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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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/zd-loot-c73a2cde/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-loot-c73a2cde/inputs/seq.fa: 1 curr_seq: _GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUAACCCUCGUAAUUUAAUCUGCGAGGUAUGGCGUAAAAACCUGUUGAAAAUACUGAACUCCACGUUCAGCAAUCUUUCAACAGGUCAUAUCGGGAAACCGGUAUGGAGCCGCAAGGCUC 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 123 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: 620 n_atoms_counter: 620 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....(((((((........)))))))...))))......((((((((((.((((((((.....))))))))..)))))))))).((((((((....))))))))(((((....)))))._ nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 11, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 1, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 0, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 61, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 60, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 59, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 58, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 57, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 56, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 55, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 54, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 47, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 46, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 45, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 44, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 43, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 95, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 94, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 93, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 92, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 91, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 90, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 89, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 88, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 112, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 111, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 110, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 109, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 108, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 123.000000 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: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2477.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2477.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610539 (E_RNA) where: Base-Base interactions energy: -13.694 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.000 local terms energy: -478.916733 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -90.310 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2970.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -823.530632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.530632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.624959 (E_RNA) where: Base-Base interactions energy: -556.216 where: short stacking energy: -290.765 Base-Backbone interact. energy: 3.034 local terms energy: -332.442974 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -80.484 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 62.094 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -798.193465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.193465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.482692 (E_RNA) where: Base-Base interactions energy: -537.037 where: short stacking energy: -260.270 Base-Backbone interact. energy: -0.662 local terms energy: -316.783565 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -73.872 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 56.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -829.450825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.450825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.939183 (E_RNA) where: Base-Base interactions energy: -549.977 where: short stacking energy: -232.378 Base-Backbone interact. energy: -0.922 local terms energy: -333.040331 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 54.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -636.301372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.301372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.061503 (E_RNA) where: Base-Base interactions energy: -463.678 where: short stacking energy: -223.692 Base-Backbone interact. energy: -2.044 local terms energy: -297.339179 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 126.760 (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: 2 Temperature: 1.100000 Total energy: -682.675974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.675974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.845037 (E_RNA) where: Base-Base interactions energy: -474.740 where: short stacking energy: -222.090 Base-Backbone interact. energy: -0.140 local terms energy: -314.964749 where: bonds (distance) C4'-P energy: -69.503 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 107.169 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -654.785820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.785820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.615133 (E_RNA) where: Base-Base interactions energy: -463.435 where: short stacking energy: -205.319 Base-Backbone interact. energy: -1.339 local terms energy: -287.841589 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 97.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -676.516710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.516710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.095104 (E_RNA) where: Base-Base interactions energy: -451.407 where: short stacking energy: -189.043 Base-Backbone interact. energy: 3.885 local terms energy: -283.573706 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 54.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -640.604710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.604710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.908495 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -190.125 Base-Backbone interact. energy: 0.048 local terms energy: -261.479357 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 52.304 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -500.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684132 (E_RNA) where: Base-Base interactions energy: -353.477 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.618 local terms energy: -226.589040 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -65.200 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 80.367 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -740.628734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.628734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.137217 (E_RNA) where: Base-Base interactions energy: -557.711 where: short stacking energy: -228.256 Base-Backbone interact. energy: 0.948 local terms energy: -296.373986 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 112.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1054.734955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.734955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.364173 (E_RNA) where: Base-Base interactions energy: -733.617 where: short stacking energy: -333.225 Base-Backbone interact. energy: -1.068 local terms energy: -360.679394 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -79.194 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -83.102 Dist. restrs. and SS energy: 40.629 (S_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: -1015.058510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.058510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.114188 (E_RNA) where: Base-Base interactions energy: -688.602 where: short stacking energy: -315.413 Base-Backbone interact. energy: -0.232 local terms energy: -363.280090 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -78.919 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -81.040 Dist. restrs. and SS energy: 37.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -927.469672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.469672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.227551 (E_RNA) where: Base-Base interactions energy: -618.339 where: short stacking energy: -295.313 Base-Backbone interact. energy: -0.740 local terms energy: -338.147983 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -74.435 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: 29.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -913.982462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.982462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.206902 (E_RNA) where: Base-Base interactions energy: -641.091 where: short stacking energy: -283.413 Base-Backbone interact. energy: -1.142 local terms energy: -331.973761 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -70.301 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -72.901 Dist. restrs. and SS energy: 60.224 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -801.426943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.426943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.783149 (E_RNA) where: Base-Base interactions energy: -558.688 where: short stacking energy: -252.174 Base-Backbone interact. energy: -2.209 local terms energy: -318.886247 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: 78.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -817.936552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.936552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.909894 (E_RNA) where: Base-Base interactions energy: -558.706 where: short stacking energy: -245.223 Base-Backbone interact. energy: 3.373 local terms energy: -305.576891 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 42.973 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -804.716137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.716137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.950237 (E_RNA) where: Base-Base interactions energy: -541.103 where: short stacking energy: -224.953 Base-Backbone interact. energy: -1.478 local terms energy: -307.369321 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -74.387 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 45.234 (S_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: -796.233164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.233164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.378845 (E_RNA) where: Base-Base interactions energy: -557.136 where: short stacking energy: -248.741 Base-Backbone interact. energy: -1.049 local terms energy: -266.193078 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -63.814 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 28.146 (S_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: -540.570449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267503 (E_RNA) where: Base-Base interactions energy: -345.885 where: short stacking energy: -177.372 Base-Backbone interact. energy: 2.283 local terms energy: -267.665582 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 70.697 (S_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: -810.136009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.136009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.797836 (E_RNA) where: Base-Base interactions energy: -625.449 where: short stacking energy: -262.246 Base-Backbone interact. energy: -1.896 local terms energy: -276.452824 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 93.662 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1115.850852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.850852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.393739 (E_RNA) where: Base-Base interactions energy: -761.566 where: short stacking energy: -340.585 Base-Backbone interact. energy: -1.835 local terms energy: -381.993385 where: bonds (distance) C4'-P energy: -75.115 bonds (distance) P-C4' energy: -82.023 flat angles C4'-P-C4' energy: -83.130 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -90.659 Dist. restrs. and SS energy: 29.543 (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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1079.270421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.270421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.457589 (E_RNA) where: Base-Base interactions energy: -746.692 where: short stacking energy: -317.488 Base-Backbone interact. energy: -0.680 local terms energy: -356.085157 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -91.107 Dist. restrs. and SS energy: 24.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1060.741644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.741644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.874866 (E_RNA) where: Base-Base interactions energy: -754.981 where: short stacking energy: -302.489 Base-Backbone interact. energy: -2.140 local terms energy: -350.753626 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -74.892 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: 47.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -939.413068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.413068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.671119 (E_RNA) where: Base-Base interactions energy: -632.771 where: short stacking energy: -302.928 Base-Backbone interact. energy: -3.032 local terms energy: -338.868331 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -73.208 Dist. restrs. and SS energy: 35.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -969.233780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.233780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.776276 (E_RNA) where: Base-Base interactions energy: -686.571 where: short stacking energy: -293.293 Base-Backbone interact. energy: -1.620 local terms energy: -339.584937 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 58.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -784.649164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.649164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.151446 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -227.084 Base-Backbone interact. energy: -1.914 local terms energy: -323.459532 where: bonds (distance) C4'-P energy: -77.879 bonds (distance) P-C4' energy: -73.711 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 36.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -870.906940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.906940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.363967 (E_RNA) where: Base-Base interactions energy: -630.759 where: short stacking energy: -257.499 Base-Backbone interact. energy: -2.991 local terms energy: -274.613895 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 37.457 (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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -854.367003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.367003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.790975 (E_RNA) where: Base-Base interactions energy: -592.870 where: short stacking energy: -268.272 Base-Backbone interact. energy: -0.422 local terms energy: -300.499108 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -66.943 flat angles C4'-P-C4' energy: -65.506 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -66.102 Dist. restrs. and SS energy: 39.424 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -899.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.080214 (E_RNA) where: Base-Base interactions energy: -676.467 where: short stacking energy: -277.343 Base-Backbone interact. energy: -2.872 local terms energy: -303.741036 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -78.814 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: 83.610 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -618.268919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.268919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.296640 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -195.733 Base-Backbone interact. energy: -1.214 local terms energy: -224.871236 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 40.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1224.806495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.806495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.393183 (E_RNA) where: Base-Base interactions energy: -832.548 where: short stacking energy: -357.614 Base-Backbone interact. energy: -2.189 local terms energy: -414.655986 where: bonds (distance) C4'-P energy: -80.101 bonds (distance) P-C4' energy: -87.410 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -106.664 Dist. restrs. and SS energy: 24.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1128.240127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.240127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.917373 (E_RNA) where: Base-Base interactions energy: -791.937 where: short stacking energy: -349.842 Base-Backbone interact. energy: -0.161 local terms energy: -366.818966 where: bonds (distance) C4'-P energy: -77.981 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -97.238 Dist. restrs. and SS energy: 30.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1137.402963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.402963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.314160 (E_RNA) where: Base-Base interactions energy: -786.662 where: short stacking energy: -328.532 Base-Backbone interact. energy: 0.255 local terms energy: -381.906828 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -87.150 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -94.782 Dist. restrs. and SS energy: 30.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1076.767679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.767679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.898366 (E_RNA) where: Base-Base interactions energy: -749.117 where: short stacking energy: -324.510 Base-Backbone interact. energy: 2.333 local terms energy: -373.114229 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -76.420 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -105.289 Dist. restrs. and SS energy: 43.131 (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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -989.070132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.070132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.551504 (E_RNA) where: Base-Base interactions energy: -701.706 where: short stacking energy: -295.786 Base-Backbone interact. energy: -1.348 local terms energy: -336.497427 where: bonds (distance) C4'-P energy: -63.579 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 50.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1010.282087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.282087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.833539 (E_RNA) where: Base-Base interactions energy: -748.043 where: short stacking energy: -282.990 Base-Backbone interact. energy: -0.604 local terms energy: -304.186705 where: bonds (distance) C4'-P energy: -66.743 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: 42.551 (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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -733.106726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.106726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.200523 (E_RNA) where: Base-Base interactions energy: -491.696 where: short stacking energy: -207.273 Base-Backbone interact. energy: -0.194 local terms energy: -279.310877 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 38.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1039.789494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.789494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.938015 (E_RNA) where: Base-Base interactions energy: -754.161 where: short stacking energy: -305.396 Base-Backbone interact. energy: 0.659 local terms energy: -346.436176 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -46.641 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: 60.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -862.486686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.486686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.183610 (E_RNA) where: Base-Base interactions energy: -617.549 where: short stacking energy: -265.950 Base-Backbone interact. energy: -1.099 local terms energy: -290.535751 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 46.697 (S_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: -746.925092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.925092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.108034 (E_RNA) where: Base-Base interactions energy: -512.136 where: short stacking energy: -231.173 Base-Backbone interact. energy: -1.473 local terms energy: -266.498656 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 33.183 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1320.197617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.197617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.338268 (E_RNA) where: Base-Base interactions energy: -928.448 where: short stacking energy: -392.963 Base-Backbone interact. energy: -2.320 local terms energy: -428.570668 where: bonds (distance) C4'-P energy: -76.074 bonds (distance) P-C4' energy: -86.603 flat angles C4'-P-C4' energy: -92.413 flat angles P-C4'-P energy: -59.392 tors. eta vs tors. theta energy: -114.089 Dist. restrs. and SS energy: 39.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1129.083553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.083553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.570003 (E_RNA) where: Base-Base interactions energy: -771.469 where: short stacking energy: -323.509 Base-Backbone interact. energy: -0.525 local terms energy: -383.576168 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -71.656 flat angles C4'-P-C4' energy: -83.490 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -98.755 Dist. restrs. and SS energy: 26.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1147.319813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.319813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.469712 (E_RNA) where: Base-Base interactions energy: -815.279 where: short stacking energy: -350.176 Base-Backbone interact. energy: -3.164 local terms energy: -354.027523 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -77.432 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -92.691 Dist. restrs. and SS energy: 25.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1157.990867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.990867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.114466 (E_RNA) where: Base-Base interactions energy: -857.672 where: short stacking energy: -360.900 Base-Backbone interact. energy: -0.615 local terms energy: -344.827712 where: bonds (distance) C4'-P energy: -74.740 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -97.055 Dist. restrs. and SS energy: 45.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1110.833531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.833531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.404795 (E_RNA) where: Base-Base interactions energy: -830.527 where: short stacking energy: -321.018 Base-Backbone interact. energy: 0.622 local terms energy: -315.499654 where: bonds (distance) C4'-P energy: -75.542 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: 34.571 (S_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: 6 Temperature: 1.150000 Total energy: -995.672509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.672509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.211095 (E_RNA) where: Base-Base interactions energy: -709.008 where: short stacking energy: -293.455 Base-Backbone interact. energy: -0.419 local terms energy: -327.783599 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -72.783 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: 41.539 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1113.638521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.638521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.337411 (E_RNA) where: Base-Base interactions energy: -794.414 where: short stacking energy: -323.102 Base-Backbone interact. energy: -0.065 local terms energy: -374.858529 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -74.832 flat angles C4'-P-C4' energy: -84.852 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -98.123 Dist. restrs. and SS energy: 55.699 (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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -746.046123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.046123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.808398 (E_RNA) where: Base-Base interactions energy: -494.955 where: short stacking energy: -217.403 Base-Backbone interact. energy: -0.875 local terms energy: -284.978127 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 34.762 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -835.106713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.106713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.787167 (E_RNA) where: Base-Base interactions energy: -569.854 where: short stacking energy: -249.888 Base-Backbone interact. energy: -0.664 local terms energy: -293.268899 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -70.788 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 28.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -813.366945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.366945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.678097 (E_RNA) where: Base-Base interactions energy: -571.248 where: short stacking energy: -251.738 Base-Backbone interact. energy: -1.370 local terms energy: -278.060314 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 37.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1324.964451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.964451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.663547 (E_RNA) where: Base-Base interactions energy: -944.965 where: short stacking energy: -403.636 Base-Backbone interact. energy: -2.594 local terms energy: -423.105070 where: bonds (distance) C4'-P energy: -78.176 bonds (distance) P-C4' energy: -76.186 flat angles C4'-P-C4' energy: -90.779 flat angles P-C4'-P energy: -60.554 tors. eta vs tors. theta energy: -117.410 Dist. restrs. and SS energy: 45.699 (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: 7 Temperature: 0.950000 Total energy: -1138.533365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.533365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.932320 (E_RNA) where: Base-Base interactions energy: -786.971 where: short stacking energy: -344.091 Base-Backbone interact. energy: -0.919 local terms energy: -377.042249 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -52.490 tors. eta vs tors. theta energy: -104.037 Dist. restrs. and SS energy: 26.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1150.045291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.045291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.352594 (E_RNA) where: Base-Base interactions energy: -808.996 where: short stacking energy: -328.545 Base-Backbone interact. energy: 3.052 local terms energy: -371.408907 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -88.461 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -95.999 Dist. restrs. and SS energy: 27.307 (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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1185.422478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.422478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.496850 (E_RNA) where: Base-Base interactions energy: -847.878 where: short stacking energy: -351.976 Base-Backbone interact. energy: -0.485 local terms energy: -364.133771 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -83.878 flat angles P-C4'-P energy: -60.155 tors. eta vs tors. theta energy: -101.120 Dist. restrs. and SS energy: 27.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1156.428071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.428071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.738494 (E_RNA) where: Base-Base interactions energy: -843.301 where: short stacking energy: -359.592 Base-Backbone interact. energy: -1.725 local terms energy: -361.711693 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -103.843 Dist. restrs. and SS energy: 50.310 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1187.006825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.006825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.602986 (E_RNA) where: Base-Base interactions energy: -864.103 where: short stacking energy: -358.250 Base-Backbone interact. energy: -1.668 local terms energy: -382.831899 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -72.274 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -53.828 tors. eta vs tors. theta energy: -111.754 Dist. restrs. and SS energy: 61.596 (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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -976.233941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.233941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.376994 (E_RNA) where: Base-Base interactions energy: -682.110 where: short stacking energy: -284.090 Base-Backbone interact. energy: -0.899 local terms energy: -334.367738 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: 41.143 (S_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: 7 Temperature: 1.250000 Total energy: -890.941676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.941676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.947178 (E_RNA) where: Base-Base interactions energy: -601.586 where: short stacking energy: -248.716 Base-Backbone interact. energy: -1.481 local terms energy: -310.880408 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -73.419 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -71.639 Dist. restrs. and SS energy: 23.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -714.411137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.411137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.194009 (E_RNA) where: Base-Base interactions energy: -476.718 where: short stacking energy: -215.809 Base-Backbone interact. energy: 2.071 local terms energy: -285.546589 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 45.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -845.574356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.574356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.526513 (E_RNA) where: Base-Base interactions energy: -624.056 where: short stacking energy: -279.725 Base-Backbone interact. energy: -0.696 local terms energy: -274.775129 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: 53.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1351.738496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.738496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.534321 (E_RNA) where: Base-Base interactions energy: -970.319 where: short stacking energy: -406.236 Base-Backbone interact. energy: -2.954 local terms energy: -420.260720 where: bonds (distance) C4'-P energy: -73.832 bonds (distance) P-C4' energy: -75.101 flat angles C4'-P-C4' energy: -89.645 flat angles P-C4'-P energy: -62.123 tors. eta vs tors. theta energy: -119.559 Dist. restrs. and SS energy: 41.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1169.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.904835 (E_RNA) where: Base-Base interactions energy: -815.834 where: short stacking energy: -341.190 Base-Backbone interact. energy: -0.232 local terms energy: -384.838708 where: bonds (distance) C4'-P energy: -70.232 bonds (distance) P-C4' energy: -80.553 flat angles C4'-P-C4' energy: -73.602 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -102.769 Dist. restrs. and SS energy: 31.612 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1261.426395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.426395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.153475 (E_RNA) where: Base-Base interactions energy: -911.242 where: short stacking energy: -375.299 Base-Backbone interact. energy: -0.276 local terms energy: -381.635538 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -72.257 flat angles C4'-P-C4' energy: -74.134 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -106.817 Dist. restrs. and SS energy: 31.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1115.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.873473 (E_RNA) where: Base-Base interactions energy: -766.143 where: short stacking energy: -324.800 Base-Backbone interact. energy: -1.210 local terms energy: -376.519987 where: bonds (distance) C4'-P energy: -76.088 bonds (distance) P-C4' energy: -84.393 flat angles C4'-P-C4' energy: -73.740 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -90.291 Dist. restrs. and SS energy: 28.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1186.283218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.335743 (E_RNA) where: Base-Base interactions energy: -858.221 where: short stacking energy: -340.184 Base-Backbone interact. energy: -2.232 local terms energy: -368.882508 where: bonds (distance) C4'-P energy: -70.830 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -74.654 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -105.650 Dist. restrs. and SS energy: 43.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1213.163551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.163551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.429703 (E_RNA) where: Base-Base interactions energy: -865.657 where: short stacking energy: -378.037 Base-Backbone interact. energy: 1.608 local terms energy: -400.381228 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -81.250 flat angles P-C4'-P energy: -62.739 tors. eta vs tors. theta energy: -116.476 Dist. restrs. and SS energy: 51.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -958.173925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.173925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.452588 (E_RNA) where: Base-Base interactions energy: -637.000 where: short stacking energy: -257.336 Base-Backbone interact. energy: -0.572 local terms energy: -343.880054 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 23.279 (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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1015.177921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.177921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.042379 (E_RNA) where: Base-Base interactions energy: -736.127 where: short stacking energy: -299.882 Base-Backbone interact. energy: -1.223 local terms energy: -303.692995 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: 25.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -943.094070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.094070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.144838 (E_RNA) where: Base-Base interactions energy: -679.607 where: short stacking energy: -298.429 Base-Backbone interact. energy: 0.338 local terms energy: -310.876806 where: bonds (distance) C4'-P energy: -63.442 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -86.783 Dist. restrs. and SS energy: 47.051 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -703.785358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.785358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.060241 (E_RNA) where: Base-Base interactions energy: -459.011 where: short stacking energy: -228.497 Base-Backbone interact. energy: -0.675 local terms energy: -283.374938 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -73.601 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 39.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1375.584026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.584026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.075352 (E_RNA) where: Base-Base interactions energy: -1018.236 where: short stacking energy: -398.163 Base-Backbone interact. energy: -0.776 local terms energy: -402.062998 where: bonds (distance) C4'-P energy: -67.266 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -86.904 flat angles P-C4'-P energy: -59.597 tors. eta vs tors. theta energy: -120.185 Dist. restrs. and SS energy: 45.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1324.150737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.150737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.048690 (E_RNA) where: Base-Base interactions energy: -936.917 where: short stacking energy: -399.679 Base-Backbone interact. energy: -1.310 local terms energy: -428.822201 where: bonds (distance) C4'-P energy: -85.599 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -114.404 Dist. restrs. and SS energy: 42.898 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1149.684136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.684136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.813641 (E_RNA) where: Base-Base interactions energy: -790.014 where: short stacking energy: -324.025 Base-Backbone interact. energy: -2.266 local terms energy: -389.533710 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -84.792 flat angles C4'-P-C4' energy: -70.761 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -95.724 Dist. restrs. and SS energy: 32.130 (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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1227.751906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.751906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.792308 (E_RNA) where: Base-Base interactions energy: -883.189 where: short stacking energy: -362.134 Base-Backbone interact. energy: -2.992 local terms energy: -381.610906 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -74.087 flat angles C4'-P-C4' energy: -78.611 flat angles P-C4'-P energy: -64.624 tors. eta vs tors. theta energy: -104.811 Dist. restrs. and SS energy: 40.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1095.247428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.247428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.975987 (E_RNA) where: Base-Base interactions energy: -775.337 where: short stacking energy: -350.786 Base-Backbone interact. energy: -2.377 local terms energy: -354.261880 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -87.197 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -102.150 Dist. restrs. and SS energy: 36.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1236.607020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.607020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.680241 (E_RNA) where: Base-Base interactions energy: -904.831 where: short stacking energy: -374.947 Base-Backbone interact. energy: -0.517 local terms energy: -391.332468 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -80.679 flat angles P-C4'-P energy: -59.821 tors. eta vs tors. theta energy: -119.579 Dist. restrs. and SS energy: 60.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -952.167844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.167844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.194335 (E_RNA) where: Base-Base interactions energy: -662.454 where: short stacking energy: -261.323 Base-Backbone interact. energy: -1.476 local terms energy: -316.264773 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: 28.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -985.659488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.659488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.123446 (E_RNA) where: Base-Base interactions energy: -675.120 where: short stacking energy: -323.049 Base-Backbone interact. energy: -1.434 local terms energy: -346.570165 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -68.467 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -94.496 Dist. restrs. and SS energy: 37.464 (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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -941.187430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.187430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.729728 (E_RNA) where: Base-Base interactions energy: -689.398 where: short stacking energy: -293.055 Base-Backbone interact. energy: -0.193 local terms energy: -295.139341 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: 43.542 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -617.723880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.723880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.128628 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -199.930 Base-Backbone interact. energy: -0.587 local terms energy: -241.993106 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 42.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1357.403277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.403277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.925466 (E_RNA) where: Base-Base interactions energy: -982.468 where: short stacking energy: -391.598 Base-Backbone interact. energy: -1.958 local terms energy: -414.499851 where: bonds (distance) C4'-P energy: -75.670 bonds (distance) P-C4' energy: -81.217 flat angles C4'-P-C4' energy: -84.098 flat angles P-C4'-P energy: -61.455 tors. eta vs tors. theta energy: -112.060 Dist. restrs. and SS energy: 41.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1350.173199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.173199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.018313 (E_RNA) where: Base-Base interactions energy: -967.483 where: short stacking energy: -413.190 Base-Backbone interact. energy: -0.320 local terms energy: -429.214805 where: bonds (distance) C4'-P energy: -78.432 bonds (distance) P-C4' energy: -76.210 flat angles C4'-P-C4' energy: -90.739 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -122.468 Dist. restrs. and SS energy: 46.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1267.657217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.657217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.672353 (E_RNA) where: Base-Base interactions energy: -920.058 where: short stacking energy: -379.933 Base-Backbone interact. energy: -0.729 local terms energy: -386.885046 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -74.417 flat angles C4'-P-C4' energy: -82.055 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -108.420 Dist. restrs. and SS energy: 40.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1131.916834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.916834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.739950 (E_RNA) where: Base-Base interactions energy: -802.237 where: short stacking energy: -299.353 Base-Backbone interact. energy: 0.308 local terms energy: -362.811261 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -75.260 flat angles C4'-P-C4' energy: -80.855 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: 32.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1244.693247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.693247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.797009 (E_RNA) where: Base-Base interactions energy: -913.427 where: short stacking energy: -387.194 Base-Backbone interact. energy: 0.581 local terms energy: -378.951468 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -82.049 flat angles P-C4'-P energy: -50.362 tors. eta vs tors. theta energy: -110.909 Dist. restrs. and SS energy: 47.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1094.192515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.192515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.359770 (E_RNA) where: Base-Base interactions energy: -760.494 where: short stacking energy: -321.359 Base-Backbone interact. energy: -2.475 local terms energy: -359.390514 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -78.241 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -92.552 Dist. restrs. and SS energy: 28.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1026.719145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.719145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.158035 (E_RNA) where: Base-Base interactions energy: -746.155 where: short stacking energy: -316.019 Base-Backbone interact. energy: -1.134 local terms energy: -315.869023 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -84.831 Dist. restrs. and SS energy: 36.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -940.838436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.838436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.470320 (E_RNA) where: Base-Base interactions energy: -647.135 where: short stacking energy: -284.778 Base-Backbone interact. energy: -0.318 local terms energy: -327.017055 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -80.241 Dist. restrs. and SS energy: 33.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -971.422669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.422669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.390006 (E_RNA) where: Base-Base interactions energy: -691.024 where: short stacking energy: -284.566 Base-Backbone interact. energy: -0.502 local terms energy: -317.863198 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -82.641 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -80.792 Dist. restrs. and SS energy: 37.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -599.580816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.580816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.869691 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -173.315 Base-Backbone interact. energy: -2.521 local terms energy: -231.288627 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 41.289 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1375.378811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.378811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.854589 (E_RNA) where: Base-Base interactions energy: -985.168 where: short stacking energy: -392.336 Base-Backbone interact. energy: -2.107 local terms energy: -427.579365 where: bonds (distance) C4'-P energy: -78.991 bonds (distance) P-C4' energy: -77.739 flat angles C4'-P-C4' energy: -92.204 flat angles P-C4'-P energy: -65.080 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 39.476 (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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1288.779868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.779868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.454929 (E_RNA) where: Base-Base interactions energy: -939.561 where: short stacking energy: -382.542 Base-Backbone interact. energy: -2.166 local terms energy: -386.727568 where: bonds (distance) C4'-P energy: -74.696 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -111.100 Dist. restrs. and SS energy: 39.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1291.269586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.269586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.652618 (E_RNA) where: Base-Base interactions energy: -931.384 where: short stacking energy: -390.416 Base-Backbone interact. energy: 6.739 local terms energy: -409.007334 where: bonds (distance) C4'-P energy: -77.139 bonds (distance) P-C4' energy: -77.470 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -112.030 Dist. restrs. and SS energy: 42.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1262.035906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.035906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.713721 (E_RNA) where: Base-Base interactions energy: -923.743 where: short stacking energy: -372.855 Base-Backbone interact. energy: -1.734 local terms energy: -385.236634 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -60.669 tors. eta vs tors. theta energy: -109.993 Dist. restrs. and SS energy: 48.678 (S_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: 11 Temperature: 1.100000 Total energy: -1125.203782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.203782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.421631 (E_RNA) where: Base-Base interactions energy: -817.779 where: short stacking energy: -336.955 Base-Backbone interact. energy: -1.147 local terms energy: -346.495847 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -91.467 Dist. restrs. and SS energy: 40.218 (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: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1156.231259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.231259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.787749 (E_RNA) where: Base-Base interactions energy: -780.430 where: short stacking energy: -319.454 Base-Backbone interact. energy: -1.399 local terms energy: -397.958049 where: bonds (distance) C4'-P energy: -81.772 bonds (distance) P-C4' energy: -71.407 flat angles C4'-P-C4' energy: -83.581 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: 23.556 (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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1074.670005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.670005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.573880 (E_RNA) where: Base-Base interactions energy: -752.126 where: short stacking energy: -310.944 Base-Backbone interact. energy: -1.222 local terms energy: -350.226121 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -98.622 Dist. restrs. and SS energy: 28.904 (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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -974.055401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.055401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.718914 (E_RNA) where: Base-Base interactions energy: -684.447 where: short stacking energy: -291.379 Base-Backbone interact. energy: -1.462 local terms energy: -343.809763 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: 55.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -871.582284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.582284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.625534 (E_RNA) where: Base-Base interactions energy: -608.778 where: short stacking energy: -242.202 Base-Backbone interact. energy: 3.500 local terms energy: -303.347150 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 37.043 (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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -679.890302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.890302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.218912 (E_RNA) where: Base-Base interactions energy: -480.335 where: short stacking energy: -207.248 Base-Backbone interact. energy: 0.773 local terms energy: -248.656771 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 48.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1399.760061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.760061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.498511 (E_RNA) where: Base-Base interactions energy: -1010.152 where: short stacking energy: -411.721 Base-Backbone interact. energy: -3.077 local terms energy: -429.269964 where: bonds (distance) C4'-P energy: -75.517 bonds (distance) P-C4' energy: -87.996 flat angles C4'-P-C4' energy: -87.667 flat angles P-C4'-P energy: -58.123 tors. eta vs tors. theta energy: -119.967 Dist. restrs. and SS energy: 42.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1269.215598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.215598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.786691 (E_RNA) where: Base-Base interactions energy: -917.567 where: short stacking energy: -369.385 Base-Backbone interact. energy: -0.621 local terms energy: -397.598077 where: bonds (distance) C4'-P energy: -81.199 bonds (distance) P-C4' energy: -70.012 flat angles C4'-P-C4' energy: -78.342 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -112.637 Dist. restrs. and SS energy: 46.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1292.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.538223 (E_RNA) where: Base-Base interactions energy: -932.708 where: short stacking energy: -389.746 Base-Backbone interact. energy: -1.370 local terms energy: -396.460566 where: bonds (distance) C4'-P energy: -73.882 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -114.745 Dist. restrs. and SS energy: 38.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1270.829157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.829157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.431880 (E_RNA) where: Base-Base interactions energy: -914.409 where: short stacking energy: -379.677 Base-Backbone interact. energy: 0.388 local terms energy: -400.410950 where: bonds (distance) C4'-P energy: -81.681 bonds (distance) P-C4' energy: -78.549 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -112.366 Dist. restrs. and SS energy: 43.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1160.939790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.939790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.984122 (E_RNA) where: Base-Base interactions energy: -832.908 where: short stacking energy: -334.768 Base-Backbone interact. energy: 0.684 local terms energy: -352.760321 where: bonds (distance) C4'-P energy: -65.267 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -81.002 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -95.898 Dist. restrs. and SS energy: 24.044 (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: 12 Temperature: 1.150000 Total energy: -1101.307876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.307876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.348755 (E_RNA) where: Base-Base interactions energy: -780.746 where: short stacking energy: -316.254 Base-Backbone interact. energy: 0.429 local terms energy: -356.031984 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -88.658 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: 35.041 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1092.101596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.101596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.315004 (E_RNA) where: Base-Base interactions energy: -786.861 where: short stacking energy: -308.877 Base-Backbone interact. energy: 0.170 local terms energy: -338.623862 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -84.505 Dist. restrs. and SS energy: 33.213 (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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1070.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.272699 (E_RNA) where: Base-Base interactions energy: -782.343 where: short stacking energy: -314.669 Base-Backbone interact. energy: -2.762 local terms energy: -340.167683 where: bonds (distance) C4'-P energy: -76.908 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -96.465 Dist. restrs. and SS energy: 54.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -866.128166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.128166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.886125 (E_RNA) where: Base-Base interactions energy: -605.716 where: short stacking energy: -247.467 Base-Backbone interact. energy: -0.936 local terms energy: -295.234137 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 35.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -708.925936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.925936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.521709 (E_RNA) where: Base-Base interactions energy: -477.038 where: short stacking energy: -202.712 Base-Backbone interact. energy: -2.709 local terms energy: -276.774673 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 47.596 (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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1405.346854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.346854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.223735 (E_RNA) where: Base-Base interactions energy: -1019.116 where: short stacking energy: -417.722 Base-Backbone interact. energy: -3.041 local terms energy: -428.067605 where: bonds (distance) C4'-P energy: -71.411 bonds (distance) P-C4' energy: -83.986 flat angles C4'-P-C4' energy: -83.798 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -130.870 Dist. restrs. and SS energy: 44.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1311.798097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.798097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.814379 (E_RNA) where: Base-Base interactions energy: -946.106 where: short stacking energy: -391.486 Base-Backbone interact. energy: -1.284 local terms energy: -401.424252 where: bonds (distance) C4'-P energy: -78.520 bonds (distance) P-C4' energy: -75.406 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -111.449 Dist. restrs. and SS energy: 37.016 (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: 13 Temperature: 1.000000 Total energy: -1263.053943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.053943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.187470 (E_RNA) where: Base-Base interactions energy: -918.754 where: short stacking energy: -380.204 Base-Backbone interact. energy: -0.898 local terms energy: -393.534956 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -82.641 flat angles C4'-P-C4' energy: -67.077 flat angles P-C4'-P energy: -61.789 tors. eta vs tors. theta energy: -118.389 Dist. restrs. and SS energy: 50.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1309.015028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.015028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.065983 (E_RNA) where: Base-Base interactions energy: -956.078 where: short stacking energy: -404.970 Base-Backbone interact. energy: -1.921 local terms energy: -403.066300 where: bonds (distance) C4'-P energy: -63.919 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -87.731 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -128.531 Dist. restrs. and SS energy: 52.051 (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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1151.460504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.460504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.804438 (E_RNA) where: Base-Base interactions energy: -817.926 where: short stacking energy: -341.399 Base-Backbone interact. energy: -1.288 local terms energy: -359.590513 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -81.450 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -94.458 Dist. restrs. and SS energy: 27.344 (S_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: 13 Temperature: 1.150000 Total energy: -1141.683338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.683338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.399597 (E_RNA) where: Base-Base interactions energy: -813.055 where: short stacking energy: -340.312 Base-Backbone interact. energy: 1.063 local terms energy: -352.408042 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -70.038 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -104.528 Dist. restrs. and SS energy: 22.716 (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: 13 Temperature: 1.200000 Total energy: -1058.492525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.492525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.600223 (E_RNA) where: Base-Base interactions energy: -759.389 where: short stacking energy: -321.420 Base-Backbone interact. energy: 0.738 local terms energy: -330.949764 where: bonds (distance) C4'-P energy: -61.014 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -75.559 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 31.108 (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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1069.188932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.188932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.917847 (E_RNA) where: Base-Base interactions energy: -787.901 where: short stacking energy: -324.265 Base-Backbone interact. energy: -3.208 local terms energy: -329.809203 where: bonds (distance) C4'-P energy: -65.225 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -87.713 Dist. restrs. and SS energy: 51.729 (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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -904.921864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.921864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.353816 (E_RNA) where: Base-Base interactions energy: -655.063 where: short stacking energy: -254.609 Base-Backbone interact. energy: -1.281 local terms energy: -292.008977 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: 43.432 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -795.676778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.676778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.507590 (E_RNA) where: Base-Base interactions energy: -573.707 where: short stacking energy: -230.883 Base-Backbone interact. energy: 0.099 local terms energy: -263.900123 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: 41.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1348.568797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.568797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.819269 (E_RNA) where: Base-Base interactions energy: -951.381 where: short stacking energy: -396.940 Base-Backbone interact. energy: -1.453 local terms energy: -444.984578 where: bonds (distance) C4'-P energy: -90.040 bonds (distance) P-C4' energy: -84.210 flat angles C4'-P-C4' energy: -88.413 flat angles P-C4'-P energy: -61.704 tors. eta vs tors. theta energy: -120.618 Dist. restrs. and SS energy: 49.250 (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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1361.057278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.057278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.565769 (E_RNA) where: Base-Base interactions energy: -998.503 where: short stacking energy: -399.961 Base-Backbone interact. energy: -2.716 local terms energy: -405.347411 where: bonds (distance) C4'-P energy: -78.757 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -85.521 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -124.479 Dist. restrs. and SS energy: 45.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1336.630789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.630789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.441813 (E_RNA) where: Base-Base interactions energy: -992.616 where: short stacking energy: -417.125 Base-Backbone interact. energy: 2.475 local terms energy: -394.300692 where: bonds (distance) C4'-P energy: -73.759 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -122.757 Dist. restrs. and SS energy: 47.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1238.933921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.933921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.347772 (E_RNA) where: Base-Base interactions energy: -899.582 where: short stacking energy: -343.702 Base-Backbone interact. energy: -1.440 local terms energy: -376.326426 where: bonds (distance) C4'-P energy: -65.002 bonds (distance) P-C4' energy: -80.353 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -105.676 Dist. restrs. and SS energy: 38.414 (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: 14 Temperature: 1.100000 Total energy: -1177.061610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.061610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.183103 (E_RNA) where: Base-Base interactions energy: -821.903 where: short stacking energy: -347.319 Base-Backbone interact. energy: -3.427 local terms energy: -378.853311 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -74.948 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -110.049 Dist. restrs. and SS energy: 27.121 (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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1177.934266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.934266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.454128 (E_RNA) where: Base-Base interactions energy: -848.828 where: short stacking energy: -366.439 Base-Backbone interact. energy: -2.630 local terms energy: -361.995298 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -71.543 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -101.258 Dist. restrs. and SS energy: 35.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1068.414768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.414768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.530109 (E_RNA) where: Base-Base interactions energy: -761.737 where: short stacking energy: -317.041 Base-Backbone interact. energy: -1.387 local terms energy: -347.406292 where: bonds (distance) C4'-P energy: -68.698 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -70.074 flat angles P-C4'-P energy: -53.373 tors. eta vs tors. theta energy: -84.553 Dist. restrs. and SS energy: 42.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1100.209647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.209647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.825125 (E_RNA) where: Base-Base interactions energy: -812.598 where: short stacking energy: -323.630 Base-Backbone interact. energy: -2.266 local terms energy: -337.961346 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -71.585 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -100.832 Dist. restrs. and SS energy: 52.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -939.218733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.218733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.135999 (E_RNA) where: Base-Base interactions energy: -687.964 where: short stacking energy: -292.411 Base-Backbone interact. energy: -1.990 local terms energy: -293.181572 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: 43.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -894.554285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.554285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.521731 (E_RNA) where: Base-Base interactions energy: -619.511 where: short stacking energy: -248.284 Base-Backbone interact. energy: -0.767 local terms energy: -304.243409 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 29.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1323.927649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.927649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.300897 (E_RNA) where: Base-Base interactions energy: -960.110 where: short stacking energy: -416.423 Base-Backbone interact. energy: -1.518 local terms energy: -406.672820 where: bonds (distance) C4'-P energy: -80.959 bonds (distance) P-C4' energy: -82.282 flat angles C4'-P-C4' energy: -83.385 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -116.800 Dist. restrs. and SS energy: 44.373 (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: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1380.928820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.928820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.129487 (E_RNA) where: Base-Base interactions energy: -990.110 where: short stacking energy: -423.245 Base-Backbone interact. energy: -1.786 local terms energy: -435.233845 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -73.559 flat angles C4'-P-C4' energy: -85.409 flat angles P-C4'-P energy: -67.986 tors. eta vs tors. theta energy: -130.402 Dist. restrs. and SS energy: 46.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1343.799834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.799834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.362056 (E_RNA) where: Base-Base interactions energy: -969.008 where: short stacking energy: -396.970 Base-Backbone interact. energy: -1.131 local terms energy: -418.223209 where: bonds (distance) C4'-P energy: -83.650 bonds (distance) P-C4' energy: -69.887 flat angles C4'-P-C4' energy: -84.673 flat angles P-C4'-P energy: -59.616 tors. eta vs tors. theta energy: -120.398 Dist. restrs. and SS energy: 44.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1262.504100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.504100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.224536 (E_RNA) where: Base-Base interactions energy: -901.157 where: short stacking energy: -384.965 Base-Backbone interact. energy: -2.408 local terms energy: -396.660040 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -75.437 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -115.013 Dist. restrs. and SS energy: 37.720 (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: 15 Temperature: 1.100000 Total energy: -1195.402583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.402583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.626360 (E_RNA) where: Base-Base interactions energy: -848.889 where: short stacking energy: -358.732 Base-Backbone interact. energy: -2.140 local terms energy: -370.596979 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -75.382 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -121.707 Dist. restrs. and SS energy: 26.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1211.558533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.558533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.748523 (E_RNA) where: Base-Base interactions energy: -871.678 where: short stacking energy: -353.452 Base-Backbone interact. energy: -1.479 local terms energy: -370.590909 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -67.106 flat angles C4'-P-C4' energy: -76.666 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -110.965 Dist. restrs. and SS energy: 32.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1095.963519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.963519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.178014 (E_RNA) where: Base-Base interactions energy: -795.962 where: short stacking energy: -336.331 Base-Backbone interact. energy: 3.152 local terms energy: -351.367906 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -72.202 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -100.440 Dist. restrs. and SS energy: 48.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1094.652191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.652191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.895558 (E_RNA) where: Base-Base interactions energy: -797.134 where: short stacking energy: -320.658 Base-Backbone interact. energy: -3.122 local terms energy: -333.639979 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -79.050 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -94.927 Dist. restrs. and SS energy: 39.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -924.704827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.704827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.992335 (E_RNA) where: Base-Base interactions energy: -650.328 where: short stacking energy: -275.607 Base-Backbone interact. energy: -0.850 local terms energy: -307.813880 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -65.617 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: 34.288 (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: 15 Temperature: 1.350000 Total energy: -916.348562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.348562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.167901 (E_RNA) where: Base-Base interactions energy: -624.585 where: short stacking energy: -269.023 Base-Backbone interact. energy: -1.150 local terms energy: -321.433063 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -66.340 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: 30.819 (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: 16 Temperature: 0.900000 Total energy: -1393.934007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.934007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.504062 (E_RNA) where: Base-Base interactions energy: -1014.637 where: short stacking energy: -419.992 Base-Backbone interact. energy: -1.129 local terms energy: -425.737956 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -87.981 flat angles P-C4'-P energy: -62.277 tors. eta vs tors. theta energy: -124.497 Dist. restrs. and SS energy: 47.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1318.263452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.263452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.840079 (E_RNA) where: Base-Base interactions energy: -948.923 where: short stacking energy: -394.940 Base-Backbone interact. energy: -0.600 local terms energy: -406.317347 where: bonds (distance) C4'-P energy: -76.322 bonds (distance) P-C4' energy: -75.243 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -114.902 Dist. restrs. and SS energy: 37.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1338.307187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.307187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.352705 (E_RNA) where: Base-Base interactions energy: -957.025 where: short stacking energy: -392.601 Base-Backbone interact. energy: -0.586 local terms energy: -427.741022 where: bonds (distance) C4'-P energy: -84.310 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -94.404 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -121.281 Dist. restrs. and SS energy: 47.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1320.799105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.799105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.121433 (E_RNA) where: Base-Base interactions energy: -964.215 where: short stacking energy: -405.605 Base-Backbone interact. energy: -2.235 local terms energy: -401.671695 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -67.030 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -130.379 Dist. restrs. and SS energy: 47.322 (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: 16 Temperature: 1.100000 Total energy: -1228.383494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.383494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.756031 (E_RNA) where: Base-Base interactions energy: -884.930 where: short stacking energy: -367.445 Base-Backbone interact. energy: -0.803 local terms energy: -379.023283 where: bonds (distance) C4'-P energy: -71.561 bonds (distance) P-C4' energy: -68.557 flat angles C4'-P-C4' energy: -79.083 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -114.874 Dist. restrs. and SS energy: 36.373 (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: 16 Temperature: 1.150000 Total energy: -1163.678860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.678860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.369452 (E_RNA) where: Base-Base interactions energy: -801.466 where: short stacking energy: -343.645 Base-Backbone interact. energy: -1.926 local terms energy: -385.976947 where: bonds (distance) C4'-P energy: -67.156 bonds (distance) P-C4' energy: -70.639 flat angles C4'-P-C4' energy: -85.616 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -110.288 Dist. restrs. and SS energy: 25.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1118.041574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.041574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.223825 (E_RNA) where: Base-Base interactions energy: -797.745 where: short stacking energy: -329.158 Base-Backbone interact. energy: -1.803 local terms energy: -358.676550 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -81.344 flat angles P-C4'-P energy: -50.451 tors. eta vs tors. theta energy: -110.149 Dist. restrs. and SS energy: 40.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1125.687124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.687124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.398211 (E_RNA) where: Base-Base interactions energy: -833.761 where: short stacking energy: -343.937 Base-Backbone interact. energy: -1.951 local terms energy: -332.685918 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -95.621 Dist. restrs. and SS energy: 42.711 (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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -908.373245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.373245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.544525 (E_RNA) where: Base-Base interactions energy: -644.721 where: short stacking energy: -292.797 Base-Backbone interact. energy: -3.162 local terms energy: -291.661783 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: 31.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -838.833679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.833679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.085931 (E_RNA) where: Base-Base interactions energy: -587.662 where: short stacking energy: -236.914 Base-Backbone interact. energy: -0.566 local terms energy: -297.858433 where: bonds (distance) C4'-P energy: -75.384 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 47.252 (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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1401.380513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.380513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.060551 (E_RNA) where: Base-Base interactions energy: -1012.377 where: short stacking energy: -409.820 Base-Backbone interact. energy: -1.113 local terms energy: -439.570700 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -68.790 flat angles C4'-P-C4' energy: -94.451 flat angles P-C4'-P energy: -64.243 tors. eta vs tors. theta energy: -128.992 Dist. restrs. and SS energy: 51.680 (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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1316.172096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.172096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.205949 (E_RNA) where: Base-Base interactions energy: -959.573 where: short stacking energy: -383.481 Base-Backbone interact. energy: -0.513 local terms energy: -395.120552 where: bonds (distance) C4'-P energy: -73.446 bonds (distance) P-C4' energy: -78.004 flat angles C4'-P-C4' energy: -79.151 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -115.080 Dist. restrs. and SS energy: 39.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1339.897219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.897219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.027529 (E_RNA) where: Base-Base interactions energy: -973.401 where: short stacking energy: -392.196 Base-Backbone interact. energy: 4.174 local terms energy: -410.800632 where: bonds (distance) C4'-P energy: -78.400 bonds (distance) P-C4' energy: -82.246 flat angles C4'-P-C4' energy: -86.069 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -112.870 Dist. restrs. and SS energy: 40.130 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1306.591042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.591042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.813388 (E_RNA) where: Base-Base interactions energy: -955.447 where: short stacking energy: -391.519 Base-Backbone interact. energy: 0.908 local terms energy: -399.273967 where: bonds (distance) C4'-P energy: -69.636 bonds (distance) P-C4' energy: -65.399 flat angles C4'-P-C4' energy: -79.888 flat angles P-C4'-P energy: -64.598 tors. eta vs tors. theta energy: -119.752 Dist. restrs. and SS energy: 47.222 (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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1245.603749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.747803 (E_RNA) where: Base-Base interactions energy: -882.264 where: short stacking energy: -362.443 Base-Backbone interact. energy: 1.083 local terms energy: -402.566673 where: bonds (distance) C4'-P energy: -73.193 bonds (distance) P-C4' energy: -76.489 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -61.887 tors. eta vs tors. theta energy: -114.466 Dist. restrs. and SS energy: 38.144 (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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1150.588022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.588022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.598708 (E_RNA) where: Base-Base interactions energy: -820.255 where: short stacking energy: -359.705 Base-Backbone interact. energy: -1.753 local terms energy: -366.590283 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -113.171 Dist. restrs. and SS energy: 38.011 (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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1154.213327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.213327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.092549 (E_RNA) where: Base-Base interactions energy: -822.914 where: short stacking energy: -339.917 Base-Backbone interact. energy: 1.020 local terms energy: -365.197995 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -52.926 tors. eta vs tors. theta energy: -105.719 Dist. restrs. and SS energy: 32.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1088.884642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.884642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.892348 (E_RNA) where: Base-Base interactions energy: -806.301 where: short stacking energy: -317.818 Base-Backbone interact. energy: -1.466 local terms energy: -319.125819 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -85.226 Dist. restrs. and SS energy: 38.008 (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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -934.283371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.283371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.658909 (E_RNA) where: Base-Base interactions energy: -668.208 where: short stacking energy: -261.194 Base-Backbone interact. energy: 4.181 local terms energy: -300.631842 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -74.864 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 30.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -878.699615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.699615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.052765 (E_RNA) where: Base-Base interactions energy: -602.565 where: short stacking energy: -257.036 Base-Backbone interact. energy: -1.328 local terms energy: -318.159261 where: bonds (distance) C4'-P energy: -68.057 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -82.948 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 43.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1401.546832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.546832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.538635 (E_RNA) where: Base-Base interactions energy: -1010.149 where: short stacking energy: -441.143 Base-Backbone interact. energy: 0.170 local terms energy: -435.560068 where: bonds (distance) C4'-P energy: -84.791 bonds (distance) P-C4' energy: -72.440 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -62.694 tors. eta vs tors. theta energy: -131.348 Dist. restrs. and SS energy: 43.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1317.653407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.653407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.755148 (E_RNA) where: Base-Base interactions energy: -939.592 where: short stacking energy: -375.564 Base-Backbone interact. energy: -1.794 local terms energy: -418.369530 where: bonds (distance) C4'-P energy: -77.141 bonds (distance) P-C4' energy: -69.351 flat angles C4'-P-C4' energy: -89.314 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: -116.067 Dist. restrs. and SS energy: 42.102 (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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1315.015451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.015451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.096116 (E_RNA) where: Base-Base interactions energy: -949.976 where: short stacking energy: -377.794 Base-Backbone interact. energy: 0.377 local terms energy: -401.497254 where: bonds (distance) C4'-P energy: -81.277 bonds (distance) P-C4' energy: -71.720 flat angles C4'-P-C4' energy: -84.653 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -114.643 Dist. restrs. and SS energy: 36.081 (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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1331.135793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.135793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.669794 (E_RNA) where: Base-Base interactions energy: -1001.719 where: short stacking energy: -425.688 Base-Backbone interact. energy: -1.378 local terms energy: -380.572944 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -70.554 flat angles C4'-P-C4' energy: -78.487 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -132.458 Dist. restrs. and SS energy: 52.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1272.931888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.931888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.846947 (E_RNA) where: Base-Base interactions energy: -900.883 where: short stacking energy: -394.509 Base-Backbone interact. energy: -0.016 local terms energy: -403.948145 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -78.688 flat angles C4'-P-C4' energy: -92.469 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -127.900 Dist. restrs. and SS energy: 31.915 (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: 18 Temperature: 1.150000 Total energy: -1157.209158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.209158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.078769 (E_RNA) where: Base-Base interactions energy: -817.670 where: short stacking energy: -358.271 Base-Backbone interact. energy: 4.019 local terms energy: -376.427183 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -105.025 Dist. restrs. and SS energy: 32.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1151.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.146807 (E_RNA) where: Base-Base interactions energy: -842.567 where: short stacking energy: -330.803 Base-Backbone interact. energy: -0.391 local terms energy: -349.188479 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -77.332 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -100.380 Dist. restrs. and SS energy: 40.457 (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: 18 Temperature: 1.250000 Total energy: -1116.974169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.974169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.664220 (E_RNA) where: Base-Base interactions energy: -820.356 where: short stacking energy: -330.768 Base-Backbone interact. energy: -0.958 local terms energy: -344.350491 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -76.496 flat angles C4'-P-C4' energy: -77.177 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -90.618 Dist. restrs. and SS energy: 48.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1020.767186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.767186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.423631 (E_RNA) where: Base-Base interactions energy: -716.048 where: short stacking energy: -301.201 Base-Backbone interact. energy: -1.065 local terms energy: -339.310483 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -97.216 Dist. restrs. and SS energy: 35.656 (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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -905.005598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.005598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.810640 (E_RNA) where: Base-Base interactions energy: -666.738 where: short stacking energy: -246.798 Base-Backbone interact. energy: 0.962 local terms energy: -291.034363 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: 51.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1396.674314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.674314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.617870 (E_RNA) where: Base-Base interactions energy: -1013.869 where: short stacking energy: -422.840 Base-Backbone interact. energy: -1.383 local terms energy: -432.365626 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -76.058 flat angles C4'-P-C4' energy: -94.585 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -124.583 Dist. restrs. and SS energy: 50.944 (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: 19 Temperature: 0.950000 Total energy: -1301.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.855733 (E_RNA) where: Base-Base interactions energy: -932.373 where: short stacking energy: -376.873 Base-Backbone interact. energy: -2.830 local terms energy: -401.652205 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -78.679 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -112.259 Dist. restrs. and SS energy: 35.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1313.253973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.253973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.186498 (E_RNA) where: Base-Base interactions energy: -943.643 where: short stacking energy: -382.966 Base-Backbone interact. energy: -2.603 local terms energy: -405.940849 where: bonds (distance) C4'-P energy: -82.880 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -82.992 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -116.933 Dist. restrs. and SS energy: 38.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1325.262127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.262127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.534128 (E_RNA) where: Base-Base interactions energy: -984.865 where: short stacking energy: -400.852 Base-Backbone interact. energy: -0.688 local terms energy: -394.981001 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -73.583 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -129.076 Dist. restrs. and SS energy: 55.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1250.183069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.183069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.751420 (E_RNA) where: Base-Base interactions energy: -906.350 where: short stacking energy: -372.414 Base-Backbone interact. energy: -1.286 local terms energy: -377.114827 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -120.683 Dist. restrs. and SS energy: 34.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1184.323387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.323387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.294526 (E_RNA) where: Base-Base interactions energy: -853.649 where: short stacking energy: -357.014 Base-Backbone interact. energy: -1.433 local terms energy: -361.212201 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -80.714 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -105.771 Dist. restrs. and SS energy: 31.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1081.284978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.008635 (E_RNA) where: Base-Base interactions energy: -776.268 where: short stacking energy: -311.627 Base-Backbone interact. energy: -1.741 local terms energy: -338.999409 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -91.585 Dist. restrs. and SS energy: 35.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1090.665440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.665440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.242003 (E_RNA) where: Base-Base interactions energy: -801.692 where: short stacking energy: -330.378 Base-Backbone interact. energy: -1.621 local terms energy: -338.928968 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -95.528 Dist. restrs. and SS energy: 51.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1026.929415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.929415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.407293 (E_RNA) where: Base-Base interactions energy: -724.093 where: short stacking energy: -298.444 Base-Backbone interact. energy: -0.284 local terms energy: -332.029720 where: bonds (distance) C4'-P energy: -67.334 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: 29.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -908.080439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.080439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.453358 (E_RNA) where: Base-Base interactions energy: -689.269 where: short stacking energy: -285.081 Base-Backbone interact. energy: -1.692 local terms energy: -261.492215 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 44.373 (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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1399.339320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.339320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.759199 (E_RNA) where: Base-Base interactions energy: -999.185 where: short stacking energy: -420.971 Base-Backbone interact. energy: -2.632 local terms energy: -443.942658 where: bonds (distance) C4'-P energy: -70.390 bonds (distance) P-C4' energy: -81.984 flat angles C4'-P-C4' energy: -96.545 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -128.726 Dist. restrs. and SS energy: 46.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1320.737910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.737910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.508376 (E_RNA) where: Base-Base interactions energy: -953.186 where: short stacking energy: -388.743 Base-Backbone interact. energy: -2.365 local terms energy: -413.957264 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -76.837 flat angles C4'-P-C4' energy: -93.409 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -114.383 Dist. restrs. and SS energy: 48.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1358.550845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.550845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.373648 (E_RNA) where: Base-Base interactions energy: -985.133 where: short stacking energy: -406.585 Base-Backbone interact. energy: 0.691 local terms energy: -423.930722 where: bonds (distance) C4'-P energy: -81.695 bonds (distance) P-C4' energy: -71.831 flat angles C4'-P-C4' energy: -86.591 flat angles P-C4'-P energy: -61.370 tors. eta vs tors. theta energy: -122.444 Dist. restrs. and SS energy: 49.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1296.422874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.422874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.266095 (E_RNA) where: Base-Base interactions energy: -942.294 where: short stacking energy: -390.441 Base-Backbone interact. energy: -1.906 local terms energy: -399.065991 where: bonds (distance) C4'-P energy: -69.618 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -127.692 Dist. restrs. and SS energy: 46.843 (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: 20 Temperature: 1.100000 Total energy: -1261.932010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.206696 (E_RNA) where: Base-Base interactions energy: -882.632 where: short stacking energy: -396.501 Base-Backbone interact. energy: -0.853 local terms energy: -411.721527 where: bonds (distance) C4'-P energy: -76.122 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -127.325 Dist. restrs. and SS energy: 33.275 (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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1198.153310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.153310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.858785 (E_RNA) where: Base-Base interactions energy: -874.467 where: short stacking energy: -355.792 Base-Backbone interact. energy: -2.310 local terms energy: -349.082740 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: 27.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1105.874086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.874086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.312986 (E_RNA) where: Base-Base interactions energy: -800.044 where: short stacking energy: -338.250 Base-Backbone interact. energy: -3.312 local terms energy: -347.956832 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -67.249 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: 45.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1080.008709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.008709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.193308 (E_RNA) where: Base-Base interactions energy: -785.614 where: short stacking energy: -318.284 Base-Backbone interact. energy: -0.822 local terms energy: -327.757277 where: bonds (distance) C4'-P energy: -65.892 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -101.382 Dist. restrs. and SS energy: 34.185 (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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1006.594176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.594176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.724478 (E_RNA) where: Base-Base interactions energy: -716.299 where: short stacking energy: -301.576 Base-Backbone interact. energy: 0.120 local terms energy: -322.545026 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -81.790 Dist. restrs. and SS energy: 32.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -939.628312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.628312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.817553 (E_RNA) where: Base-Base interactions energy: -671.741 where: short stacking energy: -277.372 Base-Backbone interact. energy: -2.290 local terms energy: -315.786960 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: 50.189 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1403.165332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.165332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.393900 (E_RNA) where: Base-Base interactions energy: -1000.677 where: short stacking energy: -413.602 Base-Backbone interact. energy: -1.507 local terms energy: -440.210447 where: bonds (distance) C4'-P energy: -76.340 bonds (distance) P-C4' energy: -87.021 flat angles C4'-P-C4' energy: -85.584 flat angles P-C4'-P energy: -64.720 tors. eta vs tors. theta energy: -126.546 Dist. restrs. and SS energy: 39.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1387.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.140996 (E_RNA) where: Base-Base interactions energy: -1015.544 where: short stacking energy: -423.080 Base-Backbone interact. energy: -0.934 local terms energy: -420.663457 where: bonds (distance) C4'-P energy: -76.828 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -86.287 flat angles P-C4'-P energy: -50.542 tors. eta vs tors. theta energy: -132.935 Dist. restrs. and SS energy: 50.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1296.062615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.062615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.019925 (E_RNA) where: Base-Base interactions energy: -923.820 where: short stacking energy: -386.309 Base-Backbone interact. energy: -0.604 local terms energy: -422.595885 where: bonds (distance) C4'-P energy: -80.691 bonds (distance) P-C4' energy: -80.696 flat angles C4'-P-C4' energy: -83.655 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -124.265 Dist. restrs. and SS energy: 50.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1327.982657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.982657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.358687 (E_RNA) where: Base-Base interactions energy: -962.232 where: short stacking energy: -395.660 Base-Backbone interact. energy: -1.422 local terms energy: -411.704972 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -76.357 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -63.442 tors. eta vs tors. theta energy: -127.233 Dist. restrs. and SS energy: 47.376 (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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1299.134785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.134785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.453591 (E_RNA) where: Base-Base interactions energy: -942.781 where: short stacking energy: -385.586 Base-Backbone interact. energy: -1.156 local terms energy: -398.517016 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -77.203 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -113.310 Dist. restrs. and SS energy: 43.319 (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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1195.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.745926 (E_RNA) where: Base-Base interactions energy: -855.345 where: short stacking energy: -360.673 Base-Backbone interact. energy: -2.636 local terms energy: -375.764716 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -115.936 Dist. restrs. and SS energy: 37.764 (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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1141.317106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.317106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.463839 (E_RNA) where: Base-Base interactions energy: -833.503 where: short stacking energy: -342.954 Base-Backbone interact. energy: -3.685 local terms energy: -346.275929 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -81.113 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -98.910 Dist. restrs. and SS energy: 42.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1114.945392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.945392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.627397 (E_RNA) where: Base-Base interactions energy: -814.218 where: short stacking energy: -335.811 Base-Backbone interact. energy: 0.307 local terms energy: -335.715726 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -74.868 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -92.468 Dist. restrs. and SS energy: 34.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1045.833407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.833407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.035536 (E_RNA) where: Base-Base interactions energy: -720.314 where: short stacking energy: -298.520 Base-Backbone interact. energy: -1.245 local terms energy: -355.477050 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -67.011 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -51.658 tors. eta vs tors. theta energy: -102.383 Dist. restrs. and SS energy: 31.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -908.504014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.504014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.290221 (E_RNA) where: Base-Base interactions energy: -650.055 where: short stacking energy: -260.700 Base-Backbone interact. energy: -0.395 local terms energy: -299.839616 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -79.596 Dist. restrs. and SS energy: 41.786 (S_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: 22 Temperature: 0.900000 Total energy: -1414.977505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.977505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.537280 (E_RNA) where: Base-Base interactions energy: -1019.311 where: short stacking energy: -421.477 Base-Backbone interact. energy: -0.741 local terms energy: -439.484653 where: bonds (distance) C4'-P energy: -81.717 bonds (distance) P-C4' energy: -76.668 flat angles C4'-P-C4' energy: -86.511 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -129.078 Dist. restrs. and SS energy: 44.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1381.009256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.009256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.748201 (E_RNA) where: Base-Base interactions energy: -995.937 where: short stacking energy: -424.011 Base-Backbone interact. energy: -1.356 local terms energy: -429.455251 where: bonds (distance) C4'-P energy: -74.872 bonds (distance) P-C4' energy: -78.434 flat angles C4'-P-C4' energy: -83.067 flat angles P-C4'-P energy: -58.600 tors. eta vs tors. theta energy: -134.483 Dist. restrs. and SS energy: 45.739 (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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1336.628467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.628467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.093308 (E_RNA) where: Base-Base interactions energy: -987.385 where: short stacking energy: -397.005 Base-Backbone interact. energy: 1.087 local terms energy: -390.795091 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -120.405 Dist. restrs. and SS energy: 40.465 (S_DIST_RNA) chem. 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: -1293.271571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.271571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.276367 (E_RNA) where: Base-Base interactions energy: -934.652 where: short stacking energy: -405.411 Base-Backbone interact. energy: -2.960 local terms energy: -405.664750 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -57.318 tors. eta vs tors. theta energy: -115.215 Dist. restrs. and SS energy: 50.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1290.921805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.921805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.723719 (E_RNA) where: Base-Base interactions energy: -937.180 where: short stacking energy: -398.029 Base-Backbone interact. energy: -0.528 local terms energy: -400.016126 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -79.290 flat angles P-C4'-P energy: -57.662 tors. eta vs tors. theta energy: -125.680 Dist. restrs. and SS energy: 46.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1189.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.164414 (E_RNA) where: Base-Base interactions energy: -861.224 where: short stacking energy: -347.867 Base-Backbone interact. energy: -1.123 local terms energy: -361.817400 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -104.769 Dist. restrs. and SS energy: 34.615 (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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1139.793967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.793967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.608853 (E_RNA) where: Base-Base interactions energy: -825.728 where: short stacking energy: -340.259 Base-Backbone interact. energy: -1.462 local terms energy: -350.418780 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -70.998 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -100.921 Dist. restrs. and SS energy: 37.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1090.553647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.553647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.386782 (E_RNA) where: Base-Base interactions energy: -803.242 where: short stacking energy: -322.143 Base-Backbone interact. energy: -1.946 local terms energy: -331.198756 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -97.672 Dist. restrs. and SS energy: 45.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1022.108345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.108345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.630628 (E_RNA) where: Base-Base interactions energy: -732.320 where: short stacking energy: -303.580 Base-Backbone interact. energy: -1.132 local terms energy: -324.178732 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -80.344 Dist. restrs. and SS energy: 35.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -936.520130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.520130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.667248 (E_RNA) where: Base-Base interactions energy: -673.007 where: short stacking energy: -268.554 Base-Backbone interact. energy: 2.182 local terms energy: -318.842807 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -72.340 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 53.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1415.629859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.629859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.667453 (E_RNA) where: Base-Base interactions energy: -1019.992 where: short stacking energy: -411.467 Base-Backbone interact. energy: -0.676 local terms energy: -437.999073 where: bonds (distance) C4'-P energy: -82.301 bonds (distance) P-C4' energy: -77.085 flat angles C4'-P-C4' energy: -86.906 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -129.005 Dist. restrs. and SS energy: 43.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1378.592264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.592264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.583973 (E_RNA) where: Base-Base interactions energy: -974.355 where: short stacking energy: -417.646 Base-Backbone interact. energy: -3.172 local terms energy: -446.056937 where: bonds (distance) C4'-P energy: -78.066 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -95.412 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -132.895 Dist. restrs. and SS energy: 44.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1345.686963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.686963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.199705 (E_RNA) where: Base-Base interactions energy: -954.177 where: short stacking energy: -430.453 Base-Backbone interact. energy: -0.219 local terms energy: -434.803550 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -80.642 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -136.320 Dist. restrs. and SS energy: 43.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1260.991109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.991109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.406160 (E_RNA) where: Base-Base interactions energy: -891.077 where: short stacking energy: -370.863 Base-Backbone interact. energy: -0.375 local terms energy: -413.954056 where: bonds (distance) C4'-P energy: -81.459 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -86.042 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -108.965 Dist. restrs. and SS energy: 44.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1306.903463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.903463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.051215 (E_RNA) where: Base-Base interactions energy: -956.864 where: short stacking energy: -381.231 Base-Backbone interact. energy: -0.979 local terms energy: -395.208714 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -89.057 flat angles P-C4'-P energy: -56.939 tors. eta vs tors. theta energy: -118.672 Dist. restrs. and SS energy: 46.148 (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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1195.267762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.267762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.032083 (E_RNA) where: Base-Base interactions energy: -853.999 where: short stacking energy: -362.352 Base-Backbone interact. energy: -1.559 local terms energy: -372.474517 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -83.777 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -120.728 Dist. restrs. and SS energy: 32.764 (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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1147.592194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.592194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.638957 (E_RNA) where: Base-Base interactions energy: -824.448 where: short stacking energy: -351.440 Base-Backbone interact. energy: -1.269 local terms energy: -355.921950 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -78.864 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -103.834 Dist. restrs. and SS energy: 34.047 (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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1105.470003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.470003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.708462 (E_RNA) where: Base-Base interactions energy: -809.064 where: short stacking energy: -311.957 Base-Backbone interact. energy: -3.277 local terms energy: -347.368332 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -74.368 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -95.828 Dist. restrs. and SS energy: 54.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1027.389577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.389577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.515413 (E_RNA) where: Base-Base interactions energy: -754.126 where: short stacking energy: -313.778 Base-Backbone interact. energy: 2.631 local terms energy: -320.020147 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 44.126 (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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -926.358084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.358084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.380502 (E_RNA) where: Base-Base interactions energy: -679.991 where: short stacking energy: -268.049 Base-Backbone interact. energy: 1.142 local terms energy: -289.531545 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 42.022 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1419.495170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.495170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.799781 (E_RNA) where: Base-Base interactions energy: -1026.885 where: short stacking energy: -426.657 Base-Backbone interact. energy: -3.185 local terms energy: -442.730406 where: bonds (distance) C4'-P energy: -80.498 bonds (distance) P-C4' energy: -81.820 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -128.665 Dist. restrs. and SS energy: 53.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1398.115260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.115260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.929231 (E_RNA) where: Base-Base interactions energy: -1005.148 where: short stacking energy: -416.134 Base-Backbone interact. energy: -1.377 local terms energy: -436.403800 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -74.419 flat angles C4'-P-C4' energy: -83.762 flat angles P-C4'-P energy: -67.161 tors. eta vs tors. theta energy: -133.799 Dist. restrs. and SS energy: 44.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1355.382659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.382659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.028288 (E_RNA) where: Base-Base interactions energy: -964.870 where: short stacking energy: -400.191 Base-Backbone interact. energy: 0.651 local terms energy: -435.809381 where: bonds (distance) C4'-P energy: -81.951 bonds (distance) P-C4' energy: -82.091 flat angles C4'-P-C4' energy: -88.456 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -128.040 Dist. restrs. and SS energy: 44.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1292.592328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.592328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.108250 (E_RNA) where: Base-Base interactions energy: -930.472 where: short stacking energy: -390.855 Base-Backbone interact. energy: -2.197 local terms energy: -403.439020 where: bonds (distance) C4'-P energy: -64.777 bonds (distance) P-C4' energy: -67.172 flat angles C4'-P-C4' energy: -84.536 flat angles P-C4'-P energy: -69.682 tors. eta vs tors. theta energy: -117.272 Dist. restrs. and SS energy: 43.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1281.155262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.155262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.455967 (E_RNA) where: Base-Base interactions energy: -945.180 where: short stacking energy: -396.423 Base-Backbone interact. energy: -1.471 local terms energy: -380.804849 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -82.437 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -122.267 Dist. restrs. and SS energy: 46.301 (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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1145.868485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.301449 (E_RNA) where: Base-Base interactions energy: -827.015 where: short stacking energy: -350.556 Base-Backbone interact. energy: -0.363 local terms energy: -349.923518 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -106.564 Dist. restrs. and SS energy: 31.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1137.394087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.394087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.501031 (E_RNA) where: Base-Base interactions energy: -804.507 where: short stacking energy: -337.995 Base-Backbone interact. energy: -0.945 local terms energy: -366.048297 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -73.159 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 34.107 (S_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: 24 Temperature: 1.250000 Total energy: -1094.152645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.152645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.089166 (E_RNA) where: Base-Base interactions energy: -782.369 where: short stacking energy: -315.886 Base-Backbone interact. energy: 0.753 local terms energy: -357.472943 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -80.321 flat angles C4'-P-C4' energy: -76.176 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -89.851 Dist. restrs. and SS energy: 44.937 (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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1022.499014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.499014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.234942 (E_RNA) where: Base-Base interactions energy: -742.399 where: short stacking energy: -310.887 Base-Backbone interact. energy: 2.067 local terms energy: -311.903004 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: 29.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -914.430566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.430566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.296835 (E_RNA) where: Base-Base interactions energy: -680.846 where: short stacking energy: -267.028 Base-Backbone interact. energy: 1.503 local terms energy: -276.953915 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 41.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1400.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.405381 (E_RNA) where: Base-Base interactions energy: -1012.030 where: short stacking energy: -416.709 Base-Backbone interact. energy: -1.205 local terms energy: -439.170396 where: bonds (distance) C4'-P energy: -72.116 bonds (distance) P-C4' energy: -80.797 flat angles C4'-P-C4' energy: -92.215 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -132.619 Dist. restrs. and SS energy: 52.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1406.462986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.462986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.179835 (E_RNA) where: Base-Base interactions energy: -1001.821 where: short stacking energy: -426.388 Base-Backbone interact. energy: -3.621 local terms energy: -449.737808 where: bonds (distance) C4'-P energy: -83.743 bonds (distance) P-C4' energy: -81.760 flat angles C4'-P-C4' energy: -89.444 flat angles P-C4'-P energy: -58.235 tors. eta vs tors. theta energy: -136.556 Dist. restrs. and SS energy: 48.717 (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: 25 Temperature: 1.000000 Total energy: -1341.615956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.615956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.828949 (E_RNA) where: Base-Base interactions energy: -977.923 where: short stacking energy: -411.657 Base-Backbone interact. energy: -1.284 local terms energy: -408.621309 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -79.084 flat angles C4'-P-C4' energy: -82.359 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -127.281 Dist. restrs. and SS energy: 46.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1326.921331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.921331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.856460 (E_RNA) where: Base-Base interactions energy: -966.030 where: short stacking energy: -373.251 Base-Backbone interact. energy: -1.235 local terms energy: -399.591468 where: bonds (distance) C4'-P energy: -80.939 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -115.620 Dist. restrs. and SS energy: 39.935 (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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1262.256930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.256930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.635680 (E_RNA) where: Base-Base interactions energy: -919.329 where: short stacking energy: -370.892 Base-Backbone interact. energy: -0.985 local terms energy: -387.321871 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -110.513 Dist. restrs. and SS energy: 45.379 (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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1162.708194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.708194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.269160 (E_RNA) where: Base-Base interactions energy: -804.701 where: short stacking energy: -349.973 Base-Backbone interact. energy: 1.797 local terms energy: -394.365355 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -86.395 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -113.631 Dist. restrs. and SS energy: 34.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1137.073165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.073165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.812931 (E_RNA) where: Base-Base interactions energy: -809.990 where: short stacking energy: -343.664 Base-Backbone interact. energy: -0.625 local terms energy: -363.197196 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -75.922 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -115.657 Dist. restrs. and SS energy: 36.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1115.012888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.012888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.910299 (E_RNA) where: Base-Base interactions energy: -789.229 where: short stacking energy: -332.319 Base-Backbone interact. energy: -2.633 local terms energy: -360.048922 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -82.806 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -100.971 Dist. restrs. and SS energy: 36.897 (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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1045.982152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.982152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.067625 (E_RNA) where: Base-Base interactions energy: -746.436 where: short stacking energy: -301.951 Base-Backbone interact. energy: -0.726 local terms energy: -331.905708 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -76.539 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: 33.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1004.179557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.179557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.216972 (E_RNA) where: Base-Base interactions energy: -750.390 where: short stacking energy: -287.228 Base-Backbone interact. energy: -2.739 local terms energy: -307.087907 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 56.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1408.008165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.008165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.881305 (E_RNA) where: Base-Base interactions energy: -1005.324 where: short stacking energy: -421.170 Base-Backbone interact. energy: -1.386 local terms energy: -448.170441 where: bonds (distance) C4'-P energy: -85.353 bonds (distance) P-C4' energy: -85.617 flat angles C4'-P-C4' energy: -83.316 flat angles P-C4'-P energy: -58.864 tors. eta vs tors. theta energy: -135.020 Dist. restrs. and SS energy: 46.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1381.714378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.714378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.063714 (E_RNA) where: Base-Base interactions energy: -1006.542 where: short stacking energy: -410.294 Base-Backbone interact. energy: -2.138 local terms energy: -420.383719 where: bonds (distance) C4'-P energy: -73.674 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -90.857 flat angles P-C4'-P energy: -60.920 tors. eta vs tors. theta energy: -128.424 Dist. restrs. and SS energy: 47.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1344.240836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.240836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.871805 (E_RNA) where: Base-Base interactions energy: -990.464 where: short stacking energy: -389.814 Base-Backbone interact. energy: 2.415 local terms energy: -403.821972 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -73.714 flat angles C4'-P-C4' energy: -83.129 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -126.172 Dist. restrs. and SS energy: 47.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1356.776321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.776321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.584346 (E_RNA) where: Base-Base interactions energy: -987.357 where: short stacking energy: -412.701 Base-Backbone interact. energy: -2.276 local terms energy: -412.951286 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -86.548 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -131.400 Dist. restrs. and SS energy: 45.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1213.482598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.482598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.640696 (E_RNA) where: Base-Base interactions energy: -890.771 where: short stacking energy: -375.410 Base-Backbone interact. energy: -2.180 local terms energy: -360.690399 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -53.491 tors. eta vs tors. theta energy: -106.066 Dist. restrs. and SS energy: 40.158 (S_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: 26 Temperature: 1.150000 Total energy: -1177.993077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.993077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.101471 (E_RNA) where: Base-Base interactions energy: -867.865 where: short stacking energy: -359.232 Base-Backbone interact. energy: -0.798 local terms energy: -349.437946 where: bonds (distance) C4'-P energy: -61.755 bonds (distance) P-C4' energy: -77.972 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -104.242 Dist. restrs. and SS energy: 40.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1132.083101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.083101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.522000 (E_RNA) where: Base-Base interactions energy: -818.851 where: short stacking energy: -349.890 Base-Backbone interact. energy: 2.187 local terms energy: -364.858200 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -78.064 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -105.371 Dist. restrs. and SS energy: 49.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1111.289022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.289022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.848071 (E_RNA) where: Base-Base interactions energy: -780.753 where: short stacking energy: -345.927 Base-Backbone interact. energy: 1.308 local terms energy: -367.403137 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -74.387 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -119.344 Dist. restrs. and SS energy: 35.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1042.372165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.372165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.692392 (E_RNA) where: Base-Base interactions energy: -762.462 where: short stacking energy: -310.562 Base-Backbone interact. energy: -1.869 local terms energy: -313.361553 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 35.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -970.362654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.362654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.292807 (E_RNA) where: Base-Base interactions energy: -697.589 where: short stacking energy: -277.765 Base-Backbone interact. energy: -1.699 local terms energy: -315.005268 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: 43.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1412.396888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.396888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.525448 (E_RNA) where: Base-Base interactions energy: -1038.894 where: short stacking energy: -428.458 Base-Backbone interact. energy: -0.626 local terms energy: -426.005750 where: bonds (distance) C4'-P energy: -71.243 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -96.352 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -130.974 Dist. restrs. and SS energy: 53.129 (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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1377.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.721566 (E_RNA) where: Base-Base interactions energy: -1003.397 where: short stacking energy: -416.670 Base-Backbone interact. energy: -1.374 local terms energy: -423.950871 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -86.484 flat angles C4'-P-C4' energy: -85.960 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -133.067 Dist. restrs. and SS energy: 50.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1364.628015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.839303 (E_RNA) where: Base-Base interactions energy: -987.471 where: short stacking energy: -410.753 Base-Backbone interact. energy: -0.816 local terms energy: -422.551572 where: bonds (distance) C4'-P energy: -75.422 bonds (distance) P-C4' energy: -77.725 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -128.128 Dist. restrs. and SS energy: 46.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1334.294632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.764099 (E_RNA) where: Base-Base interactions energy: -983.081 where: short stacking energy: -405.446 Base-Backbone interact. energy: -0.548 local terms energy: -401.135542 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -88.541 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -127.829 Dist. restrs. and SS energy: 50.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1250.493224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.407489 (E_RNA) where: Base-Base interactions energy: -911.475 where: short stacking energy: -384.418 Base-Backbone interact. energy: -2.018 local terms energy: -381.913957 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -71.344 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -115.702 Dist. restrs. and SS energy: 44.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1208.514776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.514776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.363386 (E_RNA) where: Base-Base interactions energy: -879.786 where: short stacking energy: -359.734 Base-Backbone interact. energy: 2.089 local terms energy: -377.666262 where: bonds (distance) C4'-P energy: -64.180 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -82.637 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -103.090 Dist. restrs. and SS energy: 46.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1113.457088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.457088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.420958 (E_RNA) where: Base-Base interactions energy: -802.480 where: short stacking energy: -337.925 Base-Backbone interact. energy: -1.372 local terms energy: -350.569196 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -95.283 Dist. restrs. and SS energy: 40.964 (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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1129.115236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.115236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.463016 (E_RNA) where: Base-Base interactions energy: -832.312 where: short stacking energy: -356.240 Base-Backbone interact. energy: -1.380 local terms energy: -335.771479 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -109.153 Dist. restrs. and SS energy: 40.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1035.576782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.576782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.549341 (E_RNA) where: Base-Base interactions energy: -753.421 where: short stacking energy: -315.153 Base-Backbone interact. energy: -1.748 local terms energy: -320.380058 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -95.599 Dist. restrs. and SS energy: 39.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1009.521682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.521682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.571068 (E_RNA) where: Base-Base interactions energy: -742.508 where: short stacking energy: -303.300 Base-Backbone interact. energy: -0.443 local terms energy: -305.619731 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: 39.049 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1395.660650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.660650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.839391 (E_RNA) where: Base-Base interactions energy: -1007.279 where: short stacking energy: -407.798 Base-Backbone interact. energy: -1.615 local terms energy: -434.945360 where: bonds (distance) C4'-P energy: -75.209 bonds (distance) P-C4' energy: -79.066 flat angles C4'-P-C4' energy: -91.562 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -129.013 Dist. restrs. and SS energy: 48.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1400.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.882819 (E_RNA) where: Base-Base interactions energy: -1015.116 where: short stacking energy: -409.156 Base-Backbone interact. energy: 0.818 local terms energy: -439.584591 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -85.359 flat angles C4'-P-C4' energy: -85.248 flat angles P-C4'-P energy: -67.486 tors. eta vs tors. theta energy: -133.813 Dist. restrs. and SS energy: 53.135 (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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1368.573296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.573296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.249138 (E_RNA) where: Base-Base interactions energy: -989.109 where: short stacking energy: -407.670 Base-Backbone interact. energy: 0.053 local terms energy: -426.193726 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -91.908 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -136.096 Dist. restrs. and SS energy: 46.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1302.422365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.422365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.949661 (E_RNA) where: Base-Base interactions energy: -923.761 where: short stacking energy: -390.009 Base-Backbone interact. energy: -0.904 local terms energy: -422.284628 where: bonds (distance) C4'-P energy: -79.984 bonds (distance) P-C4' energy: -79.698 flat angles C4'-P-C4' energy: -84.688 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -119.285 Dist. restrs. and SS energy: 44.527 (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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1259.562381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.562381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.465007 (E_RNA) where: Base-Base interactions energy: -920.755 where: short stacking energy: -392.992 Base-Backbone interact. energy: 0.945 local terms energy: -379.655125 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -65.723 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -56.342 tors. eta vs tors. theta energy: -115.857 Dist. restrs. and SS energy: 39.903 (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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1235.170022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.170022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.364838 (E_RNA) where: Base-Base interactions energy: -905.585 where: short stacking energy: -376.203 Base-Backbone interact. energy: -1.638 local terms energy: -375.141359 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -83.521 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -119.857 Dist. restrs. and SS energy: 47.195 (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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1155.090071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.090071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.207568 (E_RNA) where: Base-Base interactions energy: -834.294 where: short stacking energy: -348.566 Base-Backbone interact. energy: 0.489 local terms energy: -363.402349 where: bonds (distance) C4'-P energy: -72.550 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -95.273 Dist. restrs. and SS energy: 42.117 (S_DIST_RNA) chem. 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: -1105.166618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.166618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.445830 (E_RNA) where: Base-Base interactions energy: -795.813 where: short stacking energy: -308.492 Base-Backbone interact. energy: 1.056 local terms energy: -352.688814 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -80.254 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -99.999 Dist. restrs. and SS energy: 42.279 (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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1077.178276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.178276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.609175 (E_RNA) where: Base-Base interactions energy: -796.691 where: short stacking energy: -323.515 Base-Backbone interact. energy: -1.966 local terms energy: -308.952076 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -67.053 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -99.102 Dist. restrs. and SS energy: 30.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1015.160398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.160398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.193523 (E_RNA) where: Base-Base interactions energy: -729.774 where: short stacking energy: -292.155 Base-Backbone interact. energy: -1.045 local terms energy: -320.374651 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -85.141 Dist. restrs. and SS energy: 36.033 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1400.418984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.418984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.367225 (E_RNA) where: Base-Base interactions energy: -1011.505 where: short stacking energy: -413.367 Base-Backbone interact. energy: -2.246 local terms energy: -427.616295 where: bonds (distance) C4'-P energy: -77.349 bonds (distance) P-C4' energy: -79.812 flat angles C4'-P-C4' energy: -92.983 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -115.391 Dist. restrs. and SS energy: 40.948 (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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1397.449417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.449417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.027092 (E_RNA) where: Base-Base interactions energy: -1028.835 where: short stacking energy: -432.105 Base-Backbone interact. energy: 2.575 local terms energy: -414.767574 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -67.041 flat angles C4'-P-C4' energy: -88.684 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -128.104 Dist. restrs. and SS energy: 43.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1356.368723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.368723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.726915 (E_RNA) where: Base-Base interactions energy: -994.322 where: short stacking energy: -404.352 Base-Backbone interact. energy: -0.314 local terms energy: -408.090801 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -119.555 Dist. restrs. and SS energy: 46.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1294.363748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.363748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.857942 (E_RNA) where: Base-Base interactions energy: -928.517 where: short stacking energy: -369.557 Base-Backbone interact. energy: 0.117 local terms energy: -408.457826 where: bonds (distance) C4'-P energy: -76.137 bonds (distance) P-C4' energy: -79.066 flat angles C4'-P-C4' energy: -84.911 flat angles P-C4'-P energy: -57.574 tors. eta vs tors. theta energy: -110.770 Dist. restrs. and SS energy: 42.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1283.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.583932 (E_RNA) where: Base-Base interactions energy: -928.083 where: short stacking energy: -396.406 Base-Backbone interact. energy: 1.591 local terms energy: -403.091848 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -113.535 Dist. restrs. and SS energy: 46.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1246.198317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.198317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.874358 (E_RNA) where: Base-Base interactions energy: -913.015 where: short stacking energy: -393.860 Base-Backbone interact. energy: 2.376 local terms energy: -385.234489 where: bonds (distance) C4'-P energy: -70.404 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -82.255 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -110.676 Dist. restrs. and SS energy: 49.676 (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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1208.165114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.259176 (E_RNA) where: Base-Base interactions energy: -903.523 where: short stacking energy: -379.011 Base-Backbone interact. energy: -1.249 local terms energy: -348.487296 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -73.566 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -106.717 Dist. restrs. and SS energy: 45.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1124.856498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.856498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.272196 (E_RNA) where: Base-Base interactions energy: -819.592 where: short stacking energy: -326.611 Base-Backbone interact. energy: -2.140 local terms energy: -336.540154 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -104.010 Dist. restrs. and SS energy: 33.416 (S_DIST_RNA) chem. 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: -1079.794480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.794480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.568174 (E_RNA) where: Base-Base interactions energy: -775.115 where: short stacking energy: -330.745 Base-Backbone interact. energy: -0.642 local terms energy: -346.810735 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -76.941 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -102.308 Dist. restrs. and SS energy: 42.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1039.884497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.884497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.840612 (E_RNA) where: Base-Base interactions energy: -749.761 where: short stacking energy: -298.235 Base-Backbone interact. energy: -1.737 local terms energy: -317.342885 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -88.180 Dist. restrs. and SS energy: 28.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1402.008955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.008955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.212507 (E_RNA) where: Base-Base interactions energy: -1016.027 where: short stacking energy: -417.481 Base-Backbone interact. energy: -0.675 local terms energy: -429.510574 where: bonds (distance) C4'-P energy: -79.130 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -88.168 flat angles P-C4'-P energy: -68.286 tors. eta vs tors. theta energy: -124.732 Dist. restrs. and SS energy: 44.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1393.379214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.379214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.772930 (E_RNA) where: Base-Base interactions energy: -1007.082 where: short stacking energy: -410.245 Base-Backbone interact. energy: -4.146 local terms energy: -428.545323 where: bonds (distance) C4'-P energy: -74.140 bonds (distance) P-C4' energy: -79.109 flat angles C4'-P-C4' energy: -81.163 flat angles P-C4'-P energy: -61.368 tors. eta vs tors. theta energy: -132.765 Dist. restrs. and SS energy: 46.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1378.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.065638 (E_RNA) where: Base-Base interactions energy: -1012.808 where: short stacking energy: -417.246 Base-Backbone interact. energy: -2.165 local terms energy: -407.092884 where: bonds (distance) C4'-P energy: -61.884 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -86.362 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -128.668 Dist. restrs. and SS energy: 43.968 (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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1284.746679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.746679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.619125 (E_RNA) where: Base-Base interactions energy: -930.716 where: short stacking energy: -391.294 Base-Backbone interact. energy: -1.187 local terms energy: -399.715754 where: bonds (distance) C4'-P energy: -79.530 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -59.341 tors. eta vs tors. theta energy: -110.182 Dist. restrs. and SS energy: 46.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1270.082970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.082970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.823913 (E_RNA) where: Base-Base interactions energy: -913.840 where: short stacking energy: -383.180 Base-Backbone interact. energy: -2.145 local terms energy: -391.838629 where: bonds (distance) C4'-P energy: -74.113 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -83.473 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 37.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1259.276649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.276649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.322493 (E_RNA) where: Base-Base interactions energy: -914.898 where: short stacking energy: -379.601 Base-Backbone interact. energy: 0.239 local terms energy: -389.664373 where: bonds (distance) C4'-P energy: -65.526 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -115.457 Dist. restrs. and SS energy: 45.046 (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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1214.563674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.563674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.103567 (E_RNA) where: Base-Base interactions energy: -888.582 where: short stacking energy: -349.831 Base-Backbone interact. energy: 0.889 local terms energy: -370.411395 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -70.722 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -107.472 Dist. restrs. and SS energy: 43.540 (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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1084.813665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.813665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.053876 (E_RNA) where: Base-Base interactions energy: -785.975 where: short stacking energy: -332.801 Base-Backbone interact. energy: -1.692 local terms energy: -329.386329 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -78.844 flat angles P-C4'-P energy: -55.342 tors. eta vs tors. theta energy: -96.741 Dist. restrs. and SS energy: 32.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1081.079847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.079847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.841798 (E_RNA) where: Base-Base interactions energy: -780.714 where: short stacking energy: -309.203 Base-Backbone interact. energy: 1.902 local terms energy: -331.029992 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: 28.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1098.085230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.085230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.905312 (E_RNA) where: Base-Base interactions energy: -818.646 where: short stacking energy: -330.583 Base-Backbone interact. energy: 1.578 local terms energy: -334.836455 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -104.613 Dist. restrs. and SS energy: 53.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1373.536550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.536550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.710948 (E_RNA) where: Base-Base interactions energy: -996.663 where: short stacking energy: -411.485 Base-Backbone interact. energy: -2.422 local terms energy: -417.626309 where: bonds (distance) C4'-P energy: -84.147 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -93.149 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -118.022 Dist. restrs. and SS energy: 43.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1392.050051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.050051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.457601 (E_RNA) where: Base-Base interactions energy: -1007.456 where: short stacking energy: -416.212 Base-Backbone interact. energy: -1.468 local terms energy: -427.533559 where: bonds (distance) C4'-P energy: -74.844 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -63.829 tors. eta vs tors. theta energy: -129.667 Dist. restrs. and SS energy: 44.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1376.680770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.680770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.256192 (E_RNA) where: Base-Base interactions energy: -997.886 where: short stacking energy: -394.070 Base-Backbone interact. energy: -3.748 local terms energy: -421.622899 where: bonds (distance) C4'-P energy: -71.552 bonds (distance) P-C4' energy: -77.747 flat angles C4'-P-C4' energy: -87.718 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -121.954 Dist. restrs. and SS energy: 46.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1304.107943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.107943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.793258 (E_RNA) where: Base-Base interactions energy: -976.946 where: short stacking energy: -393.247 Base-Backbone interact. energy: -1.572 local terms energy: -371.275150 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -119.404 Dist. restrs. and SS energy: 45.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1263.504139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.504139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.292779 (E_RNA) where: Base-Base interactions energy: -922.619 where: short stacking energy: -385.379 Base-Backbone interact. energy: -0.935 local terms energy: -389.738707 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -82.194 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -113.954 Dist. restrs. and SS energy: 49.789 (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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1256.108359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.108359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.919139 (E_RNA) where: Base-Base interactions energy: -907.891 where: short stacking energy: -376.517 Base-Backbone interact. energy: -1.329 local terms energy: -390.699180 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -74.852 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -116.165 Dist. restrs. and SS energy: 43.811 (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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1220.389692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.389692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.643148 (E_RNA) where: Base-Base interactions energy: -895.892 where: short stacking energy: -380.683 Base-Backbone interact. energy: -0.409 local terms energy: -369.342327 where: bonds (distance) C4'-P energy: -65.017 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -87.968 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -107.905 Dist. restrs. and SS energy: 45.253 (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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1128.280659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.280659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.521135 (E_RNA) where: Base-Base interactions energy: -826.069 where: short stacking energy: -346.436 Base-Backbone interact. energy: -1.100 local terms energy: -334.351808 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -106.202 Dist. restrs. and SS energy: 33.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1040.050657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.050657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.171644 (E_RNA) where: Base-Base interactions energy: -769.785 where: short stacking energy: -312.898 Base-Backbone interact. energy: 0.161 local terms energy: -310.547446 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 40.121 (S_DIST_RNA) chem. 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: -1082.684267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.684267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.780488 (E_RNA) where: Base-Base interactions energy: -773.242 where: short stacking energy: -315.666 Base-Backbone interact. energy: -1.395 local terms energy: -349.144196 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -90.982 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -97.256 Dist. restrs. and SS energy: 41.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1431.210942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.210942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.294435 (E_RNA) where: Base-Base interactions energy: -1029.419 where: short stacking energy: -426.053 Base-Backbone interact. energy: -3.928 local terms energy: -446.946557 where: bonds (distance) C4'-P energy: -74.478 bonds (distance) P-C4' energy: -84.055 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -65.335 tors. eta vs tors. theta energy: -132.594 Dist. restrs. and SS energy: 49.083 (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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1362.081894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.081894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.295804 (E_RNA) where: Base-Base interactions energy: -997.281 where: short stacking energy: -412.003 Base-Backbone interact. energy: -1.146 local terms energy: -406.868081 where: bonds (distance) C4'-P energy: -73.581 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -86.359 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -117.233 Dist. restrs. and SS energy: 43.214 (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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1360.017866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.017866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.656119 (E_RNA) where: Base-Base interactions energy: -992.628 where: short stacking energy: -392.498 Base-Backbone interact. energy: 1.668 local terms energy: -409.696405 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -85.228 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -129.196 Dist. restrs. and SS energy: 40.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1305.550318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.550318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.740668 (E_RNA) where: Base-Base interactions energy: -951.510 where: short stacking energy: -388.722 Base-Backbone interact. energy: -0.707 local terms energy: -400.523732 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -77.988 flat angles C4'-P-C4' energy: -86.720 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -114.954 Dist. restrs. and SS energy: 47.190 (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: 32 Temperature: 1.100000 Total energy: -1259.962076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.962076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.764375 (E_RNA) where: Base-Base interactions energy: -909.733 where: short stacking energy: -380.771 Base-Backbone interact. energy: -0.021 local terms energy: -394.010477 where: bonds (distance) C4'-P energy: -60.669 bonds (distance) P-C4' energy: -79.239 flat angles C4'-P-C4' energy: -83.083 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -109.295 Dist. restrs. and SS energy: 43.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1184.483333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.483333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.380272 (E_RNA) where: Base-Base interactions energy: -881.206 where: short stacking energy: -356.758 Base-Backbone interact. energy: 1.149 local terms energy: -349.323610 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -111.128 Dist. restrs. and SS energy: 44.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1160.824265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.824265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.887169 (E_RNA) where: Base-Base interactions energy: -815.914 where: short stacking energy: -342.939 Base-Backbone interact. energy: 1.071 local terms energy: -381.044442 where: bonds (distance) C4'-P energy: -83.305 bonds (distance) P-C4' energy: -67.158 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -108.752 Dist. restrs. and SS energy: 35.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1189.639252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.639252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.785264 (E_RNA) where: Base-Base interactions energy: -892.518 where: short stacking energy: -346.135 Base-Backbone interact. energy: -0.706 local terms energy: -344.561251 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -77.904 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -107.154 Dist. restrs. and SS energy: 48.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1089.889918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.889918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.491074 (E_RNA) where: Base-Base interactions energy: -785.814 where: short stacking energy: -328.417 Base-Backbone interact. energy: 1.242 local terms energy: -337.919476 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -95.812 Dist. restrs. and SS energy: 32.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1026.542546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.542546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.770257 (E_RNA) where: Base-Base interactions energy: -756.591 where: short stacking energy: -296.784 Base-Backbone interact. energy: 2.389 local terms energy: -316.567560 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: 44.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1411.684351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.684351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.171352 (E_RNA) where: Base-Base interactions energy: -1017.012 where: short stacking energy: -419.705 Base-Backbone interact. energy: -2.214 local terms energy: -437.945930 where: bonds (distance) C4'-P energy: -84.365 bonds (distance) P-C4' energy: -80.383 flat angles C4'-P-C4' energy: -84.529 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -129.793 Dist. restrs. and SS energy: 45.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1375.120730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.120730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.016462 (E_RNA) where: Base-Base interactions energy: -1010.462 where: short stacking energy: -417.597 Base-Backbone interact. energy: -1.671 local terms energy: -407.883236 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -88.301 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -121.734 Dist. restrs. and SS energy: 44.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1378.063645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.063645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.968520 (E_RNA) where: Base-Base interactions energy: -1009.151 where: short stacking energy: -412.529 Base-Backbone interact. energy: -0.110 local terms energy: -410.707139 where: bonds (distance) C4'-P energy: -73.613 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -86.562 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -132.465 Dist. restrs. and SS energy: 41.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1281.585157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.585157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.164365 (E_RNA) where: Base-Base interactions energy: -935.122 where: short stacking energy: -388.257 Base-Backbone interact. energy: -1.052 local terms energy: -390.989921 where: bonds (distance) C4'-P energy: -70.276 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -84.744 flat angles P-C4'-P energy: -53.759 tors. eta vs tors. theta energy: -115.907 Dist. restrs. and SS energy: 45.579 (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: 33 Temperature: 1.100000 Total energy: -1303.931313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.931313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.249994 (E_RNA) where: Base-Base interactions energy: -937.911 where: short stacking energy: -397.542 Base-Backbone interact. energy: -1.823 local terms energy: -411.516448 where: bonds (distance) C4'-P energy: -74.469 bonds (distance) P-C4' energy: -74.356 flat angles C4'-P-C4' energy: -87.042 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -124.470 Dist. restrs. and SS energy: 47.319 (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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1226.568390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.568390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.401557 (E_RNA) where: Base-Base interactions energy: -915.202 where: short stacking energy: -373.601 Base-Backbone interact. energy: -1.169 local terms energy: -356.030560 where: bonds (distance) C4'-P energy: -71.783 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -72.884 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -99.469 Dist. restrs. and SS energy: 45.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1138.478619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.478619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.397243 (E_RNA) where: Base-Base interactions energy: -821.031 where: short stacking energy: -338.703 Base-Backbone interact. energy: 7.875 local terms energy: -362.240872 where: bonds (distance) C4'-P energy: -68.926 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -76.148 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: 36.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1193.147059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.147059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.708382 (E_RNA) where: Base-Base interactions energy: -863.115 where: short stacking energy: -375.649 Base-Backbone interact. energy: -1.220 local terms energy: -362.373770 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -114.942 Dist. restrs. and SS energy: 33.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1098.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.066104 (E_RNA) where: Base-Base interactions energy: -776.595 where: short stacking energy: -306.239 Base-Backbone interact. energy: -0.393 local terms energy: -354.078788 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -58.019 tors. eta vs tors. theta energy: -98.154 Dist. restrs. and SS energy: 32.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1014.424539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.424539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.037114 (E_RNA) where: Base-Base interactions energy: -736.286 where: short stacking energy: -290.730 Base-Backbone interact. energy: 2.433 local terms energy: -322.184161 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: 41.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1441.403638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.403638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.003792 (E_RNA) where: Base-Base interactions energy: -1045.668 where: short stacking energy: -423.733 Base-Backbone interact. energy: 0.783 local terms energy: -436.118828 where: bonds (distance) C4'-P energy: -75.660 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -89.016 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -127.127 Dist. restrs. and SS energy: 39.600 (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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1377.287093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.287093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.825929 (E_RNA) where: Base-Base interactions energy: -994.796 where: short stacking energy: -404.688 Base-Backbone interact. energy: -2.726 local terms energy: -427.304249 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -79.106 flat angles C4'-P-C4' energy: -90.166 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -121.569 Dist. restrs. and SS energy: 47.539 (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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1334.347244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.347244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.726864 (E_RNA) where: Base-Base interactions energy: -972.097 where: short stacking energy: -383.460 Base-Backbone interact. energy: -2.153 local terms energy: -406.476535 where: bonds (distance) C4'-P energy: -73.847 bonds (distance) P-C4' energy: -69.998 flat angles C4'-P-C4' energy: -89.006 flat angles P-C4'-P energy: -61.625 tors. eta vs tors. theta energy: -112.000 Dist. restrs. and SS energy: 46.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1364.817719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.817719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.289813 (E_RNA) where: Base-Base interactions energy: -968.569 where: short stacking energy: -407.193 Base-Backbone interact. energy: -3.986 local terms energy: -435.734634 where: bonds (distance) C4'-P energy: -76.738 bonds (distance) P-C4' energy: -83.209 flat angles C4'-P-C4' energy: -82.455 flat angles P-C4'-P energy: -66.850 tors. eta vs tors. theta energy: -126.483 Dist. restrs. and SS energy: 43.472 (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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1301.666546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.666546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.994794 (E_RNA) where: Base-Base interactions energy: -941.348 where: short stacking energy: -377.175 Base-Backbone interact. energy: -0.856 local terms energy: -403.790634 where: bonds (distance) C4'-P energy: -74.042 bonds (distance) P-C4' energy: -77.019 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -122.216 Dist. restrs. and SS energy: 44.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1232.132825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.132825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.586037 (E_RNA) where: Base-Base interactions energy: -913.455 where: short stacking energy: -363.603 Base-Backbone interact. energy: 3.054 local terms energy: -368.184712 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -110.427 Dist. restrs. and SS energy: 46.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1213.834833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.834833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.307501 (E_RNA) where: Base-Base interactions energy: -889.667 where: short stacking energy: -358.606 Base-Backbone interact. energy: -0.479 local terms energy: -367.160917 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -72.474 flat angles C4'-P-C4' energy: -81.146 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -110.305 Dist. restrs. and SS energy: 43.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1135.952741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.952741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.452846 (E_RNA) where: Base-Base interactions energy: -803.096 where: short stacking energy: -338.511 Base-Backbone interact. energy: -2.362 local terms energy: -362.994252 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -69.398 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: 32.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1077.092279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.092279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.499678 (E_RNA) where: Base-Base interactions energy: -773.037 where: short stacking energy: -317.121 Base-Backbone interact. energy: 0.458 local terms energy: -345.921216 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -95.027 Dist. restrs. and SS energy: 41.407 (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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1095.853819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.853819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.447592 (E_RNA) where: Base-Base interactions energy: -804.871 where: short stacking energy: -327.365 Base-Backbone interact. energy: -0.222 local terms energy: -327.355051 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -100.368 Dist. restrs. and SS energy: 36.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1420.414933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.414933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.189903 (E_RNA) where: Base-Base interactions energy: -1008.607 where: short stacking energy: -426.841 Base-Backbone interact. energy: -1.289 local terms energy: -455.294161 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -79.560 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -73.236 tors. eta vs tors. theta energy: -130.542 Dist. restrs. and SS energy: 44.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1366.134279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.134279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.448583 (E_RNA) where: Base-Base interactions energy: -997.967 where: short stacking energy: -406.320 Base-Backbone interact. energy: -1.099 local terms energy: -414.382503 where: bonds (distance) C4'-P energy: -69.941 bonds (distance) P-C4' energy: -82.207 flat angles C4'-P-C4' energy: -88.234 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -129.966 Dist. restrs. and SS energy: 47.314 (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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1345.359790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.359790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.438849 (E_RNA) where: Base-Base interactions energy: -976.582 where: short stacking energy: -403.486 Base-Backbone interact. energy: -2.076 local terms energy: -411.780775 where: bonds (distance) C4'-P energy: -71.794 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -59.705 tors. eta vs tors. theta energy: -122.612 Dist. restrs. and SS energy: 45.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1304.935180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.935180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.672288 (E_RNA) where: Base-Base interactions energy: -940.747 where: short stacking energy: -405.025 Base-Backbone interact. energy: -2.048 local terms energy: -405.876809 where: bonds (distance) C4'-P energy: -69.322 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -78.945 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -125.344 Dist. restrs. and SS energy: 43.737 (S_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: 35 Temperature: 1.100000 Total energy: -1330.532897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.532897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.584724 (E_RNA) where: Base-Base interactions energy: -962.191 where: short stacking energy: -398.776 Base-Backbone interact. energy: -3.184 local terms energy: -404.209144 where: bonds (distance) C4'-P energy: -80.987 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -83.063 flat angles P-C4'-P energy: -58.484 tors. eta vs tors. theta energy: -122.609 Dist. restrs. and SS energy: 39.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1189.290625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.290625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.063096 (E_RNA) where: Base-Base interactions energy: -872.143 where: short stacking energy: -358.330 Base-Backbone interact. energy: -1.179 local terms energy: -361.740413 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -101.469 Dist. restrs. and SS energy: 45.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1204.357268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.357268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.965765 (E_RNA) where: Base-Base interactions energy: -884.818 where: short stacking energy: -355.020 Base-Backbone interact. energy: -1.198 local terms energy: -358.949712 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -106.645 Dist. restrs. and SS energy: 40.608 (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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1177.462274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.462274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.955094 (E_RNA) where: Base-Base interactions energy: -857.862 where: short stacking energy: -359.230 Base-Backbone interact. energy: -0.148 local terms energy: -359.944253 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -110.837 Dist. restrs. and SS energy: 40.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1087.360902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.360902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.229678 (E_RNA) where: Base-Base interactions energy: -782.670 where: short stacking energy: -315.933 Base-Backbone interact. energy: 2.015 local terms energy: -344.573931 where: bonds (distance) C4'-P energy: -67.625 bonds (distance) P-C4' energy: -71.582 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: 37.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1128.758469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.758469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.477889 (E_RNA) where: Base-Base interactions energy: -814.792 where: short stacking energy: -333.851 Base-Backbone interact. energy: -1.891 local terms energy: -358.794451 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -103.752 Dist. restrs. and SS energy: 46.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1412.338534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.338534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.875357 (E_RNA) where: Base-Base interactions energy: -1005.836 where: short stacking energy: -427.756 Base-Backbone interact. energy: -0.226 local terms energy: -449.813404 where: bonds (distance) C4'-P energy: -79.088 bonds (distance) P-C4' energy: -78.804 flat angles C4'-P-C4' energy: -95.764 flat angles P-C4'-P energy: -63.015 tors. eta vs tors. theta energy: -133.142 Dist. restrs. and SS energy: 43.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1365.524538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.524538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.289429 (E_RNA) where: Base-Base interactions energy: -1001.670 where: short stacking energy: -411.926 Base-Backbone interact. energy: -0.227 local terms energy: -411.392919 where: bonds (distance) C4'-P energy: -80.818 bonds (distance) P-C4' energy: -71.264 flat angles C4'-P-C4' energy: -83.098 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -122.366 Dist. restrs. and SS energy: 47.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1359.736410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.736410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.589890 (E_RNA) where: Base-Base interactions energy: -984.387 where: short stacking energy: -413.086 Base-Backbone interact. energy: -1.121 local terms energy: -418.081365 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -86.121 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -128.213 Dist. restrs. and SS energy: 43.853 (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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1329.242457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.242457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.161248 (E_RNA) where: Base-Base interactions energy: -972.904 where: short stacking energy: -398.811 Base-Backbone interact. energy: -2.066 local terms energy: -400.191451 where: bonds (distance) C4'-P energy: -79.336 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -86.785 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -116.273 Dist. restrs. and SS energy: 45.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1272.880197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.880197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.578258 (E_RNA) where: Base-Base interactions energy: -950.962 where: short stacking energy: -391.844 Base-Backbone interact. energy: -1.043 local terms energy: -376.573501 where: bonds (distance) C4'-P energy: -75.458 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -122.387 Dist. restrs. and SS energy: 55.698 (S_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: -1179.230177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.230177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.633678 (E_RNA) where: Base-Base interactions energy: -847.511 where: short stacking energy: -334.964 Base-Backbone interact. energy: -1.132 local terms energy: -376.990332 where: bonds (distance) C4'-P energy: -73.246 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -84.768 flat angles P-C4'-P energy: -56.942 tors. eta vs tors. theta energy: -101.884 Dist. restrs. and SS energy: 46.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1201.058298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.058298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.363378 (E_RNA) where: Base-Base interactions energy: -861.369 where: short stacking energy: -344.660 Base-Backbone interact. energy: -2.113 local terms energy: -379.881474 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -65.432 tors. eta vs tors. theta energy: -98.635 Dist. restrs. and SS energy: 42.305 (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: 36 Temperature: 1.250000 Total energy: -1118.160876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.160876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.306736 (E_RNA) where: Base-Base interactions energy: -814.995 where: short stacking energy: -327.197 Base-Backbone interact. energy: 0.492 local terms energy: -338.803763 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -96.736 Dist. restrs. and SS energy: 35.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1143.360830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.360830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.240653 (E_RNA) where: Base-Base interactions energy: -852.966 where: short stacking energy: -338.317 Base-Backbone interact. energy: 1.326 local terms energy: -336.600217 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -76.867 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -111.983 Dist. restrs. and SS energy: 44.880 (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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1079.672501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.672501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.257978 (E_RNA) where: Base-Base interactions energy: -803.690 where: short stacking energy: -322.516 Base-Backbone interact. energy: -1.367 local terms energy: -313.201551 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -93.792 Dist. restrs. and SS energy: 38.585 (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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1412.085216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.085216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.433256 (E_RNA) where: Base-Base interactions energy: -1031.983 where: short stacking energy: -412.624 Base-Backbone interact. energy: -0.979 local terms energy: -422.471121 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -73.997 flat angles C4'-P-C4' energy: -81.852 flat angles P-C4'-P energy: -64.077 tors. eta vs tors. theta energy: -125.006 Dist. restrs. and SS energy: 43.348 (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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1368.985123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.985123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.125413 (E_RNA) where: Base-Base interactions energy: -973.532 where: short stacking energy: -409.016 Base-Backbone interact. energy: 1.440 local terms energy: -447.033751 where: bonds (distance) C4'-P energy: -86.868 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -88.122 flat angles P-C4'-P energy: -64.248 tors. eta vs tors. theta energy: -129.881 Dist. restrs. and SS energy: 50.140 (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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1357.232116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.232116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.213955 (E_RNA) where: Base-Base interactions energy: -981.963 where: short stacking energy: -413.798 Base-Backbone interact. energy: -0.356 local terms energy: -415.895113 where: bonds (distance) C4'-P energy: -79.102 bonds (distance) P-C4' energy: -66.915 flat angles C4'-P-C4' energy: -85.819 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -127.136 Dist. restrs. and SS energy: 40.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1327.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.923219 (E_RNA) where: Base-Base interactions energy: -986.392 where: short stacking energy: -405.860 Base-Backbone interact. energy: -1.852 local terms energy: -385.679509 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -77.574 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -130.357 Dist. restrs. and SS energy: 46.031 (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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1282.609431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.609431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.642792 (E_RNA) where: Base-Base interactions energy: -920.395 where: short stacking energy: -373.964 Base-Backbone interact. energy: 1.621 local terms energy: -404.868715 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -64.107 tors. eta vs tors. theta energy: -121.102 Dist. restrs. and SS energy: 41.033 (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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1218.628467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.628467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.452419 (E_RNA) where: Base-Base interactions energy: -898.345 where: short stacking energy: -373.582 Base-Backbone interact. energy: -1.036 local terms energy: -366.071152 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -78.965 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -117.271 Dist. restrs. and SS energy: 46.824 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1221.528783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.528783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.542377 (E_RNA) where: Base-Base interactions energy: -885.296 where: short stacking energy: -379.487 Base-Backbone interact. energy: -0.113 local terms energy: -378.134252 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -113.857 Dist. restrs. and SS energy: 42.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1192.679539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.679539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.618778 (E_RNA) where: Base-Base interactions energy: -868.031 where: short stacking energy: -344.062 Base-Backbone interact. energy: 1.776 local terms energy: -370.363327 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -65.508 flat angles C4'-P-C4' energy: -78.766 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -108.948 Dist. restrs. and SS energy: 43.939 (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: 37 Temperature: 1.300000 Total energy: -1056.901281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.901281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.923656 (E_RNA) where: Base-Base interactions energy: -779.779 where: short stacking energy: -328.628 Base-Backbone interact. energy: 1.885 local terms energy: -316.029572 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -97.526 Dist. restrs. and SS energy: 37.022 (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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1046.976886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.976886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.906737 (E_RNA) where: Base-Base interactions energy: -762.211 where: short stacking energy: -294.289 Base-Backbone interact. energy: 1.420 local terms energy: -320.116231 where: bonds (distance) C4'-P energy: -80.227 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -91.542 Dist. restrs. and SS energy: 33.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1414.045694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.045694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.108362 (E_RNA) where: Base-Base interactions energy: -1030.671 where: short stacking energy: -437.857 Base-Backbone interact. energy: -1.733 local terms energy: -428.704568 where: bonds (distance) C4'-P energy: -71.743 bonds (distance) P-C4' energy: -86.769 flat angles C4'-P-C4' energy: -82.903 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -127.773 Dist. restrs. and SS energy: 47.063 (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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1372.289191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.289191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.977907 (E_RNA) where: Base-Base interactions energy: -991.927 where: short stacking energy: -406.645 Base-Backbone interact. energy: -1.630 local terms energy: -425.420788 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -80.049 flat angles C4'-P-C4' energy: -80.972 flat angles P-C4'-P energy: -61.193 tors. eta vs tors. theta energy: -127.761 Dist. restrs. and SS energy: 46.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1355.021436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.021436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.787517 (E_RNA) where: Base-Base interactions energy: -980.279 where: short stacking energy: -384.151 Base-Backbone interact. energy: -3.717 local terms energy: -415.791301 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -71.882 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -117.826 Dist. restrs. and SS energy: 44.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1319.993835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.993835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.164716 (E_RNA) where: Base-Base interactions energy: -967.334 where: short stacking energy: -397.264 Base-Backbone interact. energy: -4.224 local terms energy: -391.607278 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -70.123 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -53.299 tors. eta vs tors. theta energy: -120.212 Dist. restrs. and SS energy: 43.171 (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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1254.937101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.937101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.006095 (E_RNA) where: Base-Base interactions energy: -887.093 where: short stacking energy: -369.742 Base-Backbone interact. energy: -2.220 local terms energy: -405.693280 where: bonds (distance) C4'-P energy: -77.134 bonds (distance) P-C4' energy: -71.922 flat angles C4'-P-C4' energy: -86.554 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: 40.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1226.931759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.931759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.671991 (E_RNA) where: Base-Base interactions energy: -905.473 where: short stacking energy: -367.091 Base-Backbone interact. energy: -1.899 local terms energy: -361.300227 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -113.036 Dist. restrs. and SS energy: 41.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1226.212362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.212362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.703471 (E_RNA) where: Base-Base interactions energy: -902.161 where: short stacking energy: -369.064 Base-Backbone interact. energy: 2.450 local terms energy: -376.992559 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -123.351 Dist. restrs. and SS energy: 50.491 (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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1144.395435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.395435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.907786 (E_RNA) where: Base-Base interactions energy: -840.345 where: short stacking energy: -342.949 Base-Backbone interact. energy: -1.447 local terms energy: -347.115770 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -83.110 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -93.315 Dist. restrs. and SS energy: 44.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1122.577810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.577810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.564205 (E_RNA) where: Base-Base interactions energy: -820.983 where: short stacking energy: -327.394 Base-Backbone interact. energy: -2.541 local terms energy: -341.040253 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -63.158 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -102.755 Dist. restrs. and SS energy: 41.986 (S_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: 38 Temperature: 1.350000 Total energy: -1016.712198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.712198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.054136 (E_RNA) where: Base-Base interactions energy: -744.843 where: short stacking energy: -305.072 Base-Backbone interact. energy: -2.120 local terms energy: -299.090469 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 29.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1402.104979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.104979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.715208 (E_RNA) where: Base-Base interactions energy: -1003.708 where: short stacking energy: -417.456 Base-Backbone interact. energy: -1.536 local terms energy: -446.471311 where: bonds (distance) C4'-P energy: -85.482 bonds (distance) P-C4' energy: -78.854 flat angles C4'-P-C4' energy: -93.359 flat angles P-C4'-P energy: -54.991 tors. eta vs tors. theta energy: -133.784 Dist. restrs. and SS energy: 49.610 (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: 39 Temperature: 0.950000 Total energy: -1375.267965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.267965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.250680 (E_RNA) where: Base-Base interactions energy: -1000.393 where: short stacking energy: -414.663 Base-Backbone interact. energy: 1.025 local terms energy: -415.882664 where: bonds (distance) C4'-P energy: -77.624 bonds (distance) P-C4' energy: -75.724 flat angles C4'-P-C4' energy: -86.008 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -124.968 Dist. restrs. and SS energy: 39.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1356.780674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.780674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.441454 (E_RNA) where: Base-Base interactions energy: -978.918 where: short stacking energy: -398.090 Base-Backbone interact. energy: -0.493 local terms energy: -422.030869 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -85.982 flat angles C4'-P-C4' energy: -91.731 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -125.746 Dist. restrs. and SS energy: 44.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1322.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.036589 (E_RNA) where: Base-Base interactions energy: -963.963 where: short stacking energy: -394.965 Base-Backbone interact. energy: 0.385 local terms energy: -408.458059 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -91.202 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -117.781 Dist. restrs. and SS energy: 49.988 (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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1258.057750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.771991 (E_RNA) where: Base-Base interactions energy: -933.205 where: short stacking energy: -392.367 Base-Backbone interact. energy: -0.902 local terms energy: -378.665441 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -109.108 Dist. restrs. and SS energy: 54.714 (S_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: 39 Temperature: 1.150000 Total energy: -1255.025798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.578729 (E_RNA) where: Base-Base interactions energy: -942.301 where: short stacking energy: -380.115 Base-Backbone interact. energy: -1.332 local terms energy: -360.946529 where: bonds (distance) C4'-P energy: -68.202 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -52.242 tors. eta vs tors. theta energy: -109.032 Dist. restrs. and SS energy: 49.553 (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: 39 Temperature: 1.200000 Total energy: -1208.230290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.230290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.004005 (E_RNA) where: Base-Base interactions energy: -890.339 where: short stacking energy: -372.845 Base-Backbone interact. energy: -0.656 local terms energy: -360.009835 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 42.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1141.708466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.708466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.169553 (E_RNA) where: Base-Base interactions energy: -810.500 where: short stacking energy: -339.981 Base-Backbone interact. energy: -0.277 local terms energy: -374.391968 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 43.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1101.147885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.377936 (E_RNA) where: Base-Base interactions energy: -794.093 where: short stacking energy: -331.651 Base-Backbone interact. energy: -1.290 local terms energy: -345.995248 where: bonds (distance) C4'-P energy: -66.300 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -106.124 Dist. restrs. and SS energy: 40.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1021.765888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.765888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.955084 (E_RNA) where: Base-Base interactions energy: -743.891 where: short stacking energy: -315.645 Base-Backbone interact. energy: -3.110 local terms energy: -313.954191 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: 39.189 (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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1427.819450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.819450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.447453 (E_RNA) where: Base-Base interactions energy: -1013.849 where: short stacking energy: -431.325 Base-Backbone interact. energy: -0.786 local terms energy: -462.812724 where: bonds (distance) C4'-P energy: -88.748 bonds (distance) P-C4' energy: -88.887 flat angles C4'-P-C4' energy: -88.692 flat angles P-C4'-P energy: -64.131 tors. eta vs tors. theta energy: -132.355 Dist. restrs. and SS energy: 49.628 (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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1383.634376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.634376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.494660 (E_RNA) where: Base-Base interactions energy: -1003.772 where: short stacking energy: -416.723 Base-Backbone interact. energy: -1.825 local terms energy: -428.898154 where: bonds (distance) C4'-P energy: -81.135 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -93.734 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -120.460 Dist. restrs. and SS energy: 50.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1335.863776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.863776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.917088 (E_RNA) where: Base-Base interactions energy: -970.586 where: short stacking energy: -396.640 Base-Backbone interact. energy: 0.716 local terms energy: -412.046741 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -78.110 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -70.247 tors. eta vs tors. theta energy: -120.554 Dist. restrs. and SS energy: 46.053 (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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1302.852010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.852010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.261229 (E_RNA) where: Base-Base interactions energy: -945.272 where: short stacking energy: -386.170 Base-Backbone interact. energy: -2.980 local terms energy: -403.009969 where: bonds (distance) C4'-P energy: -72.010 bonds (distance) P-C4' energy: -75.478 flat angles C4'-P-C4' energy: -80.958 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -123.977 Dist. restrs. and SS energy: 48.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1314.730636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.730636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.677659 (E_RNA) where: Base-Base interactions energy: -960.945 where: short stacking energy: -402.246 Base-Backbone interact. energy: -1.975 local terms energy: -404.756906 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -82.431 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -133.823 Dist. restrs. and SS energy: 52.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1260.770598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.770598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.206478 (E_RNA) where: Base-Base interactions energy: -914.187 where: short stacking energy: -383.942 Base-Backbone interact. energy: 2.179 local terms energy: -395.198286 where: bonds (distance) C4'-P energy: -72.970 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -116.769 Dist. restrs. and SS energy: 46.436 (S_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: 40 Temperature: 1.200000 Total energy: -1151.929792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.929792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.451510 (E_RNA) where: Base-Base interactions energy: -819.659 where: short stacking energy: -329.016 Base-Backbone interact. energy: -0.239 local terms energy: -379.553984 where: bonds (distance) C4'-P energy: -78.063 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -72.868 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -102.611 Dist. restrs. and SS energy: 47.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1160.270654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.270654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.715655 (E_RNA) where: Base-Base interactions energy: -857.237 where: short stacking energy: -348.365 Base-Backbone interact. energy: -2.331 local terms energy: -350.147592 where: bonds (distance) C4'-P energy: -76.632 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -76.065 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -102.987 Dist. restrs. and SS energy: 49.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1079.570127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.570127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.379715 (E_RNA) where: Base-Base interactions energy: -780.710 where: short stacking energy: -322.308 Base-Backbone interact. energy: -0.005 local terms energy: -331.664127 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -84.528 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -100.996 Dist. restrs. and SS energy: 32.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1084.866126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.866126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.418815 (E_RNA) where: Base-Base interactions energy: -775.756 where: short stacking energy: -306.348 Base-Backbone interact. energy: -1.162 local terms energy: -342.500117 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -101.145 Dist. restrs. and SS energy: 34.553 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1415.436657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.436657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.970214 (E_RNA) where: Base-Base interactions energy: -1010.810 where: short stacking energy: -421.189 Base-Backbone interact. energy: -0.388 local terms energy: -445.772563 where: bonds (distance) C4'-P energy: -74.090 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -89.154 flat angles P-C4'-P energy: -74.539 tors. eta vs tors. theta energy: -129.687 Dist. restrs. and SS energy: 41.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1366.245697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.245697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.231269 (E_RNA) where: Base-Base interactions energy: -993.616 where: short stacking energy: -419.229 Base-Backbone interact. energy: -1.381 local terms energy: -422.233716 where: bonds (distance) C4'-P energy: -73.574 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -57.687 tors. eta vs tors. theta energy: -131.175 Dist. restrs. and SS energy: 50.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1343.443393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.443393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.677305 (E_RNA) where: Base-Base interactions energy: -998.882 where: short stacking energy: -394.671 Base-Backbone interact. energy: 0.402 local terms energy: -396.197473 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -72.568 flat angles C4'-P-C4' energy: -78.239 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -128.794 Dist. restrs. and SS energy: 51.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1325.286946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.286946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.027773 (E_RNA) where: Base-Base interactions energy: -963.384 where: short stacking energy: -396.405 Base-Backbone interact. energy: 0.290 local terms energy: -408.933929 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -64.833 tors. eta vs tors. theta energy: -125.268 Dist. restrs. and SS energy: 46.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1286.846962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.846962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.563641 (E_RNA) where: Base-Base interactions energy: -960.058 where: short stacking energy: -392.076 Base-Backbone interact. energy: -0.516 local terms energy: -385.989772 where: bonds (distance) C4'-P energy: -70.384 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -84.215 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -111.538 Dist. restrs. and SS energy: 59.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1268.190707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.190707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.142641 (E_RNA) where: Base-Base interactions energy: -909.675 where: short stacking energy: -394.499 Base-Backbone interact. energy: -0.924 local terms energy: -397.543473 where: bonds (distance) C4'-P energy: -72.714 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -119.388 Dist. restrs. and SS energy: 39.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1163.275790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.275790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.567379 (E_RNA) where: Base-Base interactions energy: -861.824 where: short stacking energy: -371.157 Base-Backbone interact. energy: 0.069 local terms energy: -349.812477 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -101.170 Dist. restrs. and SS energy: 48.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1125.187535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.187535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.791248 (E_RNA) where: Base-Base interactions energy: -843.095 where: short stacking energy: -340.770 Base-Backbone interact. energy: -0.515 local terms energy: -330.181306 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -104.905 Dist. restrs. and SS energy: 48.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1138.360891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.360891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.297498 (E_RNA) where: Base-Base interactions energy: -858.325 where: short stacking energy: -343.942 Base-Backbone interact. energy: -2.052 local terms energy: -322.919977 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -70.858 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -98.632 Dist. restrs. and SS energy: 44.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1049.307647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.307647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.977883 (E_RNA) where: Base-Base interactions energy: -747.005 where: short stacking energy: -297.142 Base-Backbone interact. energy: 1.405 local terms energy: -344.377484 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -100.346 Dist. restrs. and SS energy: 40.670 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1430.037657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.037657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.680170 (E_RNA) where: Base-Base interactions energy: -1014.943 where: short stacking energy: -424.022 Base-Backbone interact. energy: -1.906 local terms energy: -455.831210 where: bonds (distance) C4'-P energy: -78.328 bonds (distance) P-C4' energy: -88.444 flat angles C4'-P-C4' energy: -92.884 flat angles P-C4'-P energy: -63.445 tors. eta vs tors. theta energy: -132.729 Dist. restrs. and SS energy: 42.643 (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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1386.009417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.009417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.146122 (E_RNA) where: Base-Base interactions energy: -1001.130 where: short stacking energy: -424.632 Base-Backbone interact. energy: -0.671 local terms energy: -427.345168 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -79.396 flat angles C4'-P-C4' energy: -87.270 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -130.727 Dist. restrs. and SS energy: 43.137 (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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1331.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.319038 (E_RNA) where: Base-Base interactions energy: -972.607 where: short stacking energy: -402.343 Base-Backbone interact. energy: -1.562 local terms energy: -402.149652 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -83.636 flat angles P-C4'-P energy: -52.229 tors. eta vs tors. theta energy: -127.478 Dist. restrs. and SS energy: 45.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1291.477422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.477422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.607734 (E_RNA) where: Base-Base interactions energy: -946.530 where: short stacking energy: -405.917 Base-Backbone interact. energy: 1.638 local terms energy: -397.715753 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -87.462 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -122.318 Dist. restrs. and SS energy: 51.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1296.780303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.077204 (E_RNA) where: Base-Base interactions energy: -939.716 where: short stacking energy: -381.989 Base-Backbone interact. energy: -1.886 local terms energy: -405.475315 where: bonds (distance) C4'-P energy: -71.024 bonds (distance) P-C4' energy: -72.332 flat angles C4'-P-C4' energy: -88.809 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -117.135 Dist. restrs. and SS energy: 50.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1274.933918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.933918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.192115 (E_RNA) where: Base-Base interactions energy: -930.010 where: short stacking energy: -387.532 Base-Backbone interact. energy: 2.375 local terms energy: -392.556996 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -83.909 flat angles P-C4'-P energy: -51.303 tors. eta vs tors. theta energy: -117.971 Dist. restrs. and SS energy: 45.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1173.627639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.627639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.907503 (E_RNA) where: Base-Base interactions energy: -863.091 where: short stacking energy: -360.947 Base-Backbone interact. energy: -0.339 local terms energy: -350.477831 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -100.747 Dist. restrs. and SS energy: 40.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1121.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.401380 (E_RNA) where: Base-Base interactions energy: -822.405 where: short stacking energy: -329.713 Base-Backbone interact. energy: -2.252 local terms energy: -346.744811 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -72.854 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -104.072 Dist. restrs. and SS energy: 49.608 (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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1089.472408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.472408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.066543 (E_RNA) where: Base-Base interactions energy: -802.730 where: short stacking energy: -326.226 Base-Backbone interact. energy: -1.465 local terms energy: -335.871546 where: bonds (distance) C4'-P energy: -62.929 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -103.025 Dist. restrs. and SS energy: 50.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1052.128881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.128881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.561946 (E_RNA) where: Base-Base interactions energy: -769.858 where: short stacking energy: -307.943 Base-Backbone interact. energy: -2.265 local terms energy: -325.438982 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 45.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1414.516766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.516766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.232005 (E_RNA) where: Base-Base interactions energy: -1025.091 where: short stacking energy: -420.355 Base-Backbone interact. energy: -1.428 local terms energy: -437.712506 where: bonds (distance) C4'-P energy: -83.172 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -91.021 flat angles P-C4'-P energy: -60.156 tors. eta vs tors. theta energy: -131.820 Dist. restrs. and SS energy: 49.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1382.567639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.567639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.869490 (E_RNA) where: Base-Base interactions energy: -994.086 where: short stacking energy: -391.578 Base-Backbone interact. energy: -3.027 local terms energy: -435.756625 where: bonds (distance) C4'-P energy: -82.988 bonds (distance) P-C4' energy: -77.616 flat angles C4'-P-C4' energy: -86.259 flat angles P-C4'-P energy: -61.174 tors. eta vs tors. theta energy: -127.720 Dist. restrs. and SS energy: 50.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1324.391948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.391948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.726760 (E_RNA) where: Base-Base interactions energy: -951.291 where: short stacking energy: -391.715 Base-Backbone interact. energy: -3.563 local terms energy: -406.873561 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -87.575 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -124.832 Dist. restrs. and SS energy: 37.335 (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: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1327.370505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.370505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.041384 (E_RNA) where: Base-Base interactions energy: -954.376 where: short stacking energy: -386.414 Base-Backbone interact. energy: -0.445 local terms energy: -414.220884 where: bonds (distance) C4'-P energy: -69.410 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -81.526 flat angles P-C4'-P energy: -61.471 tors. eta vs tors. theta energy: -120.986 Dist. restrs. and SS energy: 41.671 (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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1283.360544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.360544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.054912 (E_RNA) where: Base-Base interactions energy: -925.871 where: short stacking energy: -388.575 Base-Backbone interact. energy: -1.063 local terms energy: -400.121324 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -75.117 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -63.805 tors. eta vs tors. theta energy: -120.580 Dist. restrs. and SS energy: 43.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1215.037991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.037991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.209706 (E_RNA) where: Base-Base interactions energy: -874.093 where: short stacking energy: -366.545 Base-Backbone interact. energy: -1.357 local terms energy: -372.759130 where: bonds (distance) C4'-P energy: -76.987 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -109.870 Dist. restrs. and SS energy: 33.172 (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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1219.681300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.681300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.876083 (E_RNA) where: Base-Base interactions energy: -875.424 where: short stacking energy: -367.098 Base-Backbone interact. energy: -2.898 local terms energy: -384.554229 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -77.617 flat angles C4'-P-C4' energy: -75.713 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -115.480 Dist. restrs. and SS energy: 43.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1166.172175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.172175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.197138 (E_RNA) where: Base-Base interactions energy: -868.939 where: short stacking energy: -351.053 Base-Backbone interact. energy: -0.595 local terms energy: -346.663770 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -107.724 Dist. restrs. and SS energy: 50.025 (S_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: 43 Temperature: 1.300000 Total energy: -1072.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.174011 (E_RNA) where: Base-Base interactions energy: -773.199 where: short stacking energy: -304.302 Base-Backbone interact. energy: -0.559 local terms energy: -335.416865 where: bonds (distance) C4'-P energy: -70.384 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -89.991 Dist. restrs. and SS energy: 36.360 (S_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: 43 Temperature: 1.350000 Total energy: -1053.743040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.743040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.954993 (E_RNA) where: Base-Base interactions energy: -756.091 where: short stacking energy: -298.444 Base-Backbone interact. energy: 1.151 local terms energy: -336.014456 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -82.988 Dist. restrs. and SS energy: 37.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1411.826910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.826910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.389314 (E_RNA) where: Base-Base interactions energy: -1036.019 where: short stacking energy: -450.423 Base-Backbone interact. energy: -2.205 local terms energy: -420.165435 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -78.500 flat angles C4'-P-C4' energy: -85.382 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -133.947 Dist. restrs. and SS energy: 46.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1368.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.536516 (E_RNA) where: Base-Base interactions energy: -983.698 where: short stacking energy: -402.934 Base-Backbone interact. energy: -3.900 local terms energy: -424.938942 where: bonds (distance) C4'-P energy: -73.121 bonds (distance) P-C4' energy: -86.427 flat angles C4'-P-C4' energy: -94.581 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -117.875 Dist. restrs. and SS energy: 44.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1322.648070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.648070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.903934 (E_RNA) where: Base-Base interactions energy: -958.163 where: short stacking energy: -385.271 Base-Backbone interact. energy: 1.821 local terms energy: -405.561144 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -72.215 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -53.331 tors. eta vs tors. theta energy: -121.968 Dist. restrs. and SS energy: 39.256 (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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1304.186041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.186041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.707760 (E_RNA) where: Base-Base interactions energy: -975.183 where: short stacking energy: -402.387 Base-Backbone interact. energy: -1.524 local terms energy: -378.000898 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -114.969 Dist. restrs. and SS energy: 50.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1286.625352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.625352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.081557 (E_RNA) where: Base-Base interactions energy: -963.920 where: short stacking energy: -399.059 Base-Backbone interact. energy: -2.080 local terms energy: -376.082361 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -83.431 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -127.818 Dist. restrs. and SS energy: 55.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1216.212721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.212721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.582409 (E_RNA) where: Base-Base interactions energy: -895.182 where: short stacking energy: -354.415 Base-Backbone interact. energy: 1.102 local terms energy: -365.502599 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -104.096 Dist. restrs. and SS energy: 43.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1211.769840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.769840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.983340 (E_RNA) where: Base-Base interactions energy: -862.062 where: short stacking energy: -344.887 Base-Backbone interact. energy: -2.265 local terms energy: -387.656380 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -79.123 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -56.911 tors. eta vs tors. theta energy: -105.537 Dist. restrs. and SS energy: 40.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1149.316338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.316338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.670151 (E_RNA) where: Base-Base interactions energy: -834.747 where: short stacking energy: -320.511 Base-Backbone interact. energy: -4.020 local terms energy: -354.903353 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -70.763 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -99.536 Dist. restrs. and SS energy: 44.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1073.723150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.723150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.465135 (E_RNA) where: Base-Base interactions energy: -799.235 where: short stacking energy: -332.751 Base-Backbone interact. energy: 1.603 local terms energy: -324.832569 where: bonds (distance) C4'-P energy: -65.844 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: 48.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1059.716172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.716172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.416257 (E_RNA) where: Base-Base interactions energy: -790.397 where: short stacking energy: -313.294 Base-Backbone interact. energy: 0.453 local terms energy: -318.472699 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -78.722 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: 48.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1425.097178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.097178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.743104 (E_RNA) where: Base-Base interactions energy: -1028.788 where: short stacking energy: -438.162 Base-Backbone interact. energy: -1.826 local terms energy: -436.129031 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -77.101 flat angles C4'-P-C4' energy: -93.459 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -131.003 Dist. restrs. and SS energy: 41.646 (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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1369.132534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.132534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.613757 (E_RNA) where: Base-Base interactions energy: -1005.162 where: short stacking energy: -414.644 Base-Backbone interact. energy: -2.436 local terms energy: -410.015975 where: bonds (distance) C4'-P energy: -72.088 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -120.787 Dist. restrs. and SS energy: 48.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1335.678595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.678595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.406437 (E_RNA) where: Base-Base interactions energy: -973.575 where: short stacking energy: -395.483 Base-Backbone interact. energy: -1.823 local terms energy: -400.008818 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -85.949 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -129.112 Dist. restrs. and SS energy: 39.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1334.957380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.957380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.169633 (E_RNA) where: Base-Base interactions energy: -960.911 where: short stacking energy: -377.828 Base-Backbone interact. energy: -0.671 local terms energy: -417.587906 where: bonds (distance) C4'-P energy: -68.170 bonds (distance) P-C4' energy: -77.390 flat angles C4'-P-C4' energy: -89.893 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -124.578 Dist. restrs. and SS energy: 44.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1283.492454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.492454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.167783 (E_RNA) where: Base-Base interactions energy: -928.131 where: short stacking energy: -388.067 Base-Backbone interact. energy: -2.180 local terms energy: -399.857247 where: bonds (distance) C4'-P energy: -75.677 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -78.404 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -120.694 Dist. restrs. and SS energy: 46.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1227.914901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.914901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.038954 (E_RNA) where: Base-Base interactions energy: -921.656 where: short stacking energy: -363.613 Base-Backbone interact. energy: -1.110 local terms energy: -353.272625 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -113.964 Dist. restrs. and SS energy: 48.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1228.234568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.234568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.124487 (E_RNA) where: Base-Base interactions energy: -887.648 where: short stacking energy: -379.463 Base-Backbone interact. energy: 0.072 local terms energy: -380.548779 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -65.800 flat angles C4'-P-C4' energy: -93.190 flat angles P-C4'-P energy: -62.308 tors. eta vs tors. theta energy: -115.493 Dist. restrs. and SS energy: 39.890 (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: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1172.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.499196 (E_RNA) where: Base-Base interactions energy: -860.893 where: short stacking energy: -351.392 Base-Backbone interact. energy: -1.131 local terms energy: -359.475074 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -108.192 Dist. restrs. and SS energy: 49.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1053.197179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.197179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.273268 (E_RNA) where: Base-Base interactions energy: -766.087 where: short stacking energy: -297.908 Base-Backbone interact. energy: 0.010 local terms energy: -327.196169 where: bonds (distance) C4'-P energy: -66.750 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: 40.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1063.467390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.467390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.950243 (E_RNA) where: Base-Base interactions energy: -762.375 where: short stacking energy: -300.415 Base-Backbone interact. energy: -0.190 local terms energy: -338.385520 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -67.193 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -86.777 Dist. restrs. and SS energy: 37.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1423.470121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.470121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.810368 (E_RNA) where: Base-Base interactions energy: -1015.136 where: short stacking energy: -431.828 Base-Backbone interact. energy: -2.025 local terms energy: -448.649340 where: bonds (distance) C4'-P energy: -80.323 bonds (distance) P-C4' energy: -82.268 flat angles C4'-P-C4' energy: -94.571 flat angles P-C4'-P energy: -58.447 tors. eta vs tors. theta energy: -133.041 Dist. restrs. and SS energy: 42.340 (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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1391.190588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.190588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.320787 (E_RNA) where: Base-Base interactions energy: -1014.888 where: short stacking energy: -418.694 Base-Backbone interact. energy: -0.996 local terms energy: -416.436417 where: bonds (distance) C4'-P energy: -74.442 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -90.853 flat angles P-C4'-P energy: -58.382 tors. eta vs tors. theta energy: -123.515 Dist. restrs. and SS energy: 41.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1337.224615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.224615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.847094 (E_RNA) where: Base-Base interactions energy: -957.535 where: short stacking energy: -407.041 Base-Backbone interact. energy: -0.768 local terms energy: -415.543592 where: bonds (distance) C4'-P energy: -74.972 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -84.184 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -126.632 Dist. restrs. and SS energy: 36.622 (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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1318.141051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.141051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.439573 (E_RNA) where: Base-Base interactions energy: -949.510 where: short stacking energy: -405.865 Base-Backbone interact. energy: -0.091 local terms energy: -414.838931 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -120.380 Dist. restrs. and SS energy: 46.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1270.782895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.782895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.139669 (E_RNA) where: Base-Base interactions energy: -932.329 where: short stacking energy: -381.196 Base-Backbone interact. energy: 1.574 local terms energy: -384.384257 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -119.639 Dist. restrs. and SS energy: 44.357 (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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1248.112510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.112510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.881832 (E_RNA) where: Base-Base interactions energy: -916.768 where: short stacking energy: -371.547 Base-Backbone interact. energy: 1.199 local terms energy: -377.313054 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -86.309 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -116.023 Dist. restrs. and SS energy: 44.769 (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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1191.008392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.008392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.885594 (E_RNA) where: Base-Base interactions energy: -866.735 where: short stacking energy: -352.391 Base-Backbone interact. energy: -1.924 local terms energy: -373.226619 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -86.720 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -115.296 Dist. restrs. and SS energy: 50.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1178.574649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.574649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.341590 (E_RNA) where: Base-Base interactions energy: -868.047 where: short stacking energy: -353.652 Base-Backbone interact. energy: 0.097 local terms energy: -358.391697 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -60.119 tors. eta vs tors. theta energy: -105.212 Dist. restrs. and SS energy: 47.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1109.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.550235 (E_RNA) where: Base-Base interactions energy: -811.846 where: short stacking energy: -331.893 Base-Backbone interact. energy: -1.851 local terms energy: -336.853196 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -67.538 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -89.332 Dist. restrs. and SS energy: 40.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1015.083703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.083703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.796839 (E_RNA) where: Base-Base interactions energy: -772.414 where: short stacking energy: -309.479 Base-Backbone interact. energy: -0.869 local terms energy: -286.513604 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -82.053 Dist. restrs. and SS energy: 44.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1416.026001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.026001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.165458 (E_RNA) where: Base-Base interactions energy: -1023.776 where: short stacking energy: -410.529 Base-Backbone interact. energy: -2.167 local terms energy: -437.222587 where: bonds (distance) C4'-P energy: -85.606 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -87.229 flat angles P-C4'-P energy: -61.135 tors. eta vs tors. theta energy: -130.239 Dist. restrs. and SS energy: 47.139 (S_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: 47 Temperature: 0.950000 Total energy: -1356.320507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.320507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.371849 (E_RNA) where: Base-Base interactions energy: -978.132 where: short stacking energy: -421.424 Base-Backbone interact. energy: -0.487 local terms energy: -422.752650 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -90.209 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -126.396 Dist. restrs. and SS energy: 45.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1333.360903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.360903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.935764 (E_RNA) where: Base-Base interactions energy: -953.237 where: short stacking energy: -395.048 Base-Backbone interact. energy: -1.750 local terms energy: -415.949036 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -87.914 flat angles C4'-P-C4' energy: -81.166 flat angles P-C4'-P energy: -62.533 tors. eta vs tors. theta energy: -120.702 Dist. restrs. and SS energy: 37.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1314.354957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.354957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.368442 (E_RNA) where: Base-Base interactions energy: -961.322 where: short stacking energy: -407.451 Base-Backbone interact. energy: 0.818 local terms energy: -399.864369 where: bonds (distance) C4'-P energy: -80.991 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -77.031 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -126.656 Dist. restrs. and SS energy: 46.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1286.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.861905 (E_RNA) where: Base-Base interactions energy: -939.023 where: short stacking energy: -390.186 Base-Backbone interact. energy: 0.577 local terms energy: -398.416340 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -75.639 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -120.049 Dist. restrs. and SS energy: 50.855 (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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1229.746225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.746225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.113432 (E_RNA) where: Base-Base interactions energy: -899.085 where: short stacking energy: -385.196 Base-Backbone interact. energy: -0.970 local terms energy: -369.058052 where: bonds (distance) C4'-P energy: -74.972 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -82.497 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 39.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1167.584586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.584586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.936934 (E_RNA) where: Base-Base interactions energy: -844.202 where: short stacking energy: -352.423 Base-Backbone interact. energy: -2.351 local terms energy: -359.384586 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -102.737 Dist. restrs. and SS energy: 38.352 (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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1169.015842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.015842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.748992 (E_RNA) where: Base-Base interactions energy: -853.978 where: short stacking energy: -358.767 Base-Backbone interact. energy: -0.918 local terms energy: -367.853099 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -66.126 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -117.259 Dist. restrs. and SS energy: 53.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1113.222693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.222693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.430442 (E_RNA) where: Base-Base interactions energy: -808.658 where: short stacking energy: -337.629 Base-Backbone interact. energy: 1.052 local terms energy: -358.824336 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -72.963 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -97.107 Dist. restrs. and SS energy: 53.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1023.844844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.844844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.618282 (E_RNA) where: Base-Base interactions energy: -765.345 where: short stacking energy: -308.518 Base-Backbone interact. energy: 2.239 local terms energy: -296.512870 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -102.664 Dist. restrs. and SS energy: 35.773 (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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1398.169189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.169189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.168566 (E_RNA) where: Base-Base interactions energy: -1010.140 where: short stacking energy: -417.566 Base-Backbone interact. energy: -1.705 local terms energy: -431.323875 where: bonds (distance) C4'-P energy: -76.787 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -91.222 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -122.017 Dist. restrs. and SS energy: 44.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1354.525119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.540776 (E_RNA) where: Base-Base interactions energy: -972.781 where: short stacking energy: -415.049 Base-Backbone interact. energy: -0.825 local terms energy: -426.934751 where: bonds (distance) C4'-P energy: -78.792 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -86.272 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -126.135 Dist. restrs. and SS energy: 46.016 (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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1333.882365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.882365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.428408 (E_RNA) where: Base-Base interactions energy: -971.841 where: short stacking energy: -393.066 Base-Backbone interact. energy: 1.000 local terms energy: -409.587219 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -75.666 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -62.182 tors. eta vs tors. theta energy: -123.026 Dist. restrs. and SS energy: 46.546 (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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1321.509749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.509749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.130518 (E_RNA) where: Base-Base interactions energy: -952.098 where: short stacking energy: -405.741 Base-Backbone interact. energy: 1.680 local terms energy: -413.713245 where: bonds (distance) C4'-P energy: -74.919 bonds (distance) P-C4' energy: -77.192 flat angles C4'-P-C4' energy: -90.348 flat angles P-C4'-P energy: -60.113 tors. eta vs tors. theta energy: -111.142 Dist. restrs. and SS energy: 42.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1265.786789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.786789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.496987 (E_RNA) where: Base-Base interactions energy: -941.944 where: short stacking energy: -382.957 Base-Backbone interact. energy: -0.949 local terms energy: -368.604355 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -80.532 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -113.917 Dist. restrs. and SS energy: 45.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1223.872194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.872194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.938690 (E_RNA) where: Base-Base interactions energy: -890.670 where: short stacking energy: -387.177 Base-Backbone interact. energy: 1.375 local terms energy: -379.644325 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -108.705 Dist. restrs. and SS energy: 45.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1225.381743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.381743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.196843 (E_RNA) where: Base-Base interactions energy: -887.249 where: short stacking energy: -356.070 Base-Backbone interact. energy: -1.797 local terms energy: -381.151016 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -71.251 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -63.407 tors. eta vs tors. theta energy: -114.231 Dist. restrs. and SS energy: 44.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1166.595378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.595378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.312115 (E_RNA) where: Base-Base interactions energy: -865.140 where: short stacking energy: -338.310 Base-Backbone interact. energy: -0.186 local terms energy: -347.986426 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -95.007 Dist. restrs. and SS energy: 46.717 (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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1055.210989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.210989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.852476 (E_RNA) where: Base-Base interactions energy: -736.975 where: short stacking energy: -309.359 Base-Backbone interact. energy: -1.167 local terms energy: -344.710602 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -94.382 Dist. restrs. and SS energy: 27.641 (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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1093.054686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.054686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.853213 (E_RNA) where: Base-Base interactions energy: -809.767 where: short stacking energy: -312.695 Base-Backbone interact. energy: -3.193 local terms energy: -327.893831 where: bonds (distance) C4'-P energy: -74.008 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -99.735 Dist. restrs. and SS energy: 47.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1407.492291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.492291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.540246 (E_RNA) where: Base-Base interactions energy: -1011.617 where: short stacking energy: -409.242 Base-Backbone interact. energy: -0.039 local terms energy: -445.884401 where: bonds (distance) C4'-P energy: -83.375 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -92.284 flat angles P-C4'-P energy: -63.140 tors. eta vs tors. theta energy: -125.886 Dist. restrs. and SS energy: 50.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1373.237265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.237265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.966922 (E_RNA) where: Base-Base interactions energy: -986.153 where: short stacking energy: -408.950 Base-Backbone interact. energy: -3.622 local terms energy: -429.191638 where: bonds (distance) C4'-P energy: -81.471 bonds (distance) P-C4' energy: -82.475 flat angles C4'-P-C4' energy: -80.923 flat angles P-C4'-P energy: -58.502 tors. eta vs tors. theta energy: -125.821 Dist. restrs. and SS energy: 45.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1342.884523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.884523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.640511 (E_RNA) where: Base-Base interactions energy: -967.028 where: short stacking energy: -421.314 Base-Backbone interact. energy: 0.649 local terms energy: -420.260600 where: bonds (distance) C4'-P energy: -83.027 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -88.430 flat angles P-C4'-P energy: -62.052 tors. eta vs tors. theta energy: -125.060 Dist. restrs. and SS energy: 43.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1314.662251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.662251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.544893 (E_RNA) where: Base-Base interactions energy: -929.510 where: short stacking energy: -395.070 Base-Backbone interact. energy: -0.151 local terms energy: -430.884085 where: bonds (distance) C4'-P energy: -85.080 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -91.002 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -125.416 Dist. restrs. and SS energy: 45.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1300.706702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.706702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.852561 (E_RNA) where: Base-Base interactions energy: -966.453 where: short stacking energy: -391.793 Base-Backbone interact. energy: -1.397 local terms energy: -382.002830 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -120.228 Dist. restrs. and SS energy: 49.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1273.830321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.830321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.816477 (E_RNA) where: Base-Base interactions energy: -914.411 where: short stacking energy: -388.443 Base-Backbone interact. energy: -0.299 local terms energy: -402.106090 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -72.160 flat angles C4'-P-C4' energy: -84.930 flat angles P-C4'-P energy: -56.864 tors. eta vs tors. theta energy: -125.525 Dist. restrs. and SS energy: 42.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1185.033026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.033026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.530011 (E_RNA) where: Base-Base interactions energy: -856.630 where: short stacking energy: -377.158 Base-Backbone interact. energy: -0.883 local terms energy: -372.016512 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -87.440 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -111.813 Dist. restrs. and SS energy: 44.497 (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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1153.373768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.373768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.427091 (E_RNA) where: Base-Base interactions energy: -845.392 where: short stacking energy: -349.853 Base-Backbone interact. energy: -0.372 local terms energy: -348.663129 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -110.135 Dist. restrs. and SS energy: 41.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1044.905779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.905779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.382845 (E_RNA) where: Base-Base interactions energy: -766.368 where: short stacking energy: -330.903 Base-Backbone interact. energy: 0.536 local terms energy: -314.550896 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -89.584 Dist. restrs. and SS energy: 35.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1108.180813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.180813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.097139 (E_RNA) where: Base-Base interactions energy: -805.594 where: short stacking energy: -337.794 Base-Backbone interact. energy: -1.135 local terms energy: -340.368550 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -102.772 Dist. restrs. and SS energy: 38.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1414.121827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.121827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.437188 (E_RNA) where: Base-Base interactions energy: -1027.365 where: short stacking energy: -414.809 Base-Backbone interact. energy: -3.008 local terms energy: -429.063906 where: bonds (distance) C4'-P energy: -78.680 bonds (distance) P-C4' energy: -85.878 flat angles C4'-P-C4' energy: -85.609 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -124.506 Dist. restrs. and SS energy: 45.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1395.699869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.699869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.138805 (E_RNA) where: Base-Base interactions energy: -1009.230 where: short stacking energy: -424.435 Base-Backbone interact. energy: -2.730 local terms energy: -427.178638 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -70.145 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -136.178 Dist. restrs. and SS energy: 43.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1341.787624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.787624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.072902 (E_RNA) where: Base-Base interactions energy: -981.506 where: short stacking energy: -384.103 Base-Backbone interact. energy: -2.452 local terms energy: -391.115547 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -65.858 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -62.035 tors. eta vs tors. theta energy: -117.938 Dist. restrs. and SS energy: 33.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1307.410464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.410464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.096425 (E_RNA) where: Base-Base interactions energy: -970.372 where: short stacking energy: -395.948 Base-Backbone interact. energy: -1.281 local terms energy: -378.443165 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -81.703 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -124.264 Dist. restrs. and SS energy: 42.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1296.123888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.123888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.243993 (E_RNA) where: Base-Base interactions energy: -929.074 where: short stacking energy: -394.945 Base-Backbone interact. energy: -1.701 local terms energy: -415.468386 where: bonds (distance) C4'-P energy: -72.170 bonds (distance) P-C4' energy: -70.415 flat angles C4'-P-C4' energy: -86.000 flat angles P-C4'-P energy: -59.880 tors. eta vs tors. theta energy: -127.003 Dist. restrs. and SS energy: 50.120 (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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1244.448266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.448266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.902668 (E_RNA) where: Base-Base interactions energy: -918.345 where: short stacking energy: -358.923 Base-Backbone interact. energy: -1.399 local terms energy: -372.158704 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -76.061 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -113.870 Dist. restrs. and SS energy: 47.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1219.111822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.111822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.086204 (E_RNA) where: Base-Base interactions energy: -872.872 where: short stacking energy: -364.587 Base-Backbone interact. energy: 0.218 local terms energy: -383.432624 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -117.491 Dist. restrs. and SS energy: 36.974 (S_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: 50 Temperature: 1.250000 Total energy: -1149.373607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.373607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.241763 (E_RNA) where: Base-Base interactions energy: -828.131 where: short stacking energy: -338.447 Base-Backbone interact. energy: -0.445 local terms energy: -358.665794 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -106.555 Dist. restrs. and SS energy: 37.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1135.827050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.827050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.017810 (E_RNA) where: Base-Base interactions energy: -825.572 where: short stacking energy: -338.840 Base-Backbone interact. energy: -1.519 local terms energy: -351.926856 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -96.069 Dist. restrs. and SS energy: 43.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1007.326123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.326123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.310728 (E_RNA) where: Base-Base interactions energy: -732.030 where: short stacking energy: -316.282 Base-Backbone interact. energy: 1.896 local terms energy: -310.176650 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -90.199 Dist. restrs. and SS energy: 32.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1397.568902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.568902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.461034 (E_RNA) where: Base-Base interactions energy: -1000.596 where: short stacking energy: -426.833 Base-Backbone interact. energy: -1.972 local terms energy: -439.893211 where: bonds (distance) C4'-P energy: -73.573 bonds (distance) P-C4' energy: -77.691 flat angles C4'-P-C4' energy: -98.468 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -128.080 Dist. restrs. and SS energy: 44.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1407.026505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.026505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.214976 (E_RNA) where: Base-Base interactions energy: -1012.442 where: short stacking energy: -433.406 Base-Backbone interact. energy: -0.673 local terms energy: -442.099631 where: bonds (distance) C4'-P energy: -77.636 bonds (distance) P-C4' energy: -75.643 flat angles C4'-P-C4' energy: -88.886 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -136.535 Dist. restrs. and SS energy: 48.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1334.039785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.039785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.386460 (E_RNA) where: Base-Base interactions energy: -955.707 where: short stacking energy: -385.290 Base-Backbone interact. energy: -0.244 local terms energy: -413.434976 where: bonds (distance) C4'-P energy: -79.723 bonds (distance) P-C4' energy: -72.086 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -66.082 tors. eta vs tors. theta energy: -122.196 Dist. restrs. and SS energy: 35.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1330.233010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.233010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.609684 (E_RNA) where: Base-Base interactions energy: -948.975 where: short stacking energy: -397.191 Base-Backbone interact. energy: -2.090 local terms energy: -423.544715 where: bonds (distance) C4'-P energy: -70.358 bonds (distance) P-C4' energy: -70.413 flat angles C4'-P-C4' energy: -88.393 flat angles P-C4'-P energy: -67.426 tors. eta vs tors. theta energy: -126.956 Dist. restrs. and SS energy: 44.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1262.558755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.558755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.422581 (E_RNA) where: Base-Base interactions energy: -937.389 where: short stacking energy: -367.255 Base-Backbone interact. energy: 1.583 local terms energy: -379.616978 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -114.311 Dist. restrs. and SS energy: 52.864 (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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1246.682992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.682992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.874379 (E_RNA) where: Base-Base interactions energy: -892.005 where: short stacking energy: -376.352 Base-Backbone interact. energy: -0.146 local terms energy: -399.722979 where: bonds (distance) C4'-P energy: -64.985 bonds (distance) P-C4' energy: -77.469 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -117.475 Dist. restrs. and SS energy: 45.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1184.548397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.548397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.469638 (E_RNA) where: Base-Base interactions energy: -860.413 where: short stacking energy: -361.434 Base-Backbone interact. energy: 1.201 local terms energy: -361.257547 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -111.613 Dist. restrs. and SS energy: 35.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1182.856005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.856005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.637396 (E_RNA) where: Base-Base interactions energy: -863.829 where: short stacking energy: -371.206 Base-Backbone interact. energy: 2.223 local terms energy: -365.031321 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -82.551 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -108.771 Dist. restrs. and SS energy: 43.781 (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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1155.419818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.419818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.900064 (E_RNA) where: Base-Base interactions energy: -864.582 where: short stacking energy: -343.105 Base-Backbone interact. energy: -0.601 local terms energy: -337.717055 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -74.034 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -105.412 Dist. restrs. and SS energy: 47.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -982.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.402408 (E_RNA) where: Base-Base interactions energy: -695.969 where: short stacking energy: -293.685 Base-Backbone interact. energy: -0.895 local terms energy: -321.539098 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -74.155 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -85.025 Dist. restrs. and SS energy: 36.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1411.098858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.098858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.329733 (E_RNA) where: Base-Base interactions energy: -1030.829 where: short stacking energy: -431.778 Base-Backbone interact. energy: 1.375 local terms energy: -427.875827 where: bonds (distance) C4'-P energy: -73.267 bonds (distance) P-C4' energy: -84.397 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -129.564 Dist. restrs. and SS energy: 46.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1389.225208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.225208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.637614 (E_RNA) where: Base-Base interactions energy: -1002.543 where: short stacking energy: -405.752 Base-Backbone interact. energy: -3.247 local terms energy: -431.847251 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -86.595 flat angles C4'-P-C4' energy: -84.068 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -130.170 Dist. restrs. and SS energy: 48.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1327.924719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.924719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.492630 (E_RNA) where: Base-Base interactions energy: -935.202 where: short stacking energy: -393.032 Base-Backbone interact. energy: -0.855 local terms energy: -431.434972 where: bonds (distance) C4'-P energy: -83.233 bonds (distance) P-C4' energy: -82.274 flat angles C4'-P-C4' energy: -86.408 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -127.566 Dist. restrs. and SS energy: 39.568 (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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1316.008462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.008462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.132642 (E_RNA) where: Base-Base interactions energy: -954.460 where: short stacking energy: -371.343 Base-Backbone interact. energy: -2.425 local terms energy: -399.247209 where: bonds (distance) C4'-P energy: -70.425 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -90.140 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -122.670 Dist. restrs. and SS energy: 40.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1278.155711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.155711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.248903 (E_RNA) where: Base-Base interactions energy: -931.578 where: short stacking energy: -385.815 Base-Backbone interact. energy: 1.826 local terms energy: -390.497179 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -74.000 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -109.934 Dist. restrs. and SS energy: 42.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1235.428079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.727341 (E_RNA) where: Base-Base interactions energy: -923.967 where: short stacking energy: -383.227 Base-Backbone interact. energy: -1.361 local terms energy: -360.399243 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -89.548 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -122.817 Dist. restrs. and SS energy: 50.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1161.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.789508 (E_RNA) where: Base-Base interactions energy: -840.095 where: short stacking energy: -355.644 Base-Backbone interact. energy: -1.574 local terms energy: -351.120565 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -104.133 Dist. restrs. and SS energy: 31.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1209.839942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.839942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.629207 (E_RNA) where: Base-Base interactions energy: -873.216 where: short stacking energy: -357.197 Base-Backbone interact. energy: -3.342 local terms energy: -373.071283 where: bonds (distance) C4'-P energy: -77.085 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -109.581 Dist. restrs. and SS energy: 39.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1185.263046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.792972 (E_RNA) where: Base-Base interactions energy: -872.869 where: short stacking energy: -354.128 Base-Backbone interact. energy: -0.455 local terms energy: -360.469119 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -109.378 Dist. restrs. and SS energy: 48.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -980.610369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.610369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.860218 (E_RNA) where: Base-Base interactions energy: -693.231 where: short stacking energy: -290.850 Base-Backbone interact. energy: -0.216 local terms energy: -324.413538 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -54.591 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: 37.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1417.577160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.577160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.135740 (E_RNA) where: Base-Base interactions energy: -1033.773 where: short stacking energy: -429.091 Base-Backbone interact. energy: -0.723 local terms energy: -433.639699 where: bonds (distance) C4'-P energy: -79.290 bonds (distance) P-C4' energy: -75.800 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -131.004 Dist. restrs. and SS energy: 50.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1358.623808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.623808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.580114 (E_RNA) where: Base-Base interactions energy: -986.800 where: short stacking energy: -415.738 Base-Backbone interact. energy: -1.715 local terms energy: -420.065540 where: bonds (distance) C4'-P energy: -71.725 bonds (distance) P-C4' energy: -79.657 flat angles C4'-P-C4' energy: -87.170 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -127.704 Dist. restrs. and SS energy: 49.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1340.421426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.421426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.279181 (E_RNA) where: Base-Base interactions energy: -975.009 where: short stacking energy: -411.138 Base-Backbone interact. energy: -2.216 local terms energy: -407.054132 where: bonds (distance) C4'-P energy: -73.843 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -82.437 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -129.076 Dist. restrs. and SS energy: 43.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1346.800307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.800307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.639204 (E_RNA) where: Base-Base interactions energy: -991.138 where: short stacking energy: -410.328 Base-Backbone interact. energy: -0.563 local terms energy: -399.938615 where: bonds (distance) C4'-P energy: -69.727 bonds (distance) P-C4' energy: -75.035 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -123.643 Dist. restrs. and SS energy: 44.839 (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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1286.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.269745 (E_RNA) where: Base-Base interactions energy: -944.450 where: short stacking energy: -395.551 Base-Backbone interact. energy: 0.258 local terms energy: -400.077170 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -74.030 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -58.577 tors. eta vs tors. theta energy: -119.976 Dist. restrs. and SS energy: 57.270 (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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1240.635202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.635202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.386399 (E_RNA) where: Base-Base interactions energy: -891.562 where: short stacking energy: -372.051 Base-Backbone interact. energy: 0.466 local terms energy: -391.290291 where: bonds (distance) C4'-P energy: -68.228 bonds (distance) P-C4' energy: -69.036 flat angles C4'-P-C4' energy: -76.590 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -120.916 Dist. restrs. and SS energy: 41.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1156.789638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.789638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.721621 (E_RNA) where: Base-Base interactions energy: -833.555 where: short stacking energy: -336.597 Base-Backbone interact. energy: -2.923 local terms energy: -353.244345 where: bonds (distance) C4'-P energy: -72.407 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -73.127 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -108.456 Dist. restrs. and SS energy: 32.932 (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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1182.295568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.295568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.307345 (E_RNA) where: Base-Base interactions energy: -883.033 where: short stacking energy: -354.769 Base-Backbone interact. energy: -0.451 local terms energy: -345.823007 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -81.312 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 47.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1161.510533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.510533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.357231 (E_RNA) where: Base-Base interactions energy: -832.991 where: short stacking energy: -341.700 Base-Backbone interact. energy: -3.452 local terms energy: -369.914357 where: bonds (distance) C4'-P energy: -67.156 bonds (distance) P-C4' energy: -73.295 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -100.538 Dist. restrs. and SS energy: 44.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -983.514676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.514676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.395050 (E_RNA) where: Base-Base interactions energy: -700.874 where: short stacking energy: -296.448 Base-Backbone interact. energy: -1.790 local terms energy: -317.730376 where: bonds (distance) C4'-P energy: -74.659 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -91.139 Dist. restrs. and SS energy: 36.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1390.763471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.763471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.015320 (E_RNA) where: Base-Base interactions energy: -1005.871 where: short stacking energy: -425.847 Base-Backbone interact. energy: -0.219 local terms energy: -428.925379 where: bonds (distance) C4'-P energy: -86.602 bonds (distance) P-C4' energy: -72.473 flat angles C4'-P-C4' energy: -93.312 flat angles P-C4'-P energy: -52.617 tors. eta vs tors. theta energy: -123.921 Dist. restrs. and SS energy: 44.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1367.381498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.381498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.261298 (E_RNA) where: Base-Base interactions energy: -993.282 where: short stacking energy: -421.954 Base-Backbone interact. energy: -0.812 local terms energy: -421.167409 where: bonds (distance) C4'-P energy: -77.695 bonds (distance) P-C4' energy: -80.591 flat angles C4'-P-C4' energy: -83.923 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -121.299 Dist. restrs. and SS energy: 47.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1357.068822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.068822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.989376 (E_RNA) where: Base-Base interactions energy: -996.734 where: short stacking energy: -414.662 Base-Backbone interact. energy: -2.081 local terms energy: -404.173946 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -127.819 Dist. restrs. and SS energy: 45.921 (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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1300.135399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.135399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.722906 (E_RNA) where: Base-Base interactions energy: -929.170 where: short stacking energy: -362.984 Base-Backbone interact. energy: -3.141 local terms energy: -406.411819 where: bonds (distance) C4'-P energy: -81.367 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -83.767 flat angles P-C4'-P energy: -64.422 tors. eta vs tors. theta energy: -121.167 Dist. restrs. and SS energy: 38.588 (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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1288.788882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.788882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.638733 (E_RNA) where: Base-Base interactions energy: -945.083 where: short stacking energy: -373.537 Base-Backbone interact. energy: -1.090 local terms energy: -390.465402 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -89.841 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -108.438 Dist. restrs. and SS energy: 47.850 (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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1201.918058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.918058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.374897 (E_RNA) where: Base-Base interactions energy: -880.690 where: short stacking energy: -362.335 Base-Backbone interact. energy: 0.675 local terms energy: -366.359213 where: bonds (distance) C4'-P energy: -68.039 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -51.892 tors. eta vs tors. theta energy: -100.855 Dist. restrs. and SS energy: 44.457 (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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1193.386939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.386939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.030645 (E_RNA) where: Base-Base interactions energy: -874.514 where: short stacking energy: -350.185 Base-Backbone interact. energy: 0.467 local terms energy: -361.983376 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -106.374 Dist. restrs. and SS energy: 42.644 (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: 54 Temperature: 1.250000 Total energy: -1105.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.109868 (E_RNA) where: Base-Base interactions energy: -785.900 where: short stacking energy: -326.341 Base-Backbone interact. energy: -0.275 local terms energy: -347.934364 where: bonds (distance) C4'-P energy: -76.449 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -110.379 Dist. restrs. and SS energy: 29.097 (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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1149.847454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.847454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.926687 (E_RNA) where: Base-Base interactions energy: -843.216 where: short stacking energy: -341.321 Base-Backbone interact. energy: -1.528 local terms energy: -353.182665 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -82.159 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -107.645 Dist. restrs. and SS energy: 48.079 (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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -960.659027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.659027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.940790 (E_RNA) where: Base-Base interactions energy: -697.143 where: short stacking energy: -290.832 Base-Backbone interact. energy: -2.178 local terms energy: -295.620498 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -86.905 Dist. restrs. and SS energy: 34.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1425.202342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.202342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.281985 (E_RNA) where: Base-Base interactions energy: -1025.930 where: short stacking energy: -411.941 Base-Backbone interact. energy: 2.065 local terms energy: -445.417019 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -81.901 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -69.971 tors. eta vs tors. theta energy: -130.394 Dist. restrs. and SS energy: 44.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1375.343915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.343915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.929920 (E_RNA) where: Base-Base interactions energy: -999.792 where: short stacking energy: -411.358 Base-Backbone interact. energy: -3.995 local terms energy: -414.143578 where: bonds (distance) C4'-P energy: -78.542 bonds (distance) P-C4' energy: -67.247 flat angles C4'-P-C4' energy: -83.230 flat angles P-C4'-P energy: -60.785 tors. eta vs tors. theta energy: -124.341 Dist. restrs. and SS energy: 42.586 (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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1353.139484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.139484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.567288 (E_RNA) where: Base-Base interactions energy: -966.256 where: short stacking energy: -412.415 Base-Backbone interact. energy: -2.545 local terms energy: -421.766298 where: bonds (distance) C4'-P energy: -81.685 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -86.022 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -126.800 Dist. restrs. and SS energy: 37.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1309.425173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.425173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.836678 (E_RNA) where: Base-Base interactions energy: -966.744 where: short stacking energy: -400.951 Base-Backbone interact. energy: 0.749 local terms energy: -389.841552 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -81.474 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -125.112 Dist. restrs. and SS energy: 46.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1281.741957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.741957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.730252 (E_RNA) where: Base-Base interactions energy: -913.835 where: short stacking energy: -379.933 Base-Backbone interact. energy: -0.590 local terms energy: -408.304962 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -69.001 flat angles C4'-P-C4' energy: -84.832 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -124.092 Dist. restrs. and SS energy: 40.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1231.237878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.237878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.835354 (E_RNA) where: Base-Base interactions energy: -883.275 where: short stacking energy: -373.950 Base-Backbone interact. energy: -0.241 local terms energy: -391.318973 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -81.960 flat angles P-C4'-P energy: -62.315 tors. eta vs tors. theta energy: -108.295 Dist. restrs. and SS energy: 43.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1208.826483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.826483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.198989 (E_RNA) where: Base-Base interactions energy: -892.917 where: short stacking energy: -368.154 Base-Backbone interact. energy: -0.643 local terms energy: -362.638889 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -82.051 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -115.905 Dist. restrs. and SS energy: 47.373 (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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1198.586499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.586499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.943340 (E_RNA) where: Base-Base interactions energy: -865.143 where: short stacking energy: -345.982 Base-Backbone interact. energy: -0.066 local terms energy: -378.734778 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -109.940 Dist. restrs. and SS energy: 45.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1089.403728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.403728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.858865 (E_RNA) where: Base-Base interactions energy: -794.325 where: short stacking energy: -317.966 Base-Backbone interact. energy: -2.365 local terms energy: -331.169233 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -66.942 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -99.153 Dist. restrs. and SS energy: 38.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -935.762848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.762848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.486304 (E_RNA) where: Base-Base interactions energy: -668.250 where: short stacking energy: -278.906 Base-Backbone interact. energy: -2.664 local terms energy: -299.571870 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 34.723 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1416.897032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.897032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.820352 (E_RNA) where: Base-Base interactions energy: -1027.776 where: short stacking energy: -419.224 Base-Backbone interact. energy: -3.398 local terms energy: -433.646955 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -73.071 flat angles C4'-P-C4' energy: -83.581 flat angles P-C4'-P energy: -67.539 tors. eta vs tors. theta energy: -133.695 Dist. restrs. and SS energy: 47.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1369.951704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.951704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.335241 (E_RNA) where: Base-Base interactions energy: -1002.089 where: short stacking energy: -407.587 Base-Backbone interact. energy: -2.902 local terms energy: -410.344917 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -88.619 flat angles P-C4'-P energy: -62.407 tors. eta vs tors. theta energy: -118.854 Dist. restrs. and SS energy: 45.384 (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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1361.516610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.516610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.428443 (E_RNA) where: Base-Base interactions energy: -975.655 where: short stacking energy: -402.860 Base-Backbone interact. energy: -1.544 local terms energy: -427.228870 where: bonds (distance) C4'-P energy: -79.851 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -93.613 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -118.130 Dist. restrs. and SS energy: 42.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1316.784699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.784699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.988138 (E_RNA) where: Base-Base interactions energy: -952.215 where: short stacking energy: -392.458 Base-Backbone interact. energy: -0.929 local terms energy: -409.843712 where: bonds (distance) C4'-P energy: -79.948 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -123.974 Dist. restrs. and SS energy: 46.203 (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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1277.245423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.245423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.702896 (E_RNA) where: Base-Base interactions energy: -928.217 where: short stacking energy: -387.447 Base-Backbone interact. energy: -0.468 local terms energy: -391.017124 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -84.338 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -122.025 Dist. restrs. and SS energy: 42.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1240.037592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.037592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.368871 (E_RNA) where: Base-Base interactions energy: -909.037 where: short stacking energy: -386.642 Base-Backbone interact. energy: -1.548 local terms energy: -378.783890 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -65.079 tors. eta vs tors. theta energy: -118.288 Dist. restrs. and SS energy: 49.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1239.129769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.129769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.952177 (E_RNA) where: Base-Base interactions energy: -917.836 where: short stacking energy: -385.080 Base-Backbone interact. energy: 2.662 local terms energy: -368.777969 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -54.321 tors. eta vs tors. theta energy: -114.694 Dist. restrs. and SS energy: 44.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1176.644646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.482331 (E_RNA) where: Base-Base interactions energy: -853.730 where: short stacking energy: -350.563 Base-Backbone interact. energy: -0.661 local terms energy: -369.091533 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -119.409 Dist. restrs. and SS energy: 46.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1132.407383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.407383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.220313 (E_RNA) where: Base-Base interactions energy: -798.826 where: short stacking energy: -331.288 Base-Backbone interact. energy: -2.423 local terms energy: -358.970832 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -103.282 Dist. restrs. and SS energy: 27.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -990.810696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.810696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.626548 (E_RNA) where: Base-Base interactions energy: -707.517 where: short stacking energy: -278.544 Base-Backbone interact. energy: -1.106 local terms energy: -321.003820 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -74.102 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -83.206 Dist. restrs. and SS energy: 38.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1411.668894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.668894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.829375 (E_RNA) where: Base-Base interactions energy: -1013.287 where: short stacking energy: -408.459 Base-Backbone interact. energy: -1.460 local terms energy: -444.082299 where: bonds (distance) C4'-P energy: -77.996 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -90.893 flat angles P-C4'-P energy: -66.632 tors. eta vs tors. theta energy: -127.362 Dist. restrs. and SS energy: 47.160 (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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1369.974497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.974497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.702586 (E_RNA) where: Base-Base interactions energy: -982.654 where: short stacking energy: -386.606 Base-Backbone interact. energy: -0.237 local terms energy: -431.811462 where: bonds (distance) C4'-P energy: -85.475 bonds (distance) P-C4' energy: -81.436 flat angles C4'-P-C4' energy: -86.225 flat angles P-C4'-P energy: -61.952 tors. eta vs tors. theta energy: -116.723 Dist. restrs. and SS energy: 44.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1365.774240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.774240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.160845 (E_RNA) where: Base-Base interactions energy: -986.925 where: short stacking energy: -394.672 Base-Backbone interact. energy: -2.057 local terms energy: -423.179556 where: bonds (distance) C4'-P energy: -74.307 bonds (distance) P-C4' energy: -77.332 flat angles C4'-P-C4' energy: -81.761 flat angles P-C4'-P energy: -57.864 tors. eta vs tors. theta energy: -131.915 Dist. restrs. and SS energy: 46.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1294.222426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.222426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.605864 (E_RNA) where: Base-Base interactions energy: -936.387 where: short stacking energy: -374.107 Base-Backbone interact. energy: -0.607 local terms energy: -392.612070 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -90.240 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -110.234 Dist. restrs. and SS energy: 35.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1255.933241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.933241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.394086 (E_RNA) where: Base-Base interactions energy: -920.430 where: short stacking energy: -373.224 Base-Backbone interact. energy: 4.594 local terms energy: -382.557614 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: 42.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1276.710225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.710225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.688581 (E_RNA) where: Base-Base interactions energy: -934.343 where: short stacking energy: -383.000 Base-Backbone interact. energy: -0.371 local terms energy: -389.974427 where: bonds (distance) C4'-P energy: -79.077 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -112.466 Dist. restrs. and SS energy: 47.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1204.206162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.206162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.209089 (E_RNA) where: Base-Base interactions energy: -897.320 where: short stacking energy: -367.821 Base-Backbone interact. energy: -1.337 local terms energy: -353.551177 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -81.685 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -95.939 Dist. restrs. and SS energy: 48.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1157.104221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.104221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.286476 (E_RNA) where: Base-Base interactions energy: -841.532 where: short stacking energy: -332.727 Base-Backbone interact. energy: -2.222 local terms energy: -358.531826 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -100.615 Dist. restrs. and SS energy: 45.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1129.872244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.872244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.927835 (E_RNA) where: Base-Base interactions energy: -814.711 where: short stacking energy: -324.717 Base-Backbone interact. energy: 0.153 local terms energy: -355.369618 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -66.398 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: 40.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1023.440486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.440486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.001176 (E_RNA) where: Base-Base interactions energy: -721.670 where: short stacking energy: -302.269 Base-Backbone interact. energy: -1.229 local terms energy: -332.102236 where: bonds (distance) C4'-P energy: -68.927 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: 31.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1433.590664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.590664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.625093 (E_RNA) where: Base-Base interactions energy: -1060.639 where: short stacking energy: -434.359 Base-Backbone interact. energy: -0.862 local terms energy: -419.123963 where: bonds (distance) C4'-P energy: -80.524 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -79.031 flat angles P-C4'-P energy: -54.932 tors. eta vs tors. theta energy: -127.472 Dist. restrs. and SS energy: 47.034 (S_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: 58 Temperature: 0.950000 Total energy: -1354.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.442425 (E_RNA) where: Base-Base interactions energy: -983.706 where: short stacking energy: -397.233 Base-Backbone interact. energy: -2.769 local terms energy: -411.967247 where: bonds (distance) C4'-P energy: -73.411 bonds (distance) P-C4' energy: -78.520 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -58.606 tors. eta vs tors. theta energy: -119.580 Dist. restrs. and SS energy: 44.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1359.714357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.714357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.960003 (E_RNA) where: Base-Base interactions energy: -991.033 where: short stacking energy: -401.256 Base-Backbone interact. energy: -0.805 local terms energy: -414.121535 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -78.466 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -58.557 tors. eta vs tors. theta energy: -128.826 Dist. restrs. and SS energy: 46.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1300.761371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.761371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.968503 (E_RNA) where: Base-Base interactions energy: -947.820 where: short stacking energy: -403.675 Base-Backbone interact. energy: -2.036 local terms energy: -399.112681 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -81.629 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -116.421 Dist. restrs. and SS energy: 48.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1297.026908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.026908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.065246 (E_RNA) where: Base-Base interactions energy: -926.317 where: short stacking energy: -379.399 Base-Backbone interact. energy: -0.656 local terms energy: -415.092133 where: bonds (distance) C4'-P energy: -88.098 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -79.415 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -120.565 Dist. restrs. and SS energy: 45.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1273.431899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.431899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.014280 (E_RNA) where: Base-Base interactions energy: -947.763 where: short stacking energy: -391.818 Base-Backbone interact. energy: -0.655 local terms energy: -376.596996 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -83.522 flat angles P-C4'-P energy: -58.430 tors. eta vs tors. theta energy: -113.082 Dist. restrs. and SS energy: 51.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1174.063915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.063915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.830096 (E_RNA) where: Base-Base interactions energy: -870.364 where: short stacking energy: -365.342 Base-Backbone interact. energy: 0.931 local terms energy: -344.397393 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -110.292 Dist. restrs. and SS energy: 39.766 (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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1158.798510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.798510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.446238 (E_RNA) where: Base-Base interactions energy: -838.232 where: short stacking energy: -353.470 Base-Backbone interact. energy: -1.766 local terms energy: -363.448376 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -107.918 Dist. restrs. and SS energy: 44.648 (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: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1123.917138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.917138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.639709 (E_RNA) where: Base-Base interactions energy: -811.099 where: short stacking energy: -355.721 Base-Backbone interact. energy: -0.330 local terms energy: -343.210188 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -112.147 Dist. restrs. and SS energy: 30.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -982.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.495877 (E_RNA) where: Base-Base interactions energy: -732.255 where: short stacking energy: -301.221 Base-Backbone interact. energy: 2.887 local terms energy: -285.127826 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -89.588 Dist. restrs. and SS energy: 31.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1428.589754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.589754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.066330 (E_RNA) where: Base-Base interactions energy: -1031.078 where: short stacking energy: -425.705 Base-Backbone interact. energy: -2.684 local terms energy: -438.304315 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -88.651 flat angles C4'-P-C4' energy: -84.961 flat angles P-C4'-P energy: -63.404 tors. eta vs tors. theta energy: -135.005 Dist. restrs. and SS energy: 43.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1382.424542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.424542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.057299 (E_RNA) where: Base-Base interactions energy: -1014.924 where: short stacking energy: -409.221 Base-Backbone interact. energy: -0.804 local terms energy: -415.329430 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -74.204 flat angles C4'-P-C4' energy: -86.375 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -118.255 Dist. restrs. and SS energy: 48.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1366.736061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.736061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.522470 (E_RNA) where: Base-Base interactions energy: -1015.432 where: short stacking energy: -409.019 Base-Backbone interact. energy: 1.063 local terms energy: -402.154005 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -62.055 tors. eta vs tors. theta energy: -126.925 Dist. restrs. and SS energy: 49.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1333.144602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.144602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.028551 (E_RNA) where: Base-Base interactions energy: -977.233 where: short stacking energy: -400.753 Base-Backbone interact. energy: 5.589 local terms energy: -412.383893 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -73.812 flat angles C4'-P-C4' energy: -86.756 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -123.378 Dist. restrs. and SS energy: 50.884 (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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1287.437535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.437535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.168255 (E_RNA) where: Base-Base interactions energy: -945.327 where: short stacking energy: -399.393 Base-Backbone interact. energy: -1.927 local terms energy: -384.914024 where: bonds (distance) C4'-P energy: -71.031 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -88.806 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -118.411 Dist. restrs. and SS energy: 44.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1273.661908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.661908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.162615 (E_RNA) where: Base-Base interactions energy: -920.378 where: short stacking energy: -378.980 Base-Backbone interact. energy: -1.109 local terms energy: -405.675742 where: bonds (distance) C4'-P energy: -77.001 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -86.762 flat angles P-C4'-P energy: -53.121 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: 53.501 (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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1159.032463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.032463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.681361 (E_RNA) where: Base-Base interactions energy: -852.283 where: short stacking energy: -333.842 Base-Backbone interact. energy: 1.171 local terms energy: -342.569416 where: bonds (distance) C4'-P energy: -63.850 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -100.820 Dist. restrs. and SS energy: 34.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1171.850306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.850306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.627235 (E_RNA) where: Base-Base interactions energy: -846.632 where: short stacking energy: -364.684 Base-Backbone interact. energy: -0.984 local terms energy: -370.011881 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -113.214 Dist. restrs. and SS energy: 45.777 (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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1095.013165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.013165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.564976 (E_RNA) where: Base-Base interactions energy: -787.274 where: short stacking energy: -331.802 Base-Backbone interact. energy: 0.500 local terms energy: -344.791145 where: bonds (distance) C4'-P energy: -60.308 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -78.830 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -100.311 Dist. restrs. and SS energy: 36.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1025.896508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.896508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.270102 (E_RNA) where: Base-Base interactions energy: -717.128 where: short stacking energy: -290.201 Base-Backbone interact. energy: 1.584 local terms energy: -338.725768 where: bonds (distance) C4'-P energy: -59.411 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -96.397 Dist. restrs. and SS energy: 28.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1434.500374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.500374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.752594 (E_RNA) where: Base-Base interactions energy: -1034.453 where: short stacking energy: -419.982 Base-Backbone interact. energy: -0.264 local terms energy: -444.035882 where: bonds (distance) C4'-P energy: -82.586 bonds (distance) P-C4' energy: -79.901 flat angles C4'-P-C4' energy: -89.939 flat angles P-C4'-P energy: -62.430 tors. eta vs tors. theta energy: -129.181 Dist. restrs. and SS energy: 44.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1372.484701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.484701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.492174 (E_RNA) where: Base-Base interactions energy: -990.214 where: short stacking energy: -413.278 Base-Backbone interact. energy: -0.312 local terms energy: -425.965693 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -80.131 flat angles C4'-P-C4' energy: -86.590 flat angles P-C4'-P energy: -62.320 tors. eta vs tors. theta energy: -124.103 Dist. restrs. and SS energy: 44.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1359.670862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.670862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.543562 (E_RNA) where: Base-Base interactions energy: -987.386 where: short stacking energy: -403.319 Base-Backbone interact. energy: -2.070 local terms energy: -418.087777 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -68.556 flat angles C4'-P-C4' energy: -89.942 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -126.682 Dist. restrs. and SS energy: 47.873 (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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1338.420438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.420438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.010808 (E_RNA) where: Base-Base interactions energy: -979.807 where: short stacking energy: -408.228 Base-Backbone interact. energy: -1.598 local terms energy: -404.605265 where: bonds (distance) C4'-P energy: -75.906 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -89.953 flat angles P-C4'-P energy: -54.865 tors. eta vs tors. theta energy: -122.351 Dist. restrs. and SS energy: 47.590 (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: 60 Temperature: 1.100000 Total energy: -1260.875940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.875940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.422155 (E_RNA) where: Base-Base interactions energy: -922.336 where: short stacking energy: -380.499 Base-Backbone interact. energy: -0.403 local terms energy: -390.682476 where: bonds (distance) C4'-P energy: -72.227 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -109.767 Dist. restrs. and SS energy: 52.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1272.655550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.655550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.132918 (E_RNA) where: Base-Base interactions energy: -934.828 where: short stacking energy: -397.423 Base-Backbone interact. energy: -1.744 local terms energy: -379.560127 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -80.074 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -116.049 Dist. restrs. and SS energy: 43.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1196.471555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.471555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.580023 (E_RNA) where: Base-Base interactions energy: -895.275 where: short stacking energy: -359.091 Base-Backbone interact. energy: 2.554 local terms energy: -341.859718 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -101.159 Dist. restrs. and SS energy: 38.108 (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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1130.128598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.128598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.411115 (E_RNA) where: Base-Base interactions energy: -841.895 where: short stacking energy: -343.341 Base-Backbone interact. energy: -0.198 local terms energy: -326.317718 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -98.927 Dist. restrs. and SS energy: 38.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1118.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.228867 (E_RNA) where: Base-Base interactions energy: -821.063 where: short stacking energy: -346.832 Base-Backbone interact. energy: -1.414 local terms energy: -336.752263 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: 40.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1078.153205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.153205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.118876 (E_RNA) where: Base-Base interactions energy: -794.626 where: short stacking energy: -343.096 Base-Backbone interact. energy: 1.173 local terms energy: -327.666163 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -68.851 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -110.072 Dist. restrs. and SS energy: 42.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1435.569055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.569055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.804554 (E_RNA) where: Base-Base interactions energy: -1043.578 where: short stacking energy: -420.828 Base-Backbone interact. energy: -1.037 local terms energy: -432.188963 where: bonds (distance) C4'-P energy: -76.779 bonds (distance) P-C4' energy: -75.654 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -68.750 tors. eta vs tors. theta energy: -128.064 Dist. restrs. and SS energy: 41.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1403.282331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.282331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.009279 (E_RNA) where: Base-Base interactions energy: -1039.133 where: short stacking energy: -427.686 Base-Backbone interact. energy: -2.056 local terms energy: -412.819829 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -88.236 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -135.386 Dist. restrs. and SS energy: 50.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1340.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.081661 (E_RNA) where: Base-Base interactions energy: -963.839 where: short stacking energy: -425.578 Base-Backbone interact. energy: -1.825 local terms energy: -417.418377 where: bonds (distance) C4'-P energy: -71.793 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -87.986 flat angles P-C4'-P energy: -60.774 tors. eta vs tors. theta energy: -129.666 Dist. restrs. and SS energy: 42.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1334.536315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.536315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.562406 (E_RNA) where: Base-Base interactions energy: -958.268 where: short stacking energy: -410.409 Base-Backbone interact. energy: -1.532 local terms energy: -415.762130 where: bonds (distance) C4'-P energy: -66.226 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -93.638 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -129.752 Dist. restrs. and SS energy: 41.026 (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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1264.816795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.816795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.774363 (E_RNA) where: Base-Base interactions energy: -920.867 where: short stacking energy: -396.998 Base-Backbone interact. energy: 0.269 local terms energy: -393.176358 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -127.014 Dist. restrs. and SS energy: 48.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1213.671620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.671620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.285060 (E_RNA) where: Base-Base interactions energy: -892.489 where: short stacking energy: -352.853 Base-Backbone interact. energy: -0.634 local terms energy: -375.161670 where: bonds (distance) C4'-P energy: -78.819 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -102.906 Dist. restrs. and SS energy: 54.613 (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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1224.864032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.864032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.096009 (E_RNA) where: Base-Base interactions energy: -906.914 where: short stacking energy: -379.695 Base-Backbone interact. energy: -0.598 local terms energy: -356.584325 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -114.386 Dist. restrs. and SS energy: 39.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1175.649157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.649157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.937757 (E_RNA) where: Base-Base interactions energy: -874.919 where: short stacking energy: -369.718 Base-Backbone interact. energy: -1.599 local terms energy: -343.419701 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -104.997 Dist. restrs. and SS energy: 44.289 (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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1140.675139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.675139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.492975 (E_RNA) where: Base-Base interactions energy: -815.040 where: short stacking energy: -335.800 Base-Backbone interact. energy: -0.509 local terms energy: -348.943180 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: 23.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1076.807957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.807957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.203073 (E_RNA) where: Base-Base interactions energy: -772.573 where: short stacking energy: -333.530 Base-Backbone interact. energy: 0.599 local terms energy: -340.229239 where: bonds (distance) C4'-P energy: -67.176 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -102.703 Dist. restrs. and SS energy: 35.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1416.405884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.405884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.930098 (E_RNA) where: Base-Base interactions energy: -1036.071 where: short stacking energy: -422.328 Base-Backbone interact. energy: -2.722 local terms energy: -424.136789 where: bonds (distance) C4'-P energy: -78.370 bonds (distance) P-C4' energy: -78.225 flat angles C4'-P-C4' energy: -83.302 flat angles P-C4'-P energy: -57.174 tors. eta vs tors. theta energy: -127.066 Dist. restrs. and SS energy: 46.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1402.371762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.597980 (E_RNA) where: Base-Base interactions energy: -1025.058 where: short stacking energy: -414.673 Base-Backbone interact. energy: -3.870 local terms energy: -430.669908 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -79.140 flat angles C4'-P-C4' energy: -88.939 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -130.889 Dist. restrs. and SS energy: 57.226 (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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1354.612165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.612165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.371186 (E_RNA) where: Base-Base interactions energy: -984.393 where: short stacking energy: -400.598 Base-Backbone interact. energy: -1.196 local terms energy: -416.781982 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -72.129 flat angles C4'-P-C4' energy: -83.619 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -126.329 Dist. restrs. and SS energy: 47.759 (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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1332.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.420665 (E_RNA) where: Base-Base interactions energy: -976.068 where: short stacking energy: -405.329 Base-Backbone interact. energy: -0.428 local terms energy: -402.924508 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -69.802 flat angles C4'-P-C4' energy: -83.777 flat angles P-C4'-P energy: -62.238 tors. eta vs tors. theta energy: -125.918 Dist. restrs. and SS energy: 47.367 (S_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: 62 Temperature: 1.100000 Total energy: -1304.825811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.825811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.235291 (E_RNA) where: Base-Base interactions energy: -971.290 where: short stacking energy: -390.826 Base-Backbone interact. energy: -1.219 local terms energy: -378.725728 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -127.814 Dist. restrs. and SS energy: 46.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1218.866013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.866013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.464505 (E_RNA) where: Base-Base interactions energy: -907.350 where: short stacking energy: -366.554 Base-Backbone interact. energy: -1.180 local terms energy: -361.934761 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -81.558 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -107.904 Dist. restrs. and SS energy: 51.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1196.092575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.092575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.077453 (E_RNA) where: Base-Base interactions energy: -871.762 where: short stacking energy: -345.046 Base-Backbone interact. energy: -2.701 local terms energy: -357.614272 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -109.696 Dist. restrs. and SS energy: 35.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1158.667702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.667702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.651194 (E_RNA) where: Base-Base interactions energy: -843.961 where: short stacking energy: -321.518 Base-Backbone interact. energy: 0.336 local terms energy: -358.026207 where: bonds (distance) C4'-P energy: -65.177 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -108.397 Dist. restrs. and SS energy: 42.983 (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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1103.489692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.489692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.162748 (E_RNA) where: Base-Base interactions energy: -809.131 where: short stacking energy: -343.037 Base-Backbone interact. energy: -2.373 local terms energy: -329.658067 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -99.129 Dist. restrs. and SS energy: 37.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1022.114842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.114842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.974626 (E_RNA) where: Base-Base interactions energy: -747.126 where: short stacking energy: -324.597 Base-Backbone interact. energy: 0.514 local terms energy: -311.361926 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -89.811 Dist. restrs. and SS energy: 35.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1443.318192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.318192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.662168 (E_RNA) where: Base-Base interactions energy: -1053.579 where: short stacking energy: -429.006 Base-Backbone interact. energy: -1.563 local terms energy: -434.520458 where: bonds (distance) C4'-P energy: -75.530 bonds (distance) P-C4' energy: -78.381 flat angles C4'-P-C4' energy: -83.325 flat angles P-C4'-P energy: -63.762 tors. eta vs tors. theta energy: -133.522 Dist. restrs. and SS energy: 46.344 (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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1386.977059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.977059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.938999 (E_RNA) where: Base-Base interactions energy: -1007.706 where: short stacking energy: -415.061 Base-Backbone interact. energy: -4.027 local terms energy: -428.206045 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -79.493 flat angles C4'-P-C4' energy: -85.411 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -131.120 Dist. restrs. and SS energy: 52.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1351.545262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.545262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.771335 (E_RNA) where: Base-Base interactions energy: -989.101 where: short stacking energy: -409.920 Base-Backbone interact. energy: -3.596 local terms energy: -408.073858 where: bonds (distance) C4'-P energy: -66.943 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -81.748 flat angles P-C4'-P energy: -61.241 tors. eta vs tors. theta energy: -133.538 Dist. restrs. and SS energy: 49.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1331.426597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.426597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.487901 (E_RNA) where: Base-Base interactions energy: -967.124 where: short stacking energy: -390.254 Base-Backbone interact. energy: -1.616 local terms energy: -402.747712 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -74.641 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -120.582 Dist. restrs. and SS energy: 40.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1313.554985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.554985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.084383 (E_RNA) where: Base-Base interactions energy: -955.817 where: short stacking energy: -393.414 Base-Backbone interact. energy: 0.820 local terms energy: -407.087197 where: bonds (distance) C4'-P energy: -69.450 bonds (distance) P-C4' energy: -72.579 flat angles C4'-P-C4' energy: -82.164 flat angles P-C4'-P energy: -61.419 tors. eta vs tors. theta energy: -121.476 Dist. restrs. and SS energy: 48.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1234.166820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.166820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.873295 (E_RNA) where: Base-Base interactions energy: -908.145 where: short stacking energy: -375.325 Base-Backbone interact. energy: -0.328 local terms energy: -374.400082 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -82.888 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -114.824 Dist. restrs. and SS energy: 48.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1154.115291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.581857 (E_RNA) where: Base-Base interactions energy: -827.063 where: short stacking energy: -363.077 Base-Backbone interact. energy: -0.557 local terms energy: -350.961822 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -77.861 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -111.705 Dist. restrs. and SS energy: 24.467 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1155.350120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.350120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.688996 (E_RNA) where: Base-Base interactions energy: -856.793 where: short stacking energy: -358.656 Base-Backbone interact. energy: -0.736 local terms energy: -346.160901 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -72.926 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -97.446 Dist. restrs. and SS energy: 48.339 (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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1115.490708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.490708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.973600 (E_RNA) where: Base-Base interactions energy: -811.240 where: short stacking energy: -322.157 Base-Backbone interact. energy: 0.031 local terms energy: -341.764860 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -69.980 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -104.732 Dist. restrs. and SS energy: 37.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1055.632271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.632271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.341721 (E_RNA) where: Base-Base interactions energy: -745.799 where: short stacking energy: -303.430 Base-Backbone interact. energy: -0.595 local terms energy: -336.947999 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -97.257 Dist. restrs. and SS energy: 27.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1433.359126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.359126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.380743 (E_RNA) where: Base-Base interactions energy: -1026.422 where: short stacking energy: -417.830 Base-Backbone interact. energy: -0.742 local terms energy: -450.217142 where: bonds (distance) C4'-P energy: -79.923 bonds (distance) P-C4' energy: -84.541 flat angles C4'-P-C4' energy: -98.754 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -126.452 Dist. restrs. and SS energy: 44.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1400.161434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.161434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.512399 (E_RNA) where: Base-Base interactions energy: -1018.327 where: short stacking energy: -414.722 Base-Backbone interact. energy: -2.958 local terms energy: -427.227633 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -72.531 flat angles C4'-P-C4' energy: -89.588 flat angles P-C4'-P energy: -62.283 tors. eta vs tors. theta energy: -127.278 Dist. restrs. and SS energy: 48.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1365.667702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.667702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.270704 (E_RNA) where: Base-Base interactions energy: -989.262 where: short stacking energy: -404.397 Base-Backbone interact. energy: -0.930 local terms energy: -419.078512 where: bonds (distance) C4'-P energy: -71.757 bonds (distance) P-C4' energy: -77.484 flat angles C4'-P-C4' energy: -89.126 flat angles P-C4'-P energy: -56.646 tors. eta vs tors. theta energy: -124.066 Dist. restrs. and SS energy: 43.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1318.265494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.265494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.343511 (E_RNA) where: Base-Base interactions energy: -959.329 where: short stacking energy: -396.098 Base-Backbone interact. energy: -0.302 local terms energy: -407.711843 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -85.000 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -125.981 Dist. restrs. and SS energy: 49.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1277.520572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.520572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.814976 (E_RNA) where: Base-Base interactions energy: -931.497 where: short stacking energy: -375.509 Base-Backbone interact. energy: 1.187 local terms energy: -395.505371 where: bonds (distance) C4'-P energy: -67.284 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -91.770 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -115.925 Dist. restrs. and SS energy: 48.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1221.145003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.145003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.752685 (E_RNA) where: Base-Base interactions energy: -920.657 where: short stacking energy: -367.469 Base-Backbone interact. energy: -1.407 local terms energy: -349.688969 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -74.322 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -106.261 Dist. restrs. and SS energy: 50.608 (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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1138.644553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.644553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.443122 (E_RNA) where: Base-Base interactions energy: -807.014 where: short stacking energy: -335.722 Base-Backbone interact. energy: -1.839 local terms energy: -357.589917 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -107.151 Dist. restrs. and SS energy: 27.799 (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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1165.692614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.692614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.212375 (E_RNA) where: Base-Base interactions energy: -827.835 where: short stacking energy: -344.262 Base-Backbone interact. energy: -0.857 local terms energy: -376.520413 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -78.285 flat angles C4'-P-C4' energy: -72.973 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -109.366 Dist. restrs. and SS energy: 39.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1120.585871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.585871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.317949 (E_RNA) where: Base-Base interactions energy: -808.162 where: short stacking energy: -316.147 Base-Backbone interact. energy: -1.835 local terms energy: -340.321773 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -69.008 flat angles C4'-P-C4' energy: -68.561 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -91.516 Dist. restrs. and SS energy: 29.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1114.980454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.980454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.778052 (E_RNA) where: Base-Base interactions energy: -808.420 where: short stacking energy: -325.780 Base-Backbone interact. energy: -1.359 local terms energy: -347.998861 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -108.272 Dist. restrs. and SS energy: 42.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1426.314343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.314343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.707888 (E_RNA) where: Base-Base interactions energy: -1025.482 where: short stacking energy: -415.588 Base-Backbone interact. energy: -3.130 local terms energy: -446.095935 where: bonds (distance) C4'-P energy: -87.535 bonds (distance) P-C4' energy: -77.725 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -63.712 tors. eta vs tors. theta energy: -134.138 Dist. restrs. and SS energy: 48.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1404.475923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.475923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.194600 (E_RNA) where: Base-Base interactions energy: -1007.830 where: short stacking energy: -413.097 Base-Backbone interact. energy: -2.149 local terms energy: -440.215529 where: bonds (distance) C4'-P energy: -78.655 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -69.835 tors. eta vs tors. theta energy: -127.689 Dist. restrs. and SS energy: 45.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1363.480557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.480557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.857893 (E_RNA) where: Base-Base interactions energy: -964.465 where: short stacking energy: -399.495 Base-Backbone interact. energy: 0.974 local terms energy: -441.366539 where: bonds (distance) C4'-P energy: -87.581 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: -133.839 Dist. restrs. and SS energy: 41.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1343.690069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.690069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.968329 (E_RNA) where: Base-Base interactions energy: -982.769 where: short stacking energy: -401.211 Base-Backbone interact. energy: 3.851 local terms energy: -416.051182 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -60.931 tors. eta vs tors. theta energy: -133.221 Dist. restrs. and SS energy: 51.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1249.343608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.343608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.106513 (E_RNA) where: Base-Base interactions energy: -941.876 where: short stacking energy: -387.360 Base-Backbone interact. energy: 3.681 local terms energy: -360.911091 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -82.083 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -112.201 Dist. restrs. and SS energy: 49.763 (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: 65 Temperature: 1.150000 Total energy: -1239.197675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.197675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.756031 (E_RNA) where: Base-Base interactions energy: -913.177 where: short stacking energy: -359.863 Base-Backbone interact. energy: -2.819 local terms energy: -369.759944 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -85.144 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -108.068 Dist. restrs. and SS energy: 46.558 (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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1157.865982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.865982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.657338 (E_RNA) where: Base-Base interactions energy: -831.533 where: short stacking energy: -339.281 Base-Backbone interact. energy: -0.746 local terms energy: -352.378321 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -102.410 Dist. restrs. and SS energy: 26.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1084.625030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.625030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.931601 (E_RNA) where: Base-Base interactions energy: -764.316 where: short stacking energy: -330.675 Base-Backbone interact. energy: -0.646 local terms energy: -358.969611 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -80.252 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -101.169 Dist. restrs. and SS energy: 39.307 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1085.470890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.470890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.348358 (E_RNA) where: Base-Base interactions energy: -786.099 where: short stacking energy: -320.354 Base-Backbone interact. energy: -1.677 local terms energy: -323.572321 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -97.498 Dist. restrs. and SS energy: 25.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1063.729745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.729745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.255524 (E_RNA) where: Base-Base interactions energy: -762.692 where: short stacking energy: -312.263 Base-Backbone interact. energy: 0.530 local terms energy: -350.093176 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -97.230 Dist. restrs. and SS energy: 48.526 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1438.938360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.938360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.789364 (E_RNA) where: Base-Base interactions energy: -1043.020 where: short stacking energy: -407.749 Base-Backbone interact. energy: -1.528 local terms energy: -440.241593 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -85.618 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -131.483 Dist. restrs. and SS energy: 45.851 (S_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: 66 Temperature: 0.950000 Total energy: -1398.603487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.603487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.626204 (E_RNA) where: Base-Base interactions energy: -1020.687 where: short stacking energy: -427.893 Base-Backbone interact. energy: -2.479 local terms energy: -424.460011 where: bonds (distance) C4'-P energy: -70.473 bonds (distance) P-C4' energy: -76.507 flat angles C4'-P-C4' energy: -87.722 flat angles P-C4'-P energy: -62.869 tors. eta vs tors. theta energy: -126.890 Dist. restrs. and SS energy: 49.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1339.123631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.123631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.689228 (E_RNA) where: Base-Base interactions energy: -970.240 where: short stacking energy: -398.413 Base-Backbone interact. energy: 0.618 local terms energy: -417.067339 where: bonds (distance) C4'-P energy: -74.760 bonds (distance) P-C4' energy: -74.864 flat angles C4'-P-C4' energy: -83.960 flat angles P-C4'-P energy: -60.430 tors. eta vs tors. theta energy: -123.054 Dist. restrs. and SS energy: 47.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1340.809362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.809362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.072099 (E_RNA) where: Base-Base interactions energy: -970.230 where: short stacking energy: -402.111 Base-Backbone interact. energy: -3.279 local terms energy: -411.563843 where: bonds (distance) C4'-P energy: -74.350 bonds (distance) P-C4' energy: -72.374 flat angles C4'-P-C4' energy: -83.388 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -124.459 Dist. restrs. and SS energy: 44.263 (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: 66 Temperature: 1.100000 Total energy: -1295.923787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.923787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.156558 (E_RNA) where: Base-Base interactions energy: -951.592 where: short stacking energy: -406.231 Base-Backbone interact. energy: -0.245 local terms energy: -396.320316 where: bonds (distance) C4'-P energy: -73.457 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -85.613 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -111.327 Dist. restrs. and SS energy: 52.233 (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: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1229.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.734492 (E_RNA) where: Base-Base interactions energy: -891.207 where: short stacking energy: -390.750 Base-Backbone interact. energy: -0.088 local terms energy: -383.439799 where: bonds (distance) C4'-P energy: -73.045 bonds (distance) P-C4' energy: -68.395 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -55.867 tors. eta vs tors. theta energy: -115.143 Dist. restrs. and SS energy: 45.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1154.346457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.346457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.970571 (E_RNA) where: Base-Base interactions energy: -829.753 where: short stacking energy: -364.808 Base-Backbone interact. energy: -3.498 local terms energy: -352.719101 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -75.482 flat angles C4'-P-C4' energy: -79.238 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -110.373 Dist. restrs. and SS energy: 31.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1150.687954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.687954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.872891 (E_RNA) where: Base-Base interactions energy: -813.274 where: short stacking energy: -329.907 Base-Backbone interact. energy: -1.012 local terms energy: -364.586253 where: bonds (distance) C4'-P energy: -73.999 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -107.773 Dist. restrs. and SS energy: 28.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1079.634828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.634828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.019113 (E_RNA) where: Base-Base interactions energy: -767.413 where: short stacking energy: -328.914 Base-Backbone interact. energy: -0.147 local terms energy: -356.459039 where: bonds (distance) C4'-P energy: -64.634 bonds (distance) P-C4' energy: -66.959 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -103.245 Dist. restrs. and SS energy: 44.384 (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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1090.747782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.747782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.574201 (E_RNA) where: Base-Base interactions energy: -823.671 where: short stacking energy: -326.017 Base-Backbone interact. energy: -2.804 local terms energy: -306.099754 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -99.568 Dist. restrs. and SS energy: 41.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1432.935768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.935768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.597858 (E_RNA) where: Base-Base interactions energy: -1038.311 where: short stacking energy: -416.071 Base-Backbone interact. energy: -3.721 local terms energy: -435.566812 where: bonds (distance) C4'-P energy: -87.985 bonds (distance) P-C4' energy: -74.034 flat angles C4'-P-C4' energy: -87.011 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -124.903 Dist. restrs. and SS energy: 44.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1369.466012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.466012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.259893 (E_RNA) where: Base-Base interactions energy: -980.041 where: short stacking energy: -415.332 Base-Backbone interact. energy: -1.956 local terms energy: -432.262384 where: bonds (distance) C4'-P energy: -83.999 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -124.065 Dist. restrs. and SS energy: 44.794 (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: 67 Temperature: 1.000000 Total energy: -1387.540650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.540650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.549990 (E_RNA) where: Base-Base interactions energy: -1007.859 where: short stacking energy: -403.388 Base-Backbone interact. energy: 0.170 local terms energy: -427.861398 where: bonds (distance) C4'-P energy: -83.403 bonds (distance) P-C4' energy: -80.541 flat angles C4'-P-C4' energy: -81.912 flat angles P-C4'-P energy: -56.230 tors. eta vs tors. theta energy: -125.775 Dist. restrs. and SS energy: 48.009 (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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1316.521407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.521407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.040959 (E_RNA) where: Base-Base interactions energy: -947.022 where: short stacking energy: -400.851 Base-Backbone interact. energy: -1.087 local terms energy: -414.932331 where: bonds (distance) C4'-P energy: -68.504 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -90.072 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -123.259 Dist. restrs. and SS energy: 46.520 (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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1285.797521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.797521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.926766 (E_RNA) where: Base-Base interactions energy: -947.296 where: short stacking energy: -383.064 Base-Backbone interact. energy: -0.769 local terms energy: -388.862611 where: bonds (distance) C4'-P energy: -74.009 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -64.099 tors. eta vs tors. theta energy: -117.311 Dist. restrs. and SS energy: 51.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1210.944305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.944305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.161160 (E_RNA) where: Base-Base interactions energy: -873.196 where: short stacking energy: -368.650 Base-Backbone interact. energy: -0.615 local terms energy: -384.350950 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -90.941 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -104.038 Dist. restrs. and SS energy: 47.217 (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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1193.955080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.955080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.403706 (E_RNA) where: Base-Base interactions energy: -856.327 where: short stacking energy: -348.102 Base-Backbone interact. energy: -1.000 local terms energy: -369.076666 where: bonds (distance) C4'-P energy: -65.519 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -81.210 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -113.881 Dist. restrs. and SS energy: 32.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1165.619010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.619010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.938758 (E_RNA) where: Base-Base interactions energy: -844.254 where: short stacking energy: -355.176 Base-Backbone interact. energy: -0.411 local terms energy: -356.274101 where: bonds (distance) C4'-P energy: -67.100 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -104.740 Dist. restrs. and SS energy: 35.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1091.638245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.638245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.170931 (E_RNA) where: Base-Base interactions energy: -805.078 where: short stacking energy: -329.598 Base-Backbone interact. energy: -1.671 local terms energy: -322.421711 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -67.254 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -94.751 Dist. restrs. and SS energy: 37.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1100.507201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.507201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.644334 (E_RNA) where: Base-Base interactions energy: -800.180 where: short stacking energy: -341.317 Base-Backbone interact. energy: 1.958 local terms energy: -343.422345 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: 41.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1408.438209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.438209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.036191 (E_RNA) where: Base-Base interactions energy: -1006.228 where: short stacking energy: -424.543 Base-Backbone interact. energy: 2.255 local terms energy: -453.062999 where: bonds (distance) C4'-P energy: -80.923 bonds (distance) P-C4' energy: -82.847 flat angles C4'-P-C4' energy: -89.037 flat angles P-C4'-P energy: -65.109 tors. eta vs tors. theta energy: -135.146 Dist. restrs. and SS energy: 48.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1430.248725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.248725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.018110 (E_RNA) where: Base-Base interactions energy: -1031.937 where: short stacking energy: -420.494 Base-Backbone interact. energy: -2.589 local terms energy: -438.492648 where: bonds (distance) C4'-P energy: -83.036 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -89.048 flat angles P-C4'-P energy: -61.392 tors. eta vs tors. theta energy: -136.105 Dist. restrs. and SS energy: 42.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1338.252983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.252983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.805932 (E_RNA) where: Base-Base interactions energy: -971.321 where: short stacking energy: -400.851 Base-Backbone interact. energy: 0.694 local terms energy: -412.179054 where: bonds (distance) C4'-P energy: -67.455 bonds (distance) P-C4' energy: -80.245 flat angles C4'-P-C4' energy: -85.469 flat angles P-C4'-P energy: -53.177 tors. eta vs tors. theta energy: -125.833 Dist. restrs. and SS energy: 44.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1340.339960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.339960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.790319 (E_RNA) where: Base-Base interactions energy: -967.692 where: short stacking energy: -406.673 Base-Backbone interact. energy: -1.631 local terms energy: -417.467343 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -81.251 flat angles C4'-P-C4' energy: -84.768 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -123.633 Dist. restrs. and SS energy: 46.450 (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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1298.986625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.986625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.482951 (E_RNA) where: Base-Base interactions energy: -958.828 where: short stacking energy: -377.841 Base-Backbone interact. energy: -0.995 local terms energy: -387.659917 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -72.618 flat angles C4'-P-C4' energy: -80.195 flat angles P-C4'-P energy: -59.324 tors. eta vs tors. theta energy: -110.639 Dist. restrs. and SS energy: 48.496 (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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1215.444231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.713845 (E_RNA) where: Base-Base interactions energy: -898.581 where: short stacking energy: -368.255 Base-Backbone interact. energy: -1.306 local terms energy: -367.827496 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -53.610 tors. eta vs tors. theta energy: -114.290 Dist. restrs. and SS energy: 52.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1179.049327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.049327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.225899 (E_RNA) where: Base-Base interactions energy: -846.863 where: short stacking energy: -347.133 Base-Backbone interact. energy: 3.088 local terms energy: -364.450382 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -72.765 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -110.905 Dist. restrs. and SS energy: 29.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1136.291031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.291031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.661647 (E_RNA) where: Base-Base interactions energy: -821.896 where: short stacking energy: -338.310 Base-Backbone interact. energy: 2.862 local terms energy: -349.628307 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -111.846 Dist. restrs. and SS energy: 32.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1143.255282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.255282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.583828 (E_RNA) where: Base-Base interactions energy: -864.687 where: short stacking energy: -354.406 Base-Backbone interact. energy: -2.023 local terms energy: -314.873796 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -76.080 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -107.044 Dist. restrs. and SS energy: 38.329 (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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1069.602908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.602908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.149050 (E_RNA) where: Base-Base interactions energy: -777.387 where: short stacking energy: -322.377 Base-Backbone interact. energy: 0.731 local terms energy: -321.493042 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -108.368 Dist. restrs. and SS energy: 28.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1421.369820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.369820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.226333 (E_RNA) where: Base-Base interactions energy: -1020.818 where: short stacking energy: -423.892 Base-Backbone interact. energy: -1.852 local terms energy: -440.556254 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -91.754 flat angles P-C4'-P energy: -64.065 tors. eta vs tors. theta energy: -135.777 Dist. restrs. and SS energy: 41.857 (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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1419.082540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.082540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.571420 (E_RNA) where: Base-Base interactions energy: -1036.945 where: short stacking energy: -412.150 Base-Backbone interact. energy: -1.495 local terms energy: -430.132034 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -86.818 flat angles P-C4'-P energy: -59.351 tors. eta vs tors. theta energy: -130.835 Dist. restrs. and SS energy: 49.489 (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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1354.981494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.981494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.642981 (E_RNA) where: Base-Base interactions energy: -996.251 where: short stacking energy: -404.725 Base-Backbone interact. energy: -4.692 local terms energy: -400.699943 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -73.275 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -119.407 Dist. restrs. and SS energy: 46.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1342.226551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.226551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.733576 (E_RNA) where: Base-Base interactions energy: -988.572 where: short stacking energy: -387.702 Base-Backbone interact. energy: 0.253 local terms energy: -405.414604 where: bonds (distance) C4'-P energy: -75.542 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -80.999 flat angles P-C4'-P energy: -53.390 tors. eta vs tors. theta energy: -131.791 Dist. restrs. and SS energy: 51.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1306.272962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.272962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.192507 (E_RNA) where: Base-Base interactions energy: -966.775 where: short stacking energy: -408.629 Base-Backbone interact. energy: 2.447 local terms energy: -391.864812 where: bonds (distance) C4'-P energy: -65.876 bonds (distance) P-C4' energy: -68.438 flat angles C4'-P-C4' energy: -83.575 flat angles P-C4'-P energy: -50.584 tors. eta vs tors. theta energy: -123.392 Dist. restrs. and SS energy: 49.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1203.446735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.446735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.752691 (E_RNA) where: Base-Base interactions energy: -889.870 where: short stacking energy: -360.720 Base-Backbone interact. energy: -0.709 local terms energy: -366.173175 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -53.810 tors. eta vs tors. theta energy: -108.250 Dist. restrs. and SS energy: 53.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1175.196709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.196709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.945248 (E_RNA) where: Base-Base interactions energy: -855.276 where: short stacking energy: -349.703 Base-Backbone interact. energy: -0.652 local terms energy: -365.016734 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -97.126 Dist. restrs. and SS energy: 45.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1135.540176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.540176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.434732 (E_RNA) where: Base-Base interactions energy: -827.138 where: short stacking energy: -341.254 Base-Backbone interact. energy: -1.475 local terms energy: -347.821768 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -68.492 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -102.309 Dist. restrs. and SS energy: 40.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1138.993055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.993055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.083004 (E_RNA) where: Base-Base interactions energy: -856.162 where: short stacking energy: -347.812 Base-Backbone interact. energy: 2.712 local terms energy: -333.633651 where: bonds (distance) C4'-P energy: -62.066 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: 48.090 (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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1063.015747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.015747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.869443 (E_RNA) where: Base-Base interactions energy: -754.040 where: short stacking energy: -308.958 Base-Backbone interact. energy: -0.946 local terms energy: -345.883882 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -75.388 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: 37.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1408.819991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.819991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.819405 (E_RNA) where: Base-Base interactions energy: -1010.505 where: short stacking energy: -420.246 Base-Backbone interact. energy: -2.722 local terms energy: -439.591778 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -81.099 flat angles C4'-P-C4' energy: -90.318 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -127.862 Dist. restrs. and SS energy: 43.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1406.359984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.359984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.553721 (E_RNA) where: Base-Base interactions energy: -1014.738 where: short stacking energy: -422.803 Base-Backbone interact. energy: 0.175 local terms energy: -436.990113 where: bonds (distance) C4'-P energy: -75.840 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -94.890 flat angles P-C4'-P energy: -63.855 tors. eta vs tors. theta energy: -132.778 Dist. restrs. and SS energy: 45.194 (S_DIST_RNA) chem. 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: -1353.882944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.882944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.338357 (E_RNA) where: Base-Base interactions energy: -983.642 where: short stacking energy: -398.397 Base-Backbone interact. energy: -2.275 local terms energy: -413.420619 where: bonds (distance) C4'-P energy: -72.567 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -88.223 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -128.248 Dist. restrs. and SS energy: 45.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1358.223107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.223107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.233518 (E_RNA) where: Base-Base interactions energy: -981.231 where: short stacking energy: -392.363 Base-Backbone interact. energy: -0.183 local terms energy: -428.819299 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -80.726 flat angles C4'-P-C4' energy: -82.364 flat angles P-C4'-P energy: -71.277 tors. eta vs tors. theta energy: -128.903 Dist. restrs. and SS energy: 52.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1307.781504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.781504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.261510 (E_RNA) where: Base-Base interactions energy: -954.974 where: short stacking energy: -394.517 Base-Backbone interact. energy: 1.186 local terms energy: -400.473560 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -90.367 flat angles P-C4'-P energy: -64.534 tors. eta vs tors. theta energy: -123.242 Dist. restrs. and SS energy: 46.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1241.885693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.885693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.581220 (E_RNA) where: Base-Base interactions energy: -898.377 where: short stacking energy: -359.920 Base-Backbone interact. energy: -0.828 local terms energy: -388.376312 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -114.143 Dist. restrs. and SS energy: 45.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1252.548414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.548414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.830815 (E_RNA) where: Base-Base interactions energy: -905.901 where: short stacking energy: -374.059 Base-Backbone interact. energy: -0.339 local terms energy: -388.590795 where: bonds (distance) C4'-P energy: -68.993 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -119.431 Dist. restrs. and SS energy: 42.282 (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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1154.860365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.860365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.043079 (E_RNA) where: Base-Base interactions energy: -827.310 where: short stacking energy: -332.316 Base-Backbone interact. energy: 2.767 local terms energy: -367.499984 where: bonds (distance) C4'-P energy: -82.456 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -89.980 Dist. restrs. and SS energy: 37.183 (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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1105.205507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.205507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.165033 (E_RNA) where: Base-Base interactions energy: -807.799 where: short stacking energy: -341.070 Base-Backbone interact. energy: -1.913 local terms energy: -333.453547 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -98.014 Dist. restrs. and SS energy: 37.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1086.355327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.355327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.980533 (E_RNA) where: Base-Base interactions energy: -778.897 where: short stacking energy: -312.474 Base-Backbone interact. energy: -1.305 local terms energy: -341.777917 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -82.302 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -105.789 Dist. restrs. and SS energy: 35.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1417.435339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.435339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.547461 (E_RNA) where: Base-Base interactions energy: -1002.786 where: short stacking energy: -412.877 Base-Backbone interact. energy: 0.071 local terms energy: -456.832084 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -80.683 flat angles C4'-P-C4' energy: -89.557 flat angles P-C4'-P energy: -74.703 tors. eta vs tors. theta energy: -131.313 Dist. restrs. and SS energy: 42.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1394.438040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.438040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.485630 (E_RNA) where: Base-Base interactions energy: -1027.017 where: short stacking energy: -399.027 Base-Backbone interact. energy: -2.525 local terms energy: -417.943471 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -82.333 flat angles P-C4'-P energy: -69.772 tors. eta vs tors. theta energy: -124.785 Dist. restrs. and SS energy: 53.048 (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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1354.522221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.522221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.270607 (E_RNA) where: Base-Base interactions energy: -975.670 where: short stacking energy: -400.740 Base-Backbone interact. energy: -0.772 local terms energy: -422.827707 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -87.182 flat angles P-C4'-P energy: -62.657 tors. eta vs tors. theta energy: -127.572 Dist. restrs. and SS energy: 44.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1328.970079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.970079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.270032 (E_RNA) where: Base-Base interactions energy: -996.689 where: short stacking energy: -395.574 Base-Backbone interact. energy: -1.280 local terms energy: -382.300323 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -74.135 flat angles P-C4'-P energy: -57.203 tors. eta vs tors. theta energy: -115.051 Dist. restrs. and SS energy: 51.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1286.806204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.806204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.841354 (E_RNA) where: Base-Base interactions energy: -943.843 where: short stacking energy: -390.996 Base-Backbone interact. energy: -1.219 local terms energy: -385.779690 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -117.763 Dist. restrs. and SS energy: 44.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1246.443855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.443855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.165811 (E_RNA) where: Base-Base interactions energy: -897.727 where: short stacking energy: -369.530 Base-Backbone interact. energy: -2.974 local terms energy: -388.464734 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -82.286 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -52.963 tors. eta vs tors. theta energy: -107.796 Dist. restrs. and SS energy: 42.722 (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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1219.434031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.434031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.435350 (E_RNA) where: Base-Base interactions energy: -882.457 where: short stacking energy: -365.300 Base-Backbone interact. energy: -0.845 local terms energy: -383.132476 where: bonds (distance) C4'-P energy: -74.073 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -110.231 Dist. restrs. and SS energy: 47.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1187.597787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.597787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.318938 (E_RNA) where: Base-Base interactions energy: -868.032 where: short stacking energy: -350.437 Base-Backbone interact. energy: 0.739 local terms energy: -367.025658 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -83.503 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -103.169 Dist. restrs. and SS energy: 46.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1086.190487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.190487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.292113 (E_RNA) where: Base-Base interactions energy: -779.845 where: short stacking energy: -331.849 Base-Backbone interact. energy: -1.832 local terms energy: -334.615349 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -76.676 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -97.220 Dist. restrs. and SS energy: 30.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1083.600633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.600633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.228849 (E_RNA) where: Base-Base interactions energy: -800.888 where: short stacking energy: -316.220 Base-Backbone interact. energy: -0.818 local terms energy: -330.522841 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -90.052 Dist. restrs. and SS energy: 48.628 (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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1401.926095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.926095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.635637 (E_RNA) where: Base-Base interactions energy: -1003.697 where: short stacking energy: -416.263 Base-Backbone interact. energy: -1.620 local terms energy: -442.318361 where: bonds (distance) C4'-P energy: -79.140 bonds (distance) P-C4' energy: -79.572 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -138.125 Dist. restrs. and SS energy: 45.710 (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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1394.755280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.755280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.964354 (E_RNA) where: Base-Base interactions energy: -1016.222 where: short stacking energy: -411.014 Base-Backbone interact. energy: -3.444 local terms energy: -429.297662 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -76.719 flat angles C4'-P-C4' energy: -91.969 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -124.605 Dist. restrs. and SS energy: 54.209 (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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1364.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.000393 (E_RNA) where: Base-Base interactions energy: -1009.700 where: short stacking energy: -399.863 Base-Backbone interact. energy: 1.232 local terms energy: -402.532810 where: bonds (distance) C4'-P energy: -82.725 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: 46.629 (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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1327.556286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.556286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.665581 (E_RNA) where: Base-Base interactions energy: -955.933 where: short stacking energy: -388.847 Base-Backbone interact. energy: -1.353 local terms energy: -417.380088 where: bonds (distance) C4'-P energy: -72.630 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -80.744 flat angles P-C4'-P energy: -66.498 tors. eta vs tors. theta energy: -127.498 Dist. restrs. and SS energy: 47.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1274.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.145961 (E_RNA) where: Base-Base interactions energy: -954.892 where: short stacking energy: -380.306 Base-Backbone interact. energy: -0.077 local terms energy: -372.177562 where: bonds (distance) C4'-P energy: -68.177 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -112.734 Dist. restrs. and SS energy: 52.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1255.855607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.855607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.720165 (E_RNA) where: Base-Base interactions energy: -917.105 where: short stacking energy: -382.848 Base-Backbone interact. energy: -0.994 local terms energy: -382.620427 where: bonds (distance) C4'-P energy: -68.247 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -115.866 Dist. restrs. and SS energy: 44.865 (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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1196.165817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.165817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.451281 (E_RNA) where: Base-Base interactions energy: -865.587 where: short stacking energy: -346.579 Base-Backbone interact. energy: -1.581 local terms energy: -377.283254 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -53.705 tors. eta vs tors. theta energy: -111.007 Dist. restrs. and SS energy: 48.285 (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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1201.067353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.067353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.017954 (E_RNA) where: Base-Base interactions energy: -899.913 where: short stacking energy: -368.418 Base-Backbone interact. energy: 0.392 local terms energy: -344.496380 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -70.256 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: 42.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1103.517216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.517216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.724031 (E_RNA) where: Base-Base interactions energy: -828.074 where: short stacking energy: -317.510 Base-Backbone interact. energy: -1.076 local terms energy: -325.573576 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -102.214 Dist. restrs. and SS energy: 51.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1105.037050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.037050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.179924 (E_RNA) where: Base-Base interactions energy: -808.965 where: short stacking energy: -326.332 Base-Backbone interact. energy: 0.155 local terms energy: -337.369246 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -101.548 Dist. restrs. and SS energy: 41.143 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1382.852565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.852565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.163235 (E_RNA) where: Base-Base interactions energy: -991.109 where: short stacking energy: -403.698 Base-Backbone interact. energy: 0.780 local terms energy: -433.833501 where: bonds (distance) C4'-P energy: -76.328 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -91.986 flat angles P-C4'-P energy: -67.267 tors. eta vs tors. theta energy: -120.801 Dist. restrs. and SS energy: 41.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1394.087901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.087901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.810075 (E_RNA) where: Base-Base interactions energy: -1017.662 where: short stacking energy: -409.152 Base-Backbone interact. energy: -0.981 local terms energy: -429.167717 where: bonds (distance) C4'-P energy: -77.836 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -93.602 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -135.409 Dist. restrs. and SS energy: 53.722 (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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1367.999038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.999038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.118825 (E_RNA) where: Base-Base interactions energy: -994.934 where: short stacking energy: -422.300 Base-Backbone interact. energy: -0.238 local terms energy: -422.946556 where: bonds (distance) C4'-P energy: -76.320 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -61.058 tors. eta vs tors. theta energy: -133.491 Dist. restrs. and SS energy: 50.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1340.352655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.352655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.657121 (E_RNA) where: Base-Base interactions energy: -980.797 where: short stacking energy: -381.475 Base-Backbone interact. energy: 1.391 local terms energy: -404.250476 where: bonds (distance) C4'-P energy: -73.646 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -86.054 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -132.862 Dist. restrs. and SS energy: 43.304 (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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1292.388733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.388733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.599449 (E_RNA) where: Base-Base interactions energy: -946.002 where: short stacking energy: -389.133 Base-Backbone interact. energy: -0.866 local terms energy: -390.731156 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -52.381 tors. eta vs tors. theta energy: -120.943 Dist. restrs. and SS energy: 45.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1236.486550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.486550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.225203 (E_RNA) where: Base-Base interactions energy: -888.871 where: short stacking energy: -363.531 Base-Backbone interact. energy: -0.140 local terms energy: -391.214810 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -76.577 flat angles C4'-P-C4' energy: -82.367 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -114.888 Dist. restrs. and SS energy: 43.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1229.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.061583 (E_RNA) where: Base-Base interactions energy: -895.253 where: short stacking energy: -366.427 Base-Backbone interact. energy: 1.005 local terms energy: -373.813520 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -83.656 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -110.516 Dist. restrs. and SS energy: 38.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1170.871112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.871112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.355214 (E_RNA) where: Base-Base interactions energy: -859.027 where: short stacking energy: -330.924 Base-Backbone interact. energy: -0.086 local terms energy: -360.241956 where: bonds (distance) C4'-P energy: -60.321 bonds (distance) P-C4' energy: -74.003 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: 48.484 (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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1148.645886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.645886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.306238 (E_RNA) where: Base-Base interactions energy: -835.467 where: short stacking energy: -353.576 Base-Backbone interact. energy: -0.770 local terms energy: -359.069200 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -86.059 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -106.368 Dist. restrs. and SS energy: 46.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1090.199610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.199610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.075486 (E_RNA) where: Base-Base interactions energy: -809.253 where: short stacking energy: -341.190 Base-Backbone interact. energy: -2.636 local terms energy: -320.185839 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -104.329 Dist. restrs. and SS energy: 41.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1427.815727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.815727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.855285 (E_RNA) where: Base-Base interactions energy: -1046.568 where: short stacking energy: -434.991 Base-Backbone interact. energy: -3.530 local terms energy: -430.757434 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -76.591 flat angles C4'-P-C4' energy: -95.880 flat angles P-C4'-P energy: -64.967 tors. eta vs tors. theta energy: -134.096 Dist. restrs. and SS energy: 53.040 (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: 74 Temperature: 0.950000 Total energy: -1388.563009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.563009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.545462 (E_RNA) where: Base-Base interactions energy: -1002.937 where: short stacking energy: -394.756 Base-Backbone interact. energy: 0.473 local terms energy: -433.080862 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -74.844 flat angles C4'-P-C4' energy: -91.921 flat angles P-C4'-P energy: -64.317 tors. eta vs tors. theta energy: -120.368 Dist. restrs. and SS energy: 46.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1353.110667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.110667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.531083 (E_RNA) where: Base-Base interactions energy: -995.260 where: short stacking energy: -409.334 Base-Backbone interact. energy: 1.108 local terms energy: -407.379470 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -89.461 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -124.953 Dist. restrs. and SS energy: 48.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1333.646285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.646285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.669089 (E_RNA) where: Base-Base interactions energy: -978.521 where: short stacking energy: -395.002 Base-Backbone interact. energy: -0.743 local terms energy: -402.405128 where: bonds (distance) C4'-P energy: -70.796 bonds (distance) P-C4' energy: -75.999 flat angles C4'-P-C4' energy: -86.162 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -123.647 Dist. restrs. and SS energy: 48.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1318.134086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.134086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.727139 (E_RNA) where: Base-Base interactions energy: -976.947 where: short stacking energy: -393.726 Base-Backbone interact. energy: -1.768 local terms energy: -388.012249 where: bonds (distance) C4'-P energy: -65.192 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -81.917 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -120.707 Dist. restrs. and SS energy: 48.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1238.134443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.134443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.560035 (E_RNA) where: Base-Base interactions energy: -920.519 where: short stacking energy: -358.507 Base-Backbone interact. energy: -2.408 local terms energy: -356.633415 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -114.389 Dist. restrs. and SS energy: 41.426 (S_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: 74 Temperature: 1.200000 Total energy: -1188.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.447273 (E_RNA) where: Base-Base interactions energy: -881.268 where: short stacking energy: -345.373 Base-Backbone interact. energy: -0.340 local terms energy: -349.839121 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -73.719 flat angles C4'-P-C4' energy: -73.291 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -96.068 Dist. restrs. and SS energy: 42.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1122.057788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.057788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.946343 (E_RNA) where: Base-Base interactions energy: -824.676 where: short stacking energy: -352.248 Base-Backbone interact. energy: -1.326 local terms energy: -339.944093 where: bonds (distance) C4'-P energy: -73.626 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -91.771 Dist. restrs. and SS energy: 43.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1105.395512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.395512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.826016 (E_RNA) where: Base-Base interactions energy: -786.041 where: short stacking energy: -304.605 Base-Backbone interact. energy: -0.788 local terms energy: -355.996564 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -75.615 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -100.823 Dist. restrs. and SS energy: 37.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1092.191487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.191487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.600729 (E_RNA) where: Base-Base interactions energy: -806.268 where: short stacking energy: -321.229 Base-Backbone interact. energy: -1.369 local terms energy: -337.963393 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -99.682 Dist. restrs. and SS energy: 53.409 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1416.879079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.879079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.802989 (E_RNA) where: Base-Base interactions energy: -1023.152 where: short stacking energy: -425.105 Base-Backbone interact. energy: -0.943 local terms energy: -440.707294 where: bonds (distance) C4'-P energy: -80.318 bonds (distance) P-C4' energy: -83.973 flat angles C4'-P-C4' energy: -88.811 flat angles P-C4'-P energy: -60.049 tors. eta vs tors. theta energy: -127.558 Dist. restrs. and SS energy: 47.924 (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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1392.216800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.216800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.447529 (E_RNA) where: Base-Base interactions energy: -998.515 where: short stacking energy: -413.853 Base-Backbone interact. energy: -0.648 local terms energy: -440.283684 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -86.092 flat angles C4'-P-C4' energy: -90.074 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: -126.332 Dist. restrs. and SS energy: 47.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1357.590883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.590883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.698381 (E_RNA) where: Base-Base interactions energy: -979.979 where: short stacking energy: -404.752 Base-Backbone interact. energy: -1.211 local terms energy: -427.508269 where: bonds (distance) C4'-P energy: -79.652 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -127.109 Dist. restrs. and SS energy: 51.107 (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: 75 Temperature: 1.050000 Total energy: -1335.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.618742 (E_RNA) where: Base-Base interactions energy: -972.387 where: short stacking energy: -401.874 Base-Backbone interact. energy: -0.093 local terms energy: -409.138114 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -79.010 flat angles P-C4'-P energy: -56.605 tors. eta vs tors. theta energy: -135.046 Dist. restrs. and SS energy: 46.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1307.247947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.247947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.413415 (E_RNA) where: Base-Base interactions energy: -957.236 where: short stacking energy: -390.928 Base-Backbone interact. energy: -1.083 local terms energy: -394.094440 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -83.999 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -121.430 Dist. restrs. and SS energy: 45.165 (S_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: 75 Temperature: 1.150000 Total energy: -1192.021587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.021587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.043437 (E_RNA) where: Base-Base interactions energy: -872.470 where: short stacking energy: -350.573 Base-Backbone interact. energy: -0.367 local terms energy: -358.206485 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -74.304 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -107.760 Dist. restrs. and SS energy: 39.022 (S_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: 75 Temperature: 1.200000 Total energy: -1215.189952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.189952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.361176 (E_RNA) where: Base-Base interactions energy: -899.569 where: short stacking energy: -381.539 Base-Backbone interact. energy: 1.019 local terms energy: -363.810790 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -72.824 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -120.564 Dist. restrs. and SS energy: 47.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1218.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.985132 (E_RNA) where: Base-Base interactions energy: -883.409 where: short stacking energy: -360.671 Base-Backbone interact. energy: -0.758 local terms energy: -379.818050 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -116.936 Dist. restrs. and SS energy: 45.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1124.334862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.334862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.411790 (E_RNA) where: Base-Base interactions energy: -807.270 where: short stacking energy: -327.655 Base-Backbone interact. energy: 1.628 local terms energy: -363.769363 where: bonds (distance) C4'-P energy: -74.850 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -72.613 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -102.418 Dist. restrs. and SS energy: 45.077 (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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1062.331909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.331909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.081487 (E_RNA) where: Base-Base interactions energy: -773.650 where: short stacking energy: -313.101 Base-Backbone interact. energy: -1.000 local terms energy: -334.431355 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -63.668 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: 46.750 (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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1414.137109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.137109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.232465 (E_RNA) where: Base-Base interactions energy: -1024.174 where: short stacking energy: -409.009 Base-Backbone interact. energy: -2.190 local terms energy: -433.868737 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -72.737 flat angles C4'-P-C4' energy: -92.057 flat angles P-C4'-P energy: -65.182 tors. eta vs tors. theta energy: -126.317 Dist. restrs. and SS energy: 46.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1398.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.922229 (E_RNA) where: Base-Base interactions energy: -1027.435 where: short stacking energy: -411.153 Base-Backbone interact. energy: -1.351 local terms energy: -425.136938 where: bonds (distance) C4'-P energy: -81.831 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -89.788 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -129.862 Dist. restrs. and SS energy: 55.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1363.115594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.115594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.439834 (E_RNA) where: Base-Base interactions energy: -993.247 where: short stacking energy: -393.961 Base-Backbone interact. energy: -2.605 local terms energy: -411.588111 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -82.539 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -125.413 Dist. restrs. and SS energy: 44.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1342.849445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.849445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.816295 (E_RNA) where: Base-Base interactions energy: -972.911 where: short stacking energy: -390.955 Base-Backbone interact. energy: -1.668 local terms energy: -416.237675 where: bonds (distance) C4'-P energy: -75.484 bonds (distance) P-C4' energy: -68.355 flat angles C4'-P-C4' energy: -88.345 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -128.909 Dist. restrs. and SS energy: 47.967 (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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1295.373538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.373538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.465512 (E_RNA) where: Base-Base interactions energy: -943.738 where: short stacking energy: -392.281 Base-Backbone interact. energy: -1.330 local terms energy: -392.397825 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -120.538 Dist. restrs. and SS energy: 42.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1243.034264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.034264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.342061 (E_RNA) where: Base-Base interactions energy: -896.832 where: short stacking energy: -393.076 Base-Backbone interact. energy: 1.824 local terms energy: -392.334337 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -85.523 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -125.655 Dist. restrs. and SS energy: 44.308 (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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1179.543432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.543432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.073209 (E_RNA) where: Base-Base interactions energy: -899.264 where: short stacking energy: -371.442 Base-Backbone interact. energy: 1.468 local terms energy: -332.276714 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -73.931 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -102.863 Dist. restrs. and SS energy: 50.530 (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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1194.450303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.450303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.548048 (E_RNA) where: Base-Base interactions energy: -889.279 where: short stacking energy: -345.790 Base-Backbone interact. energy: 2.035 local terms energy: -350.303589 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -87.631 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -107.360 Dist. restrs. and SS energy: 43.098 (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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1102.042997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.042997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.039213 (E_RNA) where: Base-Base interactions energy: -812.471 where: short stacking energy: -334.213 Base-Backbone interact. energy: -1.514 local terms energy: -330.054429 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -96.121 Dist. restrs. and SS energy: 41.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1074.901166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.888637 (E_RNA) where: Base-Base interactions energy: -799.524 where: short stacking energy: -330.884 Base-Backbone interact. energy: -1.281 local terms energy: -318.083875 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -97.205 Dist. restrs. and SS energy: 43.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1412.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.200922 (E_RNA) where: Base-Base interactions energy: -1037.914 where: short stacking energy: -437.267 Base-Backbone interact. energy: -1.121 local terms energy: -419.165928 where: bonds (distance) C4'-P energy: -72.675 bonds (distance) P-C4' energy: -77.458 flat angles C4'-P-C4' energy: -86.722 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -137.981 Dist. restrs. and SS energy: 46.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1357.365069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.365069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.257333 (E_RNA) where: Base-Base interactions energy: -989.787 where: short stacking energy: -400.831 Base-Backbone interact. energy: -1.969 local terms energy: -411.500632 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -58.990 tors. eta vs tors. theta energy: -122.110 Dist. restrs. and SS energy: 45.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1358.397772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.397772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.764388 (E_RNA) where: Base-Base interactions energy: -991.419 where: short stacking energy: -401.592 Base-Backbone interact. energy: -4.324 local terms energy: -418.021820 where: bonds (distance) C4'-P energy: -78.395 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -90.072 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -128.589 Dist. restrs. and SS energy: 55.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1346.859465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.859465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.915237 (E_RNA) where: Base-Base interactions energy: -966.492 where: short stacking energy: -406.547 Base-Backbone interact. energy: -0.120 local terms energy: -426.303519 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -82.726 flat angles C4'-P-C4' energy: -91.256 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -128.252 Dist. restrs. and SS energy: 46.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1315.953134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.953134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.523153 (E_RNA) where: Base-Base interactions energy: -947.347 where: short stacking energy: -391.443 Base-Backbone interact. energy: -1.705 local terms energy: -413.471139 where: bonds (distance) C4'-P energy: -75.668 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -86.678 flat angles P-C4'-P energy: -59.709 tors. eta vs tors. theta energy: -125.205 Dist. restrs. and SS energy: 46.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1221.529337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.529337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.361977 (E_RNA) where: Base-Base interactions energy: -890.578 where: short stacking energy: -357.704 Base-Backbone interact. energy: 3.729 local terms energy: -380.512579 where: bonds (distance) C4'-P energy: -70.863 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -113.425 Dist. restrs. and SS energy: 45.833 (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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1211.303532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.303532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.491673 (E_RNA) where: Base-Base interactions energy: -897.403 where: short stacking energy: -356.462 Base-Backbone interact. energy: 0.553 local terms energy: -356.641514 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -112.411 Dist. restrs. and SS energy: 42.188 (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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1188.227253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.227253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.817521 (E_RNA) where: Base-Base interactions energy: -892.409 where: short stacking energy: -362.169 Base-Backbone interact. energy: 2.723 local terms energy: -345.131707 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -75.559 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 46.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1097.379726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.379726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.268124 (E_RNA) where: Base-Base interactions energy: -785.285 where: short stacking energy: -307.203 Base-Backbone interact. energy: -1.194 local terms energy: -340.788905 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -100.769 Dist. restrs. and SS energy: 29.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1048.826430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.826430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.287965 (E_RNA) where: Base-Base interactions energy: -783.224 where: short stacking energy: -316.858 Base-Backbone interact. energy: -0.248 local terms energy: -308.815984 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -66.728 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -91.110 Dist. restrs. and SS energy: 43.462 (S_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: 78 Temperature: 0.900000 Total energy: -1437.242497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.242497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.223398 (E_RNA) where: Base-Base interactions energy: -1031.493 where: short stacking energy: -440.953 Base-Backbone interact. energy: 0.195 local terms energy: -454.925426 where: bonds (distance) C4'-P energy: -74.504 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -99.846 flat angles P-C4'-P energy: -69.417 tors. eta vs tors. theta energy: -136.073 Dist. restrs. and SS energy: 48.981 (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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1375.028650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.028650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.567957 (E_RNA) where: Base-Base interactions energy: -992.298 where: short stacking energy: -402.291 Base-Backbone interact. energy: 0.208 local terms energy: -428.478652 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -82.793 flat angles P-C4'-P energy: -58.006 tors. eta vs tors. theta energy: -123.499 Dist. restrs. and SS energy: 45.539 (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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1369.635214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.635214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.853832 (E_RNA) where: Base-Base interactions energy: -1010.594 where: short stacking energy: -420.143 Base-Backbone interact. energy: -0.199 local terms energy: -419.060566 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -76.287 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -118.461 Dist. restrs. and SS energy: 60.219 (S_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: 78 Temperature: 1.050000 Total energy: -1340.800830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.863858 (E_RNA) where: Base-Base interactions energy: -967.122 where: short stacking energy: -400.328 Base-Backbone interact. energy: -2.278 local terms energy: -414.463888 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -76.502 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -59.601 tors. eta vs tors. theta energy: -130.538 Dist. restrs. and SS energy: 43.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1269.767539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.767539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.887659 (E_RNA) where: Base-Base interactions energy: -927.881 where: short stacking energy: -377.469 Base-Backbone interact. energy: -1.653 local terms energy: -389.353685 where: bonds (distance) C4'-P energy: -70.951 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -78.792 flat angles P-C4'-P energy: -60.399 tors. eta vs tors. theta energy: -111.911 Dist. restrs. and SS energy: 49.120 (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: 78 Temperature: 1.150000 Total energy: -1172.438375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.438375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.424255 (E_RNA) where: Base-Base interactions energy: -836.083 where: short stacking energy: -362.548 Base-Backbone interact. energy: -1.438 local terms energy: -369.903695 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -72.169 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -108.485 Dist. restrs. and SS energy: 34.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1200.808773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.808773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.606411 (E_RNA) where: Base-Base interactions energy: -894.640 where: short stacking energy: -372.944 Base-Backbone interact. energy: 0.205 local terms energy: -354.171461 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -80.166 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -112.664 Dist. restrs. and SS energy: 47.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1136.475514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.475514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.414551 (E_RNA) where: Base-Base interactions energy: -830.630 where: short stacking energy: -340.025 Base-Backbone interact. energy: -0.429 local terms energy: -348.355831 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -106.555 Dist. restrs. and SS energy: 42.939 (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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1108.276648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.276648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.032852 (E_RNA) where: Base-Base interactions energy: -819.971 where: short stacking energy: -316.081 Base-Backbone interact. energy: 1.618 local terms energy: -333.680467 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -73.736 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 43.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1057.093338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.093338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.485920 (E_RNA) where: Base-Base interactions energy: -774.184 where: short stacking energy: -314.691 Base-Backbone interact. energy: 0.019 local terms energy: -323.321156 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -86.574 Dist. restrs. and SS energy: 40.393 (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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1407.316169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.316169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.877254 (E_RNA) where: Base-Base interactions energy: -1023.145 where: short stacking energy: -431.100 Base-Backbone interact. energy: -0.198 local terms energy: -429.533989 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -77.887 flat angles C4'-P-C4' energy: -90.397 flat angles P-C4'-P energy: -55.941 tors. eta vs tors. theta energy: -130.924 Dist. restrs. and SS energy: 45.561 (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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1407.451039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.451039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.102690 (E_RNA) where: Base-Base interactions energy: -1029.054 where: short stacking energy: -414.408 Base-Backbone interact. energy: -1.642 local terms energy: -429.406277 where: bonds (distance) C4'-P energy: -82.741 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -58.183 tors. eta vs tors. theta energy: -126.608 Dist. restrs. and SS energy: 52.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1347.994543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.994543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.792598 (E_RNA) where: Base-Base interactions energy: -973.181 where: short stacking energy: -396.805 Base-Backbone interact. energy: 2.118 local terms energy: -421.729944 where: bonds (distance) C4'-P energy: -71.391 bonds (distance) P-C4' energy: -84.802 flat angles C4'-P-C4' energy: -83.881 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -124.423 Dist. restrs. and SS energy: 44.798 (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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1339.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.468304 (E_RNA) where: Base-Base interactions energy: -975.096 where: short stacking energy: -386.699 Base-Backbone interact. energy: -1.295 local terms energy: -412.077373 where: bonds (distance) C4'-P energy: -75.477 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -85.026 flat angles P-C4'-P energy: -54.644 tors. eta vs tors. theta energy: -126.952 Dist. restrs. and SS energy: 48.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1313.605977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.605977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.724915 (E_RNA) where: Base-Base interactions energy: -942.598 where: short stacking energy: -386.419 Base-Backbone interact. energy: -2.382 local terms energy: -414.744832 where: bonds (distance) C4'-P energy: -74.365 bonds (distance) P-C4' energy: -76.119 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -62.811 tors. eta vs tors. theta energy: -122.325 Dist. restrs. and SS energy: 46.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1243.733363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.733363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.001816 (E_RNA) where: Base-Base interactions energy: -910.253 where: short stacking energy: -376.237 Base-Backbone interact. energy: -0.506 local terms energy: -378.243473 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -109.626 Dist. restrs. and SS energy: 45.268 (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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1132.511933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.511933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.737759 (E_RNA) where: Base-Base interactions energy: -805.369 where: short stacking energy: -321.389 Base-Backbone interact. energy: -2.116 local terms energy: -366.253323 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -94.654 Dist. restrs. and SS energy: 41.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1141.323356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.323356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.838921 (E_RNA) where: Base-Base interactions energy: -821.987 where: short stacking energy: -348.619 Base-Backbone interact. energy: -0.268 local terms energy: -364.584046 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -82.501 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -107.382 Dist. restrs. and SS energy: 45.516 (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: 79 Temperature: 1.300000 Total energy: -1126.206500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.206500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.301010 (E_RNA) where: Base-Base interactions energy: -826.064 where: short stacking energy: -343.135 Base-Backbone interact. energy: 3.624 local terms energy: -341.861474 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -82.559 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -99.946 Dist. restrs. and SS energy: 38.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1025.936275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.936275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.763422 (E_RNA) where: Base-Base interactions energy: -768.188 where: short stacking energy: -314.991 Base-Backbone interact. energy: -0.303 local terms energy: -289.271949 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -89.402 Dist. restrs. and SS energy: 31.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1413.693234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.693234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.132376 (E_RNA) where: Base-Base interactions energy: -1024.590 where: short stacking energy: -420.032 Base-Backbone interact. energy: -2.188 local terms energy: -439.354952 where: bonds (distance) C4'-P energy: -82.322 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -93.550 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -131.185 Dist. restrs. and SS energy: 52.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1398.501581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.501581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.728514 (E_RNA) where: Base-Base interactions energy: -1037.682 where: short stacking energy: -427.075 Base-Backbone interact. energy: -0.542 local terms energy: -411.504457 where: bonds (distance) C4'-P energy: -79.417 bonds (distance) P-C4' energy: -73.489 flat angles C4'-P-C4' energy: -87.522 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -129.395 Dist. restrs. and SS energy: 51.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1380.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.127869 (E_RNA) where: Base-Base interactions energy: -1010.726 where: short stacking energy: -412.082 Base-Backbone interact. energy: -2.266 local terms energy: -408.135274 where: bonds (distance) C4'-P energy: -67.710 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -132.498 Dist. restrs. and SS energy: 40.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1307.760890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.760890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.661849 (E_RNA) where: Base-Base interactions energy: -953.898 where: short stacking energy: -395.876 Base-Backbone interact. energy: -1.893 local terms energy: -401.870504 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -128.267 Dist. restrs. and SS energy: 49.901 (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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1276.266778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.266778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.647236 (E_RNA) where: Base-Base interactions energy: -916.531 where: short stacking energy: -383.484 Base-Backbone interact. energy: -1.422 local terms energy: -397.694116 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -77.589 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -120.893 Dist. restrs. and SS energy: 39.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1263.703532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.703532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.741674 (E_RNA) where: Base-Base interactions energy: -928.047 where: short stacking energy: -363.262 Base-Backbone interact. energy: -1.015 local terms energy: -377.680340 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -81.986 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -113.058 Dist. restrs. and SS energy: 43.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1221.301927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.301927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.048046 (E_RNA) where: Base-Base interactions energy: -900.542 where: short stacking energy: -377.697 Base-Backbone interact. energy: -1.367 local terms energy: -368.139152 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -80.162 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -110.747 Dist. restrs. and SS energy: 48.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1110.518779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.518779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.520729 (E_RNA) where: Base-Base interactions energy: -806.360 where: short stacking energy: -334.357 Base-Backbone interact. energy: -0.726 local terms energy: -340.435605 where: bonds (distance) C4'-P energy: -71.977 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -93.358 Dist. restrs. and SS energy: 37.002 (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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1126.453799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.453799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.743777 (E_RNA) where: Base-Base interactions energy: -801.171 where: short stacking energy: -339.409 Base-Backbone interact. energy: -0.644 local terms energy: -366.927889 where: bonds (distance) C4'-P energy: -76.000 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -102.552 Dist. restrs. and SS energy: 42.290 (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: 80 Temperature: 1.350000 Total energy: -1038.001721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.001721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.775016 (E_RNA) where: Base-Base interactions energy: -744.177 where: short stacking energy: -298.087 Base-Backbone interact. energy: -0.439 local terms energy: -325.159050 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -95.272 Dist. restrs. and SS energy: 31.773 (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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1416.389795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.389795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.323569 (E_RNA) where: Base-Base interactions energy: -1017.778 where: short stacking energy: -423.648 Base-Backbone interact. energy: -2.453 local terms energy: -445.092087 where: bonds (distance) C4'-P energy: -76.295 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -90.434 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -136.260 Dist. restrs. and SS energy: 48.934 (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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1387.124051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.124051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.638627 (E_RNA) where: Base-Base interactions energy: -991.431 where: short stacking energy: -410.150 Base-Backbone interact. energy: 0.584 local terms energy: -440.791510 where: bonds (distance) C4'-P energy: -85.544 bonds (distance) P-C4' energy: -83.447 flat angles C4'-P-C4' energy: -86.762 flat angles P-C4'-P energy: -59.589 tors. eta vs tors. theta energy: -125.449 Dist. restrs. and SS energy: 44.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1351.283575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.283575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.340989 (E_RNA) where: Base-Base interactions energy: -990.413 where: short stacking energy: -406.375 Base-Backbone interact. energy: -1.200 local terms energy: -402.728018 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -85.310 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -130.102 Dist. restrs. and SS energy: 43.057 (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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1306.983463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.829133 (E_RNA) where: Base-Base interactions energy: -946.589 where: short stacking energy: -389.725 Base-Backbone interact. energy: -2.020 local terms energy: -402.219871 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -74.141 flat angles C4'-P-C4' energy: -84.623 flat angles P-C4'-P energy: -62.403 tors. eta vs tors. theta energy: -118.523 Dist. restrs. and SS energy: 43.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1290.644065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.644065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.235274 (E_RNA) where: Base-Base interactions energy: -947.999 where: short stacking energy: -381.987 Base-Backbone interact. energy: -3.252 local terms energy: -385.984483 where: bonds (distance) C4'-P energy: -73.026 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -123.205 Dist. restrs. and SS energy: 46.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1265.457263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.457263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.893535 (E_RNA) where: Base-Base interactions energy: -933.625 where: short stacking energy: -391.527 Base-Backbone interact. energy: -1.898 local terms energy: -366.370576 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -119.413 Dist. restrs. and SS energy: 36.436 (S_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: 81 Temperature: 1.200000 Total energy: -1178.963557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.963557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.796210 (E_RNA) where: Base-Base interactions energy: -873.903 where: short stacking energy: -355.031 Base-Backbone interact. energy: -1.127 local terms energy: -355.766405 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -68.445 flat angles C4'-P-C4' energy: -76.389 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -104.340 Dist. restrs. and SS energy: 51.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1129.534259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.534259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.181122 (E_RNA) where: Base-Base interactions energy: -833.879 where: short stacking energy: -340.884 Base-Backbone interact. energy: -3.186 local terms energy: -334.115999 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -108.565 Dist. restrs. and SS energy: 41.647 (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: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1117.352443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.352443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.328118 (E_RNA) where: Base-Base interactions energy: -808.745 where: short stacking energy: -336.324 Base-Backbone interact. energy: -0.837 local terms energy: -347.746118 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -77.547 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -101.881 Dist. restrs. and SS energy: 39.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1042.706362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.706362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.348303 (E_RNA) where: Base-Base interactions energy: -752.665 where: short stacking energy: -309.000 Base-Backbone interact. energy: 0.597 local terms energy: -319.280029 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -95.954 Dist. restrs. and SS energy: 28.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1419.484167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.484167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.534974 (E_RNA) where: Base-Base interactions energy: -1028.424 where: short stacking energy: -408.557 Base-Backbone interact. energy: -1.593 local terms energy: -439.517766 where: bonds (distance) C4'-P energy: -71.929 bonds (distance) P-C4' energy: -78.353 flat angles C4'-P-C4' energy: -90.345 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -130.857 Dist. restrs. and SS energy: 50.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1416.106939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.106939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.543650 (E_RNA) where: Base-Base interactions energy: -1047.761 where: short stacking energy: -433.034 Base-Backbone interact. energy: -0.665 local terms energy: -425.117579 where: bonds (distance) C4'-P energy: -75.540 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -85.893 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -128.747 Dist. restrs. and SS energy: 57.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1389.583873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.583873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.103901 (E_RNA) where: Base-Base interactions energy: -1023.078 where: short stacking energy: -414.822 Base-Backbone interact. energy: -1.963 local terms energy: -409.063046 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -85.137 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -131.698 Dist. restrs. and SS energy: 44.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1321.694133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.694133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.602896 (E_RNA) where: Base-Base interactions energy: -963.627 where: short stacking energy: -390.224 Base-Backbone interact. energy: -0.942 local terms energy: -406.033533 where: bonds (distance) C4'-P energy: -77.509 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -88.926 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -117.108 Dist. restrs. and SS energy: 48.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1274.939251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.939251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.779574 (E_RNA) where: Base-Base interactions energy: -914.156 where: short stacking energy: -386.680 Base-Backbone interact. energy: -2.861 local terms energy: -406.762639 where: bonds (distance) C4'-P energy: -84.918 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -77.938 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -116.759 Dist. restrs. and SS energy: 48.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1263.287614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.287614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.653610 (E_RNA) where: Base-Base interactions energy: -921.595 where: short stacking energy: -378.306 Base-Backbone interact. energy: -2.381 local terms energy: -386.677860 where: bonds (distance) C4'-P energy: -73.486 bonds (distance) P-C4' energy: -74.617 flat angles C4'-P-C4' energy: -72.855 flat angles P-C4'-P energy: -53.605 tors. eta vs tors. theta energy: -112.115 Dist. restrs. and SS energy: 47.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1199.979289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.979289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.404761 (E_RNA) where: Base-Base interactions energy: -885.722 where: short stacking energy: -363.890 Base-Backbone interact. energy: 0.199 local terms energy: -357.882000 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -101.131 Dist. restrs. and SS energy: 43.425 (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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1121.982930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.982930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.363726 (E_RNA) where: Base-Base interactions energy: -827.461 where: short stacking energy: -334.641 Base-Backbone interact. energy: -1.106 local terms energy: -334.797357 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -77.727 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -83.826 Dist. restrs. and SS energy: 41.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1080.041895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.041895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.217725 (E_RNA) where: Base-Base interactions energy: -794.378 where: short stacking energy: -312.548 Base-Backbone interact. energy: -1.003 local terms energy: -320.837124 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -50.065 tors. eta vs tors. theta energy: -89.406 Dist. restrs. and SS energy: 36.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1027.297572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.297572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.213891 (E_RNA) where: Base-Base interactions energy: -751.029 where: short stacking energy: -326.353 Base-Backbone interact. energy: 1.689 local terms energy: -309.874279 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -89.259 Dist. restrs. and SS energy: 31.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1438.402512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.402512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.794592 (E_RNA) where: Base-Base interactions energy: -1027.923 where: short stacking energy: -438.176 Base-Backbone interact. energy: -1.439 local terms energy: -456.432700 where: bonds (distance) C4'-P energy: -77.901 bonds (distance) P-C4' energy: -83.523 flat angles C4'-P-C4' energy: -88.268 flat angles P-C4'-P energy: -69.595 tors. eta vs tors. theta energy: -137.146 Dist. restrs. and SS energy: 47.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1396.815958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.815958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.098214 (E_RNA) where: Base-Base interactions energy: -997.579 where: short stacking energy: -406.999 Base-Backbone interact. energy: -1.581 local terms energy: -439.938965 where: bonds (distance) C4'-P energy: -78.684 bonds (distance) P-C4' energy: -78.728 flat angles C4'-P-C4' energy: -91.015 flat angles P-C4'-P energy: -62.109 tors. eta vs tors. theta energy: -129.403 Dist. restrs. and SS energy: 42.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1381.895450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.895450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.108894 (E_RNA) where: Base-Base interactions energy: -1000.947 where: short stacking energy: -425.978 Base-Backbone interact. energy: -3.943 local terms energy: -429.218752 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -83.919 flat angles C4'-P-C4' energy: -88.198 flat angles P-C4'-P energy: -64.623 tors. eta vs tors. theta energy: -130.766 Dist. restrs. and SS energy: 52.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1298.189382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.189382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.172637 (E_RNA) where: Base-Base interactions energy: -952.720 where: short stacking energy: -396.787 Base-Backbone interact. energy: -2.602 local terms energy: -393.850908 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -89.693 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -111.228 Dist. restrs. and SS energy: 50.983 (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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1287.819220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.819220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.250499 (E_RNA) where: Base-Base interactions energy: -933.389 where: short stacking energy: -383.953 Base-Backbone interact. energy: -2.698 local terms energy: -397.164060 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -74.357 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -59.523 tors. eta vs tors. theta energy: -122.822 Dist. restrs. and SS energy: 45.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1233.377673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.377673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.553796 (E_RNA) where: Base-Base interactions energy: -909.402 where: short stacking energy: -370.608 Base-Backbone interact. energy: 6.570 local terms energy: -374.720868 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -79.539 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -105.747 Dist. restrs. and SS energy: 44.176 (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: 83 Temperature: 1.200000 Total energy: -1199.927630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.927630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.383107 (E_RNA) where: Base-Base interactions energy: -889.248 where: short stacking energy: -350.970 Base-Backbone interact. energy: -1.047 local terms energy: -354.088101 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -75.177 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -114.692 Dist. restrs. and SS energy: 44.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1154.030519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.030519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.475290 (E_RNA) where: Base-Base interactions energy: -857.914 where: short stacking energy: -363.756 Base-Backbone interact. energy: -0.908 local terms energy: -336.653720 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -67.309 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -119.348 Dist. restrs. and SS energy: 41.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1077.984066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.984066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.002945 (E_RNA) where: Base-Base interactions energy: -815.216 where: short stacking energy: -326.235 Base-Backbone interact. energy: 0.030 local terms energy: -313.816659 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -96.024 Dist. restrs. and SS energy: 51.019 (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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1025.543829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.543829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.888211 (E_RNA) where: Base-Base interactions energy: -724.639 where: short stacking energy: -299.771 Base-Backbone interact. energy: -0.560 local terms energy: -327.688700 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -68.754 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -94.852 Dist. restrs. and SS energy: 27.344 (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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1434.582205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.582205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.821119 (E_RNA) where: Base-Base interactions energy: -1039.864 where: short stacking energy: -421.636 Base-Backbone interact. energy: -1.524 local terms energy: -439.433357 where: bonds (distance) C4'-P energy: -81.389 bonds (distance) P-C4' energy: -76.085 flat angles C4'-P-C4' energy: -86.881 flat angles P-C4'-P energy: -63.573 tors. eta vs tors. theta energy: -131.504 Dist. restrs. and SS energy: 46.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1399.973371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.973371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.582945 (E_RNA) where: Base-Base interactions energy: -1015.079 where: short stacking energy: -416.001 Base-Backbone interact. energy: -2.405 local terms energy: -429.098639 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -83.578 flat angles C4'-P-C4' energy: -84.377 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -128.786 Dist. restrs. and SS energy: 46.610 (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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1361.612166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.612166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.054632 (E_RNA) where: Base-Base interactions energy: -994.150 where: short stacking energy: -413.988 Base-Backbone interact. energy: -1.450 local terms energy: -423.454892 where: bonds (distance) C4'-P energy: -73.280 bonds (distance) P-C4' energy: -83.060 flat angles C4'-P-C4' energy: -88.007 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -123.682 Dist. restrs. and SS energy: 57.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1309.815771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.815771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.320458 (E_RNA) where: Base-Base interactions energy: -948.774 where: short stacking energy: -411.235 Base-Backbone interact. energy: -1.010 local terms energy: -405.535918 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -73.903 flat angles C4'-P-C4' energy: -84.420 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -121.373 Dist. restrs. and SS energy: 45.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1318.006381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.006381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.065358 (E_RNA) where: Base-Base interactions energy: -966.860 where: short stacking energy: -387.540 Base-Backbone interact. energy: -0.492 local terms energy: -398.713535 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -86.619 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -126.883 Dist. restrs. and SS energy: 48.059 (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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1244.475410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.475410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.692321 (E_RNA) where: Base-Base interactions energy: -932.706 where: short stacking energy: -375.296 Base-Backbone interact. energy: -2.345 local terms energy: -363.640944 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -79.069 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -116.568 Dist. restrs. and SS energy: 54.217 (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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1218.651025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.651025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.596462 (E_RNA) where: Base-Base interactions energy: -879.714 where: short stacking energy: -363.323 Base-Backbone interact. energy: -0.204 local terms energy: -384.678810 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -80.436 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -105.575 Dist. restrs. and SS energy: 45.945 (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: 84 Temperature: 1.250000 Total energy: -1173.632538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.399264 (E_RNA) where: Base-Base interactions energy: -842.671 where: short stacking energy: -352.883 Base-Backbone interact. energy: -2.690 local terms energy: -368.038195 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -74.013 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -111.799 Dist. restrs. and SS energy: 39.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1128.674284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.674284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.270948 (E_RNA) where: Base-Base interactions energy: -843.456 where: short stacking energy: -355.474 Base-Backbone interact. energy: -3.290 local terms energy: -334.525226 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -101.806 Dist. restrs. and SS energy: 52.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1050.082140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.082140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.827075 (E_RNA) where: Base-Base interactions energy: -761.664 where: short stacking energy: -320.692 Base-Backbone interact. energy: -1.668 local terms energy: -331.495757 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -90.572 Dist. restrs. and SS energy: 44.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1445.387506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.387506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.876659 (E_RNA) where: Base-Base interactions energy: -1048.212 where: short stacking energy: -439.621 Base-Backbone interact. energy: -2.706 local terms energy: -436.958366 where: bonds (distance) C4'-P energy: -82.964 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -134.579 Dist. restrs. and SS energy: 42.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1389.833535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.833535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.834343 (E_RNA) where: Base-Base interactions energy: -1025.947 where: short stacking energy: -413.251 Base-Backbone interact. energy: -1.827 local terms energy: -416.060482 where: bonds (distance) C4'-P energy: -64.791 bonds (distance) P-C4' energy: -78.811 flat angles C4'-P-C4' energy: -83.991 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -128.677 Dist. restrs. and SS energy: 54.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1359.499715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.499715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.012930 (E_RNA) where: Base-Base interactions energy: -994.848 where: short stacking energy: -394.408 Base-Backbone interact. energy: -0.037 local terms energy: -411.128208 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -80.130 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -122.625 Dist. restrs. and SS energy: 46.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1292.140160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.140160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.162918 (E_RNA) where: Base-Base interactions energy: -941.798 where: short stacking energy: -387.395 Base-Backbone interact. energy: -1.149 local terms energy: -396.215866 where: bonds (distance) C4'-P energy: -67.794 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -82.730 flat angles P-C4'-P energy: -62.019 tors. eta vs tors. theta energy: -122.108 Dist. restrs. and SS energy: 47.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1278.840206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.840206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.947687 (E_RNA) where: Base-Base interactions energy: -939.881 where: short stacking energy: -371.121 Base-Backbone interact. energy: -1.139 local terms energy: -384.927656 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -82.809 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -121.826 Dist. restrs. and SS energy: 47.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1298.641046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.641046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.658813 (E_RNA) where: Base-Base interactions energy: -949.352 where: short stacking energy: -392.986 Base-Backbone interact. energy: -0.876 local terms energy: -396.431132 where: bonds (distance) C4'-P energy: -67.760 bonds (distance) P-C4' energy: -71.598 flat angles C4'-P-C4' energy: -88.915 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -119.726 Dist. restrs. and SS energy: 48.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1194.671710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.671710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.387581 (E_RNA) where: Base-Base interactions energy: -895.485 where: short stacking energy: -359.993 Base-Backbone interact. energy: -1.219 local terms energy: -339.683269 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -79.203 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -110.686 Dist. restrs. and SS energy: 41.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1125.968080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.968080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.701642 (E_RNA) where: Base-Base interactions energy: -832.647 where: short stacking energy: -326.368 Base-Backbone interact. energy: -1.324 local terms energy: -322.730641 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -77.826 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -90.720 Dist. restrs. and SS energy: 30.734 (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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1111.213078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.213078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.587579 (E_RNA) where: Base-Base interactions energy: -805.280 where: short stacking energy: -328.252 Base-Backbone interact. energy: -0.596 local terms energy: -341.712009 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -98.480 Dist. restrs. and SS energy: 36.375 (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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -967.545645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.545645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.098421 (E_RNA) where: Base-Base interactions energy: -655.089 where: short stacking energy: -267.307 Base-Backbone interact. energy: -3.581 local terms energy: -337.427709 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: 28.553 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1429.747750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.747750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.024944 (E_RNA) where: Base-Base interactions energy: -1036.106 where: short stacking energy: -428.708 Base-Backbone interact. energy: -2.542 local terms energy: -436.376654 where: bonds (distance) C4'-P energy: -77.366 bonds (distance) P-C4' energy: -81.478 flat angles C4'-P-C4' energy: -86.625 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -133.463 Dist. restrs. and SS energy: 45.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1399.031070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.031070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.067785 (E_RNA) where: Base-Base interactions energy: -1020.981 where: short stacking energy: -420.327 Base-Backbone interact. energy: -1.211 local terms energy: -427.875952 where: bonds (distance) C4'-P energy: -81.370 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -87.731 flat angles P-C4'-P energy: -63.079 tors. eta vs tors. theta energy: -128.519 Dist. restrs. and SS energy: 51.037 (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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1386.142490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.142490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.319796 (E_RNA) where: Base-Base interactions energy: -999.885 where: short stacking energy: -429.097 Base-Backbone interact. energy: 0.117 local terms energy: -431.552334 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -80.226 flat angles C4'-P-C4' energy: -85.978 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -133.361 Dist. restrs. and SS energy: 45.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1303.720034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.720034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.229361 (E_RNA) where: Base-Base interactions energy: -950.721 where: short stacking energy: -381.694 Base-Backbone interact. energy: 2.419 local terms energy: -400.927426 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -85.890 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -122.792 Dist. restrs. and SS energy: 45.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1311.377452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.377452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.256773 (E_RNA) where: Base-Base interactions energy: -936.850 where: short stacking energy: -393.368 Base-Backbone interact. energy: -0.297 local terms energy: -416.109920 where: bonds (distance) C4'-P energy: -82.154 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -57.606 tors. eta vs tors. theta energy: -120.648 Dist. restrs. and SS energy: 41.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1259.397230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.397230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.451029 (E_RNA) where: Base-Base interactions energy: -934.799 where: short stacking energy: -389.475 Base-Backbone interact. energy: -1.725 local terms energy: -370.927729 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -67.070 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -115.080 Dist. restrs. and SS energy: 48.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1183.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.202840 (E_RNA) where: Base-Base interactions energy: -868.906 where: short stacking energy: -336.056 Base-Backbone interact. energy: -0.308 local terms energy: -361.988783 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -105.835 Dist. restrs. and SS energy: 48.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1128.291889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.291889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.510240 (E_RNA) where: Base-Base interactions energy: -815.299 where: short stacking energy: -327.894 Base-Backbone interact. energy: -1.147 local terms energy: -347.063859 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 35.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1080.810395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.810395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.026532 (E_RNA) where: Base-Base interactions energy: -780.423 where: short stacking energy: -308.963 Base-Backbone interact. energy: -0.147 local terms energy: -350.456511 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -98.707 Dist. restrs. and SS energy: 50.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -985.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.119149 (E_RNA) where: Base-Base interactions energy: -731.732 where: short stacking energy: -296.068 Base-Backbone interact. energy: -1.688 local terms energy: -291.698264 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: 39.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1428.686917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.686917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.215033 (E_RNA) where: Base-Base interactions energy: -1033.818 where: short stacking energy: -436.622 Base-Backbone interact. energy: -1.348 local terms energy: -439.048984 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -83.545 flat angles C4'-P-C4' energy: -91.190 flat angles P-C4'-P energy: -65.195 tors. eta vs tors. theta energy: -135.361 Dist. restrs. and SS energy: 45.528 (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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1396.026124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.026124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.690576 (E_RNA) where: Base-Base interactions energy: -1013.427 where: short stacking energy: -423.854 Base-Backbone interact. energy: -0.214 local terms energy: -427.050287 where: bonds (distance) C4'-P energy: -71.725 bonds (distance) P-C4' energy: -81.008 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -135.336 Dist. restrs. and SS energy: 44.664 (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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1393.004113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.004113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.203991 (E_RNA) where: Base-Base interactions energy: -1015.541 where: short stacking energy: -431.106 Base-Backbone interact. energy: -0.407 local terms energy: -433.255586 where: bonds (distance) C4'-P energy: -72.321 bonds (distance) P-C4' energy: -78.711 flat angles C4'-P-C4' energy: -91.411 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -129.978 Dist. restrs. and SS energy: 56.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1369.256648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.256648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.263604 (E_RNA) where: Base-Base interactions energy: -1004.693 where: short stacking energy: -412.184 Base-Backbone interact. energy: 0.135 local terms energy: -408.705134 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -71.531 flat angles C4'-P-C4' energy: -84.833 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -126.150 Dist. restrs. and SS energy: 44.007 (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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1276.408574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.408574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.423942 (E_RNA) where: Base-Base interactions energy: -936.532 where: short stacking energy: -374.460 Base-Backbone interact. energy: 0.933 local terms energy: -383.825101 where: bonds (distance) C4'-P energy: -59.879 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -85.200 flat angles P-C4'-P energy: -61.553 tors. eta vs tors. theta energy: -112.199 Dist. restrs. and SS energy: 43.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1238.177259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.177259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.510606 (E_RNA) where: Base-Base interactions energy: -894.845 where: short stacking energy: -365.173 Base-Backbone interact. energy: -0.815 local terms energy: -381.849947 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -74.872 flat angles P-C4'-P energy: -61.293 tors. eta vs tors. theta energy: -114.735 Dist. restrs. and SS energy: 39.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1221.102226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.102226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.485410 (E_RNA) where: Base-Base interactions energy: -874.460 where: short stacking energy: -360.804 Base-Backbone interact. energy: -4.080 local terms energy: -388.944963 where: bonds (distance) C4'-P energy: -71.282 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -75.638 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -111.545 Dist. restrs. and SS energy: 46.383 (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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1129.735541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.735541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.544853 (E_RNA) where: Base-Base interactions energy: -858.687 where: short stacking energy: -347.120 Base-Backbone interact. energy: -0.226 local terms energy: -318.631424 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -74.639 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -96.350 Dist. restrs. and SS energy: 47.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1054.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.759189 (E_RNA) where: Base-Base interactions energy: -776.612 where: short stacking energy: -305.833 Base-Backbone interact. energy: -2.236 local terms energy: -319.911088 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -87.140 Dist. restrs. and SS energy: 44.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1012.416589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.416589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.118949 (E_RNA) where: Base-Base interactions energy: -708.662 where: short stacking energy: -294.869 Base-Backbone interact. energy: 4.280 local terms energy: -338.736407 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -93.102 Dist. restrs. and SS energy: 30.702 (S_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: -1430.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.064632 (E_RNA) where: Base-Base interactions energy: -1048.994 where: short stacking energy: -439.299 Base-Backbone interact. energy: -1.493 local terms energy: -429.577463 where: bonds (distance) C4'-P energy: -76.158 bonds (distance) P-C4' energy: -69.288 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -70.801 tors. eta vs tors. theta energy: -136.875 Dist. restrs. and SS energy: 49.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1389.152815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.152815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.662469 (E_RNA) where: Base-Base interactions energy: -1003.153 where: short stacking energy: -427.503 Base-Backbone interact. energy: -1.100 local terms energy: -428.409320 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -97.555 flat angles P-C4'-P energy: -53.469 tors. eta vs tors. theta energy: -131.634 Dist. restrs. and SS energy: 43.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1363.618326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.618326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.457101 (E_RNA) where: Base-Base interactions energy: -1014.877 where: short stacking energy: -423.453 Base-Backbone interact. energy: -3.434 local terms energy: -401.145638 where: bonds (distance) C4'-P energy: -68.747 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -60.330 tors. eta vs tors. theta energy: -125.516 Dist. restrs. and SS energy: 55.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1350.764242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.764242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.011103 (E_RNA) where: Base-Base interactions energy: -972.379 where: short stacking energy: -416.680 Base-Backbone interact. energy: -3.437 local terms energy: -417.194336 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -71.771 flat angles C4'-P-C4' energy: -84.869 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -133.545 Dist. restrs. and SS energy: 42.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1253.964470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.964470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.667307 (E_RNA) where: Base-Base interactions energy: -905.057 where: short stacking energy: -365.557 Base-Backbone interact. energy: 2.105 local terms energy: -394.714814 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -110.596 Dist. restrs. and SS energy: 43.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1263.224822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.224822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.283898 (E_RNA) where: Base-Base interactions energy: -924.795 where: short stacking energy: -392.649 Base-Backbone interact. energy: -2.608 local terms energy: -382.881141 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -122.310 Dist. restrs. and SS energy: 47.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1235.846613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.846613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.933085 (E_RNA) where: Base-Base interactions energy: -887.040 where: short stacking energy: -357.305 Base-Backbone interact. energy: -1.753 local terms energy: -393.140831 where: bonds (distance) C4'-P energy: -68.793 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -114.588 Dist. restrs. and SS energy: 46.086 (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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1198.123600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.123600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.299329 (E_RNA) where: Base-Base interactions energy: -873.619 where: short stacking energy: -366.025 Base-Backbone interact. energy: -0.284 local terms energy: -372.396572 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -76.676 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -111.788 Dist. restrs. and SS energy: 48.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1069.309030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.309030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.698665 (E_RNA) where: Base-Base interactions energy: -778.737 where: short stacking energy: -316.236 Base-Backbone interact. energy: 3.526 local terms energy: -327.487262 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -87.874 Dist. restrs. and SS energy: 33.390 (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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1031.091630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.091630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.514283 (E_RNA) where: Base-Base interactions energy: -775.970 where: short stacking energy: -310.929 Base-Backbone interact. energy: 0.130 local terms energy: -302.673878 where: bonds (distance) C4'-P energy: -62.282 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -72.319 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: 47.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1413.037466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.037466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.512588 (E_RNA) where: Base-Base interactions energy: -1029.566 where: short stacking energy: -417.688 Base-Backbone interact. energy: -1.763 local terms energy: -430.183723 where: bonds (distance) C4'-P energy: -70.829 bonds (distance) P-C4' energy: -78.675 flat angles C4'-P-C4' energy: -86.518 flat angles P-C4'-P energy: -64.420 tors. eta vs tors. theta energy: -129.742 Dist. restrs. and SS energy: 48.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1387.250609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.250609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.217214 (E_RNA) where: Base-Base interactions energy: -1012.630 where: short stacking energy: -423.798 Base-Backbone interact. energy: -0.272 local terms energy: -423.315368 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -83.575 flat angles C4'-P-C4' energy: -86.270 flat angles P-C4'-P energy: -59.694 tors. eta vs tors. theta energy: -133.022 Dist. restrs. and SS energy: 48.967 (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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1357.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.860007 (E_RNA) where: Base-Base interactions energy: -988.492 where: short stacking energy: -401.946 Base-Backbone interact. energy: -0.660 local terms energy: -427.707709 where: bonds (distance) C4'-P energy: -73.797 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -86.592 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -129.611 Dist. restrs. and SS energy: 58.864 (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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1355.210561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.210561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.843591 (E_RNA) where: Base-Base interactions energy: -994.452 where: short stacking energy: -398.340 Base-Backbone interact. energy: -2.325 local terms energy: -398.066634 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -91.058 flat angles P-C4'-P energy: -57.257 tors. eta vs tors. theta energy: -120.772 Dist. restrs. and SS energy: 39.633 (S_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: 89 Temperature: 1.100000 Total energy: -1254.789684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.789684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.719716 (E_RNA) where: Base-Base interactions energy: -924.777 where: short stacking energy: -377.900 Base-Backbone interact. energy: -2.307 local terms energy: -374.635727 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -113.312 Dist. restrs. and SS energy: 46.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1283.344610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.344610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.725251 (E_RNA) where: Base-Base interactions energy: -943.559 where: short stacking energy: -395.950 Base-Backbone interact. energy: -0.858 local terms energy: -387.308020 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -82.618 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -122.754 Dist. restrs. and SS energy: 48.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1215.076172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.076172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.797814 (E_RNA) where: Base-Base interactions energy: -889.349 where: short stacking energy: -360.696 Base-Backbone interact. energy: -0.909 local terms energy: -366.539890 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -117.695 Dist. restrs. and SS energy: 41.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1170.199807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.199807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.987845 (E_RNA) where: Base-Base interactions energy: -860.604 where: short stacking energy: -336.980 Base-Backbone interact. energy: -0.815 local terms energy: -351.568996 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -78.075 flat angles P-C4'-P energy: -50.274 tors. eta vs tors. theta energy: -100.798 Dist. restrs. and SS energy: 42.788 (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: 89 Temperature: 1.300000 Total energy: -1096.162576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.162576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.028372 (E_RNA) where: Base-Base interactions energy: -792.804 where: short stacking energy: -317.915 Base-Backbone interact. energy: -0.534 local terms energy: -338.690164 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -92.009 Dist. restrs. and SS energy: 35.866 (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: 89 Temperature: 1.350000 Total energy: -1084.288339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.288339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.938913 (E_RNA) where: Base-Base interactions energy: -783.489 where: short stacking energy: -305.775 Base-Backbone interact. energy: 3.295 local terms energy: -340.745447 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -101.797 Dist. restrs. and SS energy: 36.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1430.072059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.072059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.783778 (E_RNA) where: Base-Base interactions energy: -1034.916 where: short stacking energy: -437.665 Base-Backbone interact. energy: -2.135 local terms energy: -436.733361 where: bonds (distance) C4'-P energy: -78.164 bonds (distance) P-C4' energy: -80.081 flat angles C4'-P-C4' energy: -89.546 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -134.655 Dist. restrs. and SS energy: 43.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1391.600572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.600572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.435079 (E_RNA) where: Base-Base interactions energy: -1007.584 where: short stacking energy: -411.135 Base-Backbone interact. energy: -2.291 local terms energy: -422.560275 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -85.174 flat angles C4'-P-C4' energy: -84.899 flat angles P-C4'-P energy: -59.259 tors. eta vs tors. theta energy: -130.344 Dist. restrs. and SS energy: 40.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1350.614424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.614424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.421039 (E_RNA) where: Base-Base interactions energy: -978.670 where: short stacking energy: -406.491 Base-Backbone interact. energy: -0.974 local terms energy: -423.777700 where: bonds (distance) C4'-P energy: -77.545 bonds (distance) P-C4' energy: -81.257 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -61.645 tors. eta vs tors. theta energy: -118.741 Dist. restrs. and SS energy: 52.807 (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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1329.287206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.287206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.263850 (E_RNA) where: Base-Base interactions energy: -957.233 where: short stacking energy: -402.537 Base-Backbone interact. energy: -1.772 local terms energy: -417.259118 where: bonds (distance) C4'-P energy: -77.468 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -91.023 flat angles P-C4'-P energy: -61.610 tors. eta vs tors. theta energy: -120.905 Dist. restrs. and SS energy: 46.977 (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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1291.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.081601 (E_RNA) where: Base-Base interactions energy: -962.069 where: short stacking energy: -385.406 Base-Backbone interact. energy: -1.105 local terms energy: -375.907398 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -69.450 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -117.335 Dist. restrs. and SS energy: 47.786 (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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1264.806413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.806413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.858199 (E_RNA) where: Base-Base interactions energy: -921.011 where: short stacking energy: -382.417 Base-Backbone interact. energy: -1.617 local terms energy: -393.229693 where: bonds (distance) C4'-P energy: -75.285 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -64.566 tors. eta vs tors. theta energy: -117.877 Dist. restrs. and SS energy: 51.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1161.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.680181 (E_RNA) where: Base-Base interactions energy: -852.635 where: short stacking energy: -359.608 Base-Backbone interact. energy: 0.124 local terms energy: -351.168663 where: bonds (distance) C4'-P energy: -73.697 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -80.968 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -101.032 Dist. restrs. and SS energy: 42.224 (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: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1186.748446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.748446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.390797 (E_RNA) where: Base-Base interactions energy: -878.726 where: short stacking energy: -345.645 Base-Backbone interact. energy: -1.178 local terms energy: -352.487390 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -108.531 Dist. restrs. and SS energy: 45.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1116.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.053491 (E_RNA) where: Base-Base interactions energy: -809.379 where: short stacking energy: -330.220 Base-Backbone interact. energy: -0.718 local terms energy: -335.957125 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -91.812 Dist. restrs. and SS energy: 29.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1072.191647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.191647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.058947 (E_RNA) where: Base-Base interactions energy: -769.793 where: short stacking energy: -324.092 Base-Backbone interact. energy: -0.125 local terms energy: -342.140027 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -99.580 Dist. restrs. and SS energy: 39.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1433.114575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.114575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.378787 (E_RNA) where: Base-Base interactions energy: -1021.003 where: short stacking energy: -436.158 Base-Backbone interact. energy: -2.325 local terms energy: -459.050756 where: bonds (distance) C4'-P energy: -83.539 bonds (distance) P-C4' energy: -87.490 flat angles C4'-P-C4' energy: -89.413 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -132.965 Dist. restrs. and SS energy: 49.264 (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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1387.776310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.776310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.186495 (E_RNA) where: Base-Base interactions energy: -1014.953 where: short stacking energy: -419.362 Base-Backbone interact. energy: -1.877 local terms energy: -426.356454 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -87.407 flat angles C4'-P-C4' energy: -90.349 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -122.887 Dist. restrs. and SS energy: 55.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1339.534524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.534524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.309730 (E_RNA) where: Base-Base interactions energy: -991.201 where: short stacking energy: -407.120 Base-Backbone interact. energy: 2.335 local terms energy: -401.443553 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -87.070 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -115.038 Dist. restrs. and SS energy: 50.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1336.515438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.515438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.055654 (E_RNA) where: Base-Base interactions energy: -966.272 where: short stacking energy: -396.146 Base-Backbone interact. energy: -1.694 local terms energy: -408.089574 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -69.166 flat angles C4'-P-C4' energy: -89.779 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -123.841 Dist. restrs. and SS energy: 39.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1282.492784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.492784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.161750 (E_RNA) where: Base-Base interactions energy: -956.960 where: short stacking energy: -382.199 Base-Backbone interact. energy: 0.374 local terms energy: -372.576490 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -83.268 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -114.151 Dist. restrs. and SS energy: 46.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1251.636877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.636877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.111016 (E_RNA) where: Base-Base interactions energy: -905.047 where: short stacking energy: -373.414 Base-Backbone interact. energy: 0.591 local terms energy: -395.655525 where: bonds (distance) C4'-P energy: -78.959 bonds (distance) P-C4' energy: -67.955 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -114.324 Dist. restrs. and SS energy: 48.474 (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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1171.332554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.332554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.140827 (E_RNA) where: Base-Base interactions energy: -851.376 where: short stacking energy: -375.017 Base-Backbone interact. energy: -0.859 local terms energy: -368.906490 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -79.529 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -115.446 Dist. restrs. and SS energy: 49.808 (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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1159.596214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.596214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.889894 (E_RNA) where: Base-Base interactions energy: -850.484 where: short stacking energy: -346.641 Base-Backbone interact. energy: -0.476 local terms energy: -354.930344 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -73.270 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -106.013 Dist. restrs. and SS energy: 46.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1106.457022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.457022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.486206 (E_RNA) where: Base-Base interactions energy: -810.382 where: short stacking energy: -329.223 Base-Backbone interact. energy: 0.391 local terms energy: -330.494546 where: bonds (distance) C4'-P energy: -69.280 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -82.567 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -87.532 Dist. restrs. and SS energy: 34.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1094.693639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.693639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.611747 (E_RNA) where: Base-Base interactions energy: -821.617 where: short stacking energy: -328.849 Base-Backbone interact. energy: 7.972 local terms energy: -326.966312 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -93.493 Dist. restrs. and SS energy: 45.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1417.420656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.420656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.368062 (E_RNA) where: Base-Base interactions energy: -1017.927 where: short stacking energy: -422.575 Base-Backbone interact. energy: -1.911 local terms energy: -443.530363 where: bonds (distance) C4'-P energy: -73.760 bonds (distance) P-C4' energy: -79.834 flat angles C4'-P-C4' energy: -89.406 flat angles P-C4'-P energy: -65.354 tors. eta vs tors. theta energy: -135.177 Dist. restrs. and SS energy: 45.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1386.823856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.823856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.944119 (E_RNA) where: Base-Base interactions energy: -1024.915 where: short stacking energy: -418.499 Base-Backbone interact. energy: -0.737 local terms energy: -405.292705 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -71.288 flat angles C4'-P-C4' energy: -88.357 flat angles P-C4'-P energy: -50.167 tors. eta vs tors. theta energy: -131.911 Dist. restrs. and SS energy: 44.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1372.976609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.976609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.208543 (E_RNA) where: Base-Base interactions energy: -995.265 where: short stacking energy: -409.168 Base-Backbone interact. energy: -1.945 local terms energy: -420.998417 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -83.830 flat angles P-C4'-P energy: -66.088 tors. eta vs tors. theta energy: -135.740 Dist. restrs. and SS energy: 45.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1339.380465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.380465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.805890 (E_RNA) where: Base-Base interactions energy: -965.753 where: short stacking energy: -391.329 Base-Backbone interact. energy: -2.779 local terms energy: -426.274430 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -80.387 flat angles C4'-P-C4' energy: -89.263 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -120.123 Dist. restrs. and SS energy: 55.425 (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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1278.764210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.764210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.205022 (E_RNA) where: Base-Base interactions energy: -943.766 where: short stacking energy: -390.860 Base-Backbone interact. energy: -1.043 local terms energy: -378.395753 where: bonds (distance) C4'-P energy: -68.587 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -115.602 Dist. restrs. and SS energy: 44.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1227.785038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.785038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.640889 (E_RNA) where: Base-Base interactions energy: -878.243 where: short stacking energy: -356.971 Base-Backbone interact. energy: 3.885 local terms energy: -402.283082 where: bonds (distance) C4'-P energy: -81.004 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -86.437 flat angles P-C4'-P energy: -53.031 tors. eta vs tors. theta energy: -112.111 Dist. restrs. and SS energy: 48.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1177.286562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.505288 (E_RNA) where: Base-Base interactions energy: -852.079 where: short stacking energy: -339.321 Base-Backbone interact. energy: 0.192 local terms energy: -369.617978 where: bonds (distance) C4'-P energy: -68.118 bonds (distance) P-C4' energy: -71.307 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -106.959 Dist. restrs. and SS energy: 44.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1193.345410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.345410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.767812 (E_RNA) where: Base-Base interactions energy: -906.405 where: short stacking energy: -367.563 Base-Backbone interact. energy: 1.502 local terms energy: -337.864307 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -49.621 tors. eta vs tors. theta energy: -106.065 Dist. restrs. and SS energy: 49.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1142.472158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.472158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.441277 (E_RNA) where: Base-Base interactions energy: -824.054 where: short stacking energy: -346.390 Base-Backbone interact. energy: -0.307 local terms energy: -355.080018 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -102.796 Dist. restrs. and SS energy: 36.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1106.768754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.768754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.424881 (E_RNA) where: Base-Base interactions energy: -813.023 where: short stacking energy: -316.727 Base-Backbone interact. energy: -1.353 local terms energy: -336.048847 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -98.048 Dist. restrs. and SS energy: 43.656 (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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1418.578372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.578372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.571487 (E_RNA) where: Base-Base interactions energy: -1019.106 where: short stacking energy: -424.560 Base-Backbone interact. energy: -1.161 local terms energy: -444.304209 where: bonds (distance) C4'-P energy: -78.573 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -88.297 flat angles P-C4'-P energy: -65.632 tors. eta vs tors. theta energy: -136.404 Dist. restrs. and SS energy: 45.993 (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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1393.247228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.247228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.636558 (E_RNA) where: Base-Base interactions energy: -1014.047 where: short stacking energy: -435.208 Base-Backbone interact. energy: -1.347 local terms energy: -423.243348 where: bonds (distance) C4'-P energy: -77.212 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -87.780 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -135.354 Dist. restrs. and SS energy: 45.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1372.199814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.199814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.081506 (E_RNA) where: Base-Base interactions energy: -1007.153 where: short stacking energy: -391.017 Base-Backbone interact. energy: -3.966 local terms energy: -406.962398 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -92.272 flat angles P-C4'-P energy: -67.106 tors. eta vs tors. theta energy: -121.645 Dist. restrs. and SS energy: 45.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1344.256900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.256900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.732284 (E_RNA) where: Base-Base interactions energy: -972.172 where: short stacking energy: -400.591 Base-Backbone interact. energy: -2.615 local terms energy: -420.945323 where: bonds (distance) C4'-P energy: -72.640 bonds (distance) P-C4' energy: -70.737 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -60.350 tors. eta vs tors. theta energy: -127.285 Dist. restrs. and SS energy: 51.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1303.245475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.245475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.002727 (E_RNA) where: Base-Base interactions energy: -959.416 where: short stacking energy: -403.817 Base-Backbone interact. energy: 0.596 local terms energy: -395.182974 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -68.700 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -123.944 Dist. restrs. and SS energy: 50.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1226.135421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.135421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.097575 (E_RNA) where: Base-Base interactions energy: -901.394 where: short stacking energy: -380.100 Base-Backbone interact. energy: -1.506 local terms energy: -370.197678 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -112.581 Dist. restrs. and SS energy: 46.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1161.089076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.089076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.108216 (E_RNA) where: Base-Base interactions energy: -846.500 where: short stacking energy: -322.241 Base-Backbone interact. energy: 2.108 local terms energy: -360.715985 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -93.938 Dist. restrs. and SS energy: 44.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1206.139437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.139437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.598382 (E_RNA) where: Base-Base interactions energy: -871.392 where: short stacking energy: -356.775 Base-Backbone interact. energy: -2.097 local terms energy: -374.109269 where: bonds (distance) C4'-P energy: -64.661 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -119.531 Dist. restrs. and SS energy: 41.459 (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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1160.949219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.949219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.344568 (E_RNA) where: Base-Base interactions energy: -830.520 where: short stacking energy: -355.853 Base-Backbone interact. energy: -1.061 local terms energy: -371.763952 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -78.716 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -113.081 Dist. restrs. and SS energy: 42.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1060.663893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.663893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.129879 (E_RNA) where: Base-Base interactions energy: -760.199 where: short stacking energy: -292.249 Base-Backbone interact. energy: -1.157 local terms energy: -332.773335 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -72.434 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -90.989 Dist. restrs. and SS energy: 33.466 (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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1434.506737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.506737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.956993 (E_RNA) where: Base-Base interactions energy: -1042.994 where: short stacking energy: -430.269 Base-Backbone interact. energy: -3.338 local terms energy: -432.625034 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -80.707 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -66.332 tors. eta vs tors. theta energy: -133.427 Dist. restrs. and SS energy: 44.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1403.647654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.647654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.530558 (E_RNA) where: Base-Base interactions energy: -1011.511 where: short stacking energy: -430.465 Base-Backbone interact. energy: -1.455 local terms energy: -435.564028 where: bonds (distance) C4'-P energy: -73.166 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -97.299 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -139.687 Dist. restrs. and SS energy: 44.883 (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: 94 Temperature: 1.000000 Total energy: -1388.984722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.984722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.022769 (E_RNA) where: Base-Base interactions energy: -1021.993 where: short stacking energy: -420.294 Base-Backbone interact. energy: -3.049 local terms energy: -410.980832 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -79.805 flat angles C4'-P-C4' energy: -88.202 flat angles P-C4'-P energy: -52.827 tors. eta vs tors. theta energy: -130.214 Dist. restrs. and SS energy: 47.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1339.024726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.024726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.613702 (E_RNA) where: Base-Base interactions energy: -967.978 where: short stacking energy: -385.107 Base-Backbone interact. energy: 0.797 local terms energy: -419.433022 where: bonds (distance) C4'-P energy: -73.011 bonds (distance) P-C4' energy: -86.472 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -119.429 Dist. restrs. and SS energy: 47.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1309.764246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.764246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.955182 (E_RNA) where: Base-Base interactions energy: -960.654 where: short stacking energy: -393.272 Base-Backbone interact. energy: -2.051 local terms energy: -394.249730 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -85.778 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -125.320 Dist. restrs. and SS energy: 47.191 (S_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: 94 Temperature: 1.150000 Total energy: -1232.975214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.975214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.024652 (E_RNA) where: Base-Base interactions energy: -914.983 where: short stacking energy: -366.471 Base-Backbone interact. energy: -0.893 local terms energy: -364.148152 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -82.908 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -107.875 Dist. restrs. and SS energy: 47.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1204.080321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.080321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.297915 (E_RNA) where: Base-Base interactions energy: -876.352 where: short stacking energy: -363.300 Base-Backbone interact. energy: -0.663 local terms energy: -374.283145 where: bonds (distance) C4'-P energy: -69.553 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -110.025 Dist. restrs. and SS energy: 47.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1146.481934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.481934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.481898 (E_RNA) where: Base-Base interactions energy: -844.370 where: short stacking energy: -339.624 Base-Backbone interact. energy: 1.030 local terms energy: -349.141340 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: 46.000 (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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1086.165422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.165422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.165591 (E_RNA) where: Base-Base interactions energy: -818.666 where: short stacking energy: -338.536 Base-Backbone interact. energy: -2.739 local terms energy: -307.760654 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -96.076 Dist. restrs. and SS energy: 43.000 (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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1108.159905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.159905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.307004 (E_RNA) where: Base-Base interactions energy: -817.268 where: short stacking energy: -332.137 Base-Backbone interact. energy: -1.617 local terms energy: -340.421643 where: bonds (distance) C4'-P energy: -75.583 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -95.911 Dist. restrs. and SS energy: 51.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1420.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.483415 (E_RNA) where: Base-Base interactions energy: -1031.152 where: short stacking energy: -422.935 Base-Backbone interact. energy: -0.792 local terms energy: -432.539361 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -78.506 flat angles C4'-P-C4' energy: -87.630 flat angles P-C4'-P energy: -62.749 tors. eta vs tors. theta energy: -132.275 Dist. restrs. and SS energy: 43.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1394.776114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.776114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.090947 (E_RNA) where: Base-Base interactions energy: -1012.784 where: short stacking energy: -424.266 Base-Backbone interact. energy: -1.263 local terms energy: -423.044537 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -72.868 flat angles C4'-P-C4' energy: -81.473 flat angles P-C4'-P energy: -62.680 tors. eta vs tors. theta energy: -135.870 Dist. restrs. and SS energy: 42.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1382.544383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.544383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.446642 (E_RNA) where: Base-Base interactions energy: -1022.505 where: short stacking energy: -431.616 Base-Backbone interact. energy: -1.773 local terms energy: -406.168319 where: bonds (distance) C4'-P energy: -73.704 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -85.976 flat angles P-C4'-P energy: -57.313 tors. eta vs tors. theta energy: -127.469 Dist. restrs. and SS energy: 47.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1347.457519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.457519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.719456 (E_RNA) where: Base-Base interactions energy: -973.224 where: short stacking energy: -402.745 Base-Backbone interact. energy: 0.291 local terms energy: -425.786360 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -86.510 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -127.737 Dist. restrs. and SS energy: 51.262 (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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1307.017799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.017799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.074303 (E_RNA) where: Base-Base interactions energy: -977.772 where: short stacking energy: -396.311 Base-Backbone interact. energy: -0.252 local terms energy: -378.050365 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -83.082 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -118.965 Dist. restrs. and SS energy: 49.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1239.369418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.369418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.167910 (E_RNA) where: Base-Base interactions energy: -917.369 where: short stacking energy: -367.836 Base-Backbone interact. energy: 1.850 local terms energy: -370.648997 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -83.505 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: 46.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1227.908109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.908109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.163609 (E_RNA) where: Base-Base interactions energy: -911.797 where: short stacking energy: -378.383 Base-Backbone interact. energy: -0.512 local terms energy: -358.855580 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -117.435 Dist. restrs. and SS energy: 43.255 (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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1143.282416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.282416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.439430 (E_RNA) where: Base-Base interactions energy: -836.588 where: short stacking energy: -346.377 Base-Backbone interact. energy: -0.537 local terms energy: -349.315001 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -98.098 Dist. restrs. and SS energy: 43.157 (S_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: 95 Temperature: 1.300000 Total energy: -1116.721688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.721688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.041429 (E_RNA) where: Base-Base interactions energy: -827.283 where: short stacking energy: -325.020 Base-Backbone interact. energy: -0.933 local terms energy: -324.825055 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -72.611 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -90.808 Dist. restrs. and SS energy: 36.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1081.088481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.088481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.628697 (E_RNA) where: Base-Base interactions energy: -804.508 where: short stacking energy: -307.940 Base-Backbone interact. energy: -0.383 local terms energy: -317.738210 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 41.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1435.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.484469 (E_RNA) where: Base-Base interactions energy: -1028.194 where: short stacking energy: -438.857 Base-Backbone interact. energy: -3.705 local terms energy: -450.586080 where: bonds (distance) C4'-P energy: -80.542 bonds (distance) P-C4' energy: -81.118 flat angles C4'-P-C4' energy: -95.502 flat angles P-C4'-P energy: -57.900 tors. eta vs tors. theta energy: -135.523 Dist. restrs. and SS energy: 46.920 (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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1413.610998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.610998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.094702 (E_RNA) where: Base-Base interactions energy: -1008.904 where: short stacking energy: -415.488 Base-Backbone interact. energy: -1.709 local terms energy: -445.482253 where: bonds (distance) C4'-P energy: -74.699 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -96.603 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -133.343 Dist. restrs. and SS energy: 42.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1367.708762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.708762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.723463 (E_RNA) where: Base-Base interactions energy: -985.276 where: short stacking energy: -388.627 Base-Backbone interact. energy: -2.066 local terms energy: -426.382027 where: bonds (distance) C4'-P energy: -82.507 bonds (distance) P-C4' energy: -68.518 flat angles C4'-P-C4' energy: -90.462 flat angles P-C4'-P energy: -63.281 tors. eta vs tors. theta energy: -121.614 Dist. restrs. and SS energy: 46.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1320.557573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.557573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.645350 (E_RNA) where: Base-Base interactions energy: -987.366 where: short stacking energy: -402.795 Base-Backbone interact. energy: -1.423 local terms energy: -384.856387 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -124.227 Dist. restrs. and SS energy: 53.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1287.582696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.582696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.679926 (E_RNA) where: Base-Base interactions energy: -943.859 where: short stacking energy: -400.131 Base-Backbone interact. energy: -1.075 local terms energy: -387.746074 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -95.481 flat angles P-C4'-P energy: -54.971 tors. eta vs tors. theta energy: -120.487 Dist. restrs. and SS energy: 45.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1243.443432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.443432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.152910 (E_RNA) where: Base-Base interactions energy: -911.523 where: short stacking energy: -366.028 Base-Backbone interact. energy: -1.088 local terms energy: -379.541379 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -67.052 flat angles C4'-P-C4' energy: -82.846 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -109.198 Dist. restrs. and SS energy: 48.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1202.100599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.100599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.493538 (E_RNA) where: Base-Base interactions energy: -871.673 where: short stacking energy: -340.179 Base-Backbone interact. energy: -0.987 local terms energy: -372.833839 where: bonds (distance) C4'-P energy: -68.910 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -85.911 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -114.950 Dist. restrs. and SS energy: 43.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1146.342988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.342988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.021578 (E_RNA) where: Base-Base interactions energy: -832.472 where: short stacking energy: -331.034 Base-Backbone interact. energy: -1.719 local terms energy: -344.830210 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -98.506 Dist. restrs. and SS energy: 32.679 (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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1086.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.138339 (E_RNA) where: Base-Base interactions energy: -786.253 where: short stacking energy: -322.518 Base-Backbone interact. energy: -0.987 local terms energy: -341.898463 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -90.591 Dist. restrs. and SS energy: 42.329 (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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1064.668918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.668918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.492960 (E_RNA) where: Base-Base interactions energy: -790.165 where: short stacking energy: -311.119 Base-Backbone interact. energy: -0.561 local terms energy: -321.766190 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -95.829 Dist. restrs. and SS energy: 47.824 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1423.148841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.148841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.798142 (E_RNA) where: Base-Base interactions energy: -1041.556 where: short stacking energy: -429.650 Base-Backbone interact. energy: -1.816 local terms energy: -430.426213 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -83.448 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -68.110 tors. eta vs tors. theta energy: -130.990 Dist. restrs. and SS energy: 50.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1393.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.940626 (E_RNA) where: Base-Base interactions energy: -1006.488 where: short stacking energy: -422.071 Base-Backbone interact. energy: -1.100 local terms energy: -430.352625 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -87.822 flat angles C4'-P-C4' energy: -89.438 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -133.761 Dist. restrs. and SS energy: 44.533 (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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1372.002530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.002530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.696044 (E_RNA) where: Base-Base interactions energy: -990.953 where: short stacking energy: -414.402 Base-Backbone interact. energy: 0.123 local terms energy: -430.866186 where: bonds (distance) C4'-P energy: -77.773 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -93.091 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -128.489 Dist. restrs. and SS energy: 49.694 (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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1304.564893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.564893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.232648 (E_RNA) where: Base-Base interactions energy: -935.001 where: short stacking energy: -370.979 Base-Backbone interact. energy: -1.724 local terms energy: -423.507775 where: bonds (distance) C4'-P energy: -69.287 bonds (distance) P-C4' energy: -83.793 flat angles C4'-P-C4' energy: -90.971 flat angles P-C4'-P energy: -64.209 tors. eta vs tors. theta energy: -115.248 Dist. restrs. and SS energy: 55.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1298.042557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.042557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.938898 (E_RNA) where: Base-Base interactions energy: -941.942 where: short stacking energy: -377.496 Base-Backbone interact. energy: -0.594 local terms energy: -395.403350 where: bonds (distance) C4'-P energy: -70.744 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -87.844 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -113.995 Dist. restrs. and SS energy: 39.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1212.072662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.072662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.815887 (E_RNA) where: Base-Base interactions energy: -857.956 where: short stacking energy: -364.142 Base-Backbone interact. energy: -2.349 local terms energy: -388.510916 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -116.188 Dist. restrs. and SS energy: 36.743 (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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1196.571073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.571073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.541676 (E_RNA) where: Base-Base interactions energy: -862.794 where: short stacking energy: -357.606 Base-Backbone interact. energy: -2.056 local terms energy: -381.691685 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -76.538 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -108.961 Dist. restrs. and SS energy: 49.971 (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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1173.671689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.671689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.621742 (E_RNA) where: Base-Base interactions energy: -847.941 where: short stacking energy: -358.113 Base-Backbone interact. energy: -3.183 local terms energy: -357.497949 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -75.216 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -110.542 Dist. restrs. and SS energy: 34.950 (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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1092.691402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.691402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.021466 (E_RNA) where: Base-Base interactions energy: -808.149 where: short stacking energy: -315.314 Base-Backbone interact. energy: -0.929 local terms energy: -329.943209 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -100.347 Dist. restrs. and SS energy: 46.330 (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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1052.084906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.084906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.946474 (E_RNA) where: Base-Base interactions energy: -770.065 where: short stacking energy: -313.458 Base-Backbone interact. energy: -0.869 local terms energy: -333.012931 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 51.862 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1421.825375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.825375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.708352 (E_RNA) where: Base-Base interactions energy: -1017.197 where: short stacking energy: -433.739 Base-Backbone interact. energy: -1.710 local terms energy: -446.801559 where: bonds (distance) C4'-P energy: -79.793 bonds (distance) P-C4' energy: -76.791 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -67.013 tors. eta vs tors. theta energy: -135.221 Dist. restrs. and SS energy: 43.883 (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: 98 Temperature: 0.950000 Total energy: -1383.471611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.471611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.302472 (E_RNA) where: Base-Base interactions energy: -1001.434 where: short stacking energy: -390.994 Base-Backbone interact. energy: -0.322 local terms energy: -424.546099 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -91.650 flat angles P-C4'-P energy: -61.671 tors. eta vs tors. theta energy: -129.941 Dist. restrs. and SS energy: 42.831 (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: 98 Temperature: 1.000000 Total energy: -1388.523623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.523623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.372560 (E_RNA) where: Base-Base interactions energy: -1007.571 where: short stacking energy: -414.509 Base-Backbone interact. energy: 0.299 local terms energy: -428.101139 where: bonds (distance) C4'-P energy: -75.756 bonds (distance) P-C4' energy: -75.547 flat angles C4'-P-C4' energy: -86.627 flat angles P-C4'-P energy: -60.691 tors. eta vs tors. theta energy: -129.480 Dist. restrs. and SS energy: 46.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1315.153865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.153865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.926989 (E_RNA) where: Base-Base interactions energy: -968.878 where: short stacking energy: -384.232 Base-Backbone interact. energy: -0.197 local terms energy: -391.851911 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -92.582 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -109.594 Dist. restrs. and SS energy: 45.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1292.409715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.409715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.491297 (E_RNA) where: Base-Base interactions energy: -925.086 where: short stacking energy: -390.754 Base-Backbone interact. energy: -1.059 local terms energy: -414.346217 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -81.084 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -128.032 Dist. restrs. and SS energy: 48.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1269.479530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.479530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.737175 (E_RNA) where: Base-Base interactions energy: -940.023 where: short stacking energy: -407.414 Base-Backbone interact. energy: -1.229 local terms energy: -370.485131 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -65.807 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -127.279 Dist. restrs. and SS energy: 42.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1207.455939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.455939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.194410 (E_RNA) where: Base-Base interactions energy: -879.856 where: short stacking energy: -338.627 Base-Backbone interact. energy: -1.934 local terms energy: -367.404240 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -81.384 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -116.192 Dist. restrs. and SS energy: 41.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1163.128796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.128796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.768820 (E_RNA) where: Base-Base interactions energy: -872.024 where: short stacking energy: -345.527 Base-Backbone interact. energy: 1.132 local terms energy: -350.876778 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -101.957 Dist. restrs. and SS energy: 58.640 (S_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: 98 Temperature: 1.300000 Total energy: -1103.399695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.399695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.844489 (E_RNA) where: Base-Base interactions energy: -848.221 where: short stacking energy: -363.889 Base-Backbone interact. energy: 3.922 local terms energy: -313.546167 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -93.645 Dist. restrs. and SS energy: 54.445 (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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1014.335629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.335629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.279991 (E_RNA) where: Base-Base interactions energy: -747.793 where: short stacking energy: -310.422 Base-Backbone interact. energy: -1.131 local terms energy: -297.355624 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -90.210 Dist. restrs. and SS energy: 31.944 (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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1416.038820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.038820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.791812 (E_RNA) where: Base-Base interactions energy: -1009.808 where: short stacking energy: -428.088 Base-Backbone interact. energy: -2.034 local terms energy: -443.949555 where: bonds (distance) C4'-P energy: -80.608 bonds (distance) P-C4' energy: -76.170 flat angles C4'-P-C4' energy: -96.279 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -130.579 Dist. restrs. and SS energy: 39.753 (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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1379.819569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.819569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.619124 (E_RNA) where: Base-Base interactions energy: -1005.975 where: short stacking energy: -416.987 Base-Backbone interact. energy: -3.571 local terms energy: -413.073672 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -83.042 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -127.037 Dist. restrs. and SS energy: 42.800 (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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1359.615811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.615811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.126822 (E_RNA) where: Base-Base interactions energy: -1001.218 where: short stacking energy: -404.669 Base-Backbone interact. energy: -2.390 local terms energy: -400.519247 where: bonds (distance) C4'-P energy: -79.797 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -77.524 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -125.904 Dist. restrs. and SS energy: 44.511 (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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1329.777059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.777059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.204976 (E_RNA) where: Base-Base interactions energy: -977.090 where: short stacking energy: -399.404 Base-Backbone interact. energy: -2.494 local terms energy: -403.620222 where: bonds (distance) C4'-P energy: -66.943 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -84.729 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -130.112 Dist. restrs. and SS energy: 53.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1272.911366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.911366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.817330 (E_RNA) where: Base-Base interactions energy: -914.750 where: short stacking energy: -377.014 Base-Backbone interact. energy: -2.032 local terms energy: -401.035791 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -87.224 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -117.344 Dist. restrs. and SS energy: 44.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1262.306935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.306935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.827591 (E_RNA) where: Base-Base interactions energy: -940.952 where: short stacking energy: -392.325 Base-Backbone interact. energy: -1.709 local terms energy: -373.166329 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -81.270 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -122.911 Dist. restrs. and SS energy: 53.521 (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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1208.736636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.736636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.857284 (E_RNA) where: Base-Base interactions energy: -884.165 where: short stacking energy: -364.535 Base-Backbone interact. energy: -2.657 local terms energy: -363.035672 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -62.624 tors. eta vs tors. theta energy: -114.016 Dist. restrs. and SS energy: 41.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1195.769645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.769645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.727978 (E_RNA) where: Base-Base interactions energy: -863.860 where: short stacking energy: -353.637 Base-Backbone interact. energy: -0.622 local terms energy: -379.245982 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -76.228 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -116.547 Dist. restrs. and SS energy: 47.958 (S_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: 99 Temperature: 1.300000 Total energy: -1107.843198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.843198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.882361 (E_RNA) where: Base-Base interactions energy: -806.045 where: short stacking energy: -336.943 Base-Backbone interact. energy: 0.436 local terms energy: -344.272920 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -93.115 Dist. restrs. and SS energy: 42.039 (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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -996.401657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.401657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.032148 (E_RNA) where: Base-Base interactions energy: -725.429 where: short stacking energy: -287.836 Base-Backbone interact. energy: 1.154 local terms energy: -309.757317 where: bonds (distance) C4'-P energy: -64.979 bonds (distance) P-C4' energy: -71.859 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -79.531 Dist. restrs. and SS energy: 37.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1401.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.555527 (E_RNA) where: Base-Base interactions energy: -1002.810 where: short stacking energy: -418.019 Base-Backbone interact. energy: -3.236 local terms energy: -435.509833 where: bonds (distance) C4'-P energy: -79.453 bonds (distance) P-C4' energy: -80.886 flat angles C4'-P-C4' energy: -91.215 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -127.996 Dist. restrs. and SS energy: 40.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1390.028504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.028504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.883252 (E_RNA) where: Base-Base interactions energy: -1001.197 where: short stacking energy: -436.570 Base-Backbone interact. energy: -1.731 local terms energy: -437.954761 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -79.867 flat angles C4'-P-C4' energy: -93.864 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -131.351 Dist. restrs. and SS energy: 50.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1373.876146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.876146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.879643 (E_RNA) where: Base-Base interactions energy: -993.401 where: short stacking energy: -407.798 Base-Backbone interact. energy: -0.048 local terms energy: -433.431268 where: bonds (distance) C4'-P energy: -79.347 bonds (distance) P-C4' energy: -79.181 flat angles C4'-P-C4' energy: -91.920 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -127.545 Dist. restrs. and SS energy: 53.003 (S_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: 100 Temperature: 1.050000 Total energy: -1331.192204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.192204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.217956 (E_RNA) where: Base-Base interactions energy: -985.087 where: short stacking energy: -406.368 Base-Backbone interact. energy: -0.455 local terms energy: -399.675340 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -79.904 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -124.557 Dist. restrs. and SS energy: 54.026 (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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1254.598224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.598224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.643328 (E_RNA) where: Base-Base interactions energy: -922.322 where: short stacking energy: -368.956 Base-Backbone interact. energy: -1.549 local terms energy: -375.772788 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -80.835 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -113.639 Dist. restrs. and SS energy: 45.045 (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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1263.229885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.229885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.607545 (E_RNA) where: Base-Base interactions energy: -904.186 where: short stacking energy: -365.341 Base-Backbone interact. energy: -2.327 local terms energy: -398.093976 where: bonds (distance) C4'-P energy: -73.219 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -89.345 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -108.958 Dist. restrs. and SS energy: 41.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1215.434055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.434055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.763050 (E_RNA) where: Base-Base interactions energy: -890.722 where: short stacking energy: -364.181 Base-Backbone interact. energy: 0.267 local terms energy: -372.308283 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -111.061 Dist. restrs. and SS energy: 47.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1140.175635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.175635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.493393 (E_RNA) where: Base-Base interactions energy: -847.386 where: short stacking energy: -336.060 Base-Backbone interact. energy: 3.565 local terms energy: -336.671465 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -103.052 Dist. restrs. and SS energy: 40.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1101.299367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.299367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.470868 (E_RNA) where: Base-Base interactions energy: -826.320 where: short stacking energy: -331.921 Base-Backbone interact. energy: -0.822 local terms energy: -311.329265 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: 37.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -976.782559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.782559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.915698 (E_RNA) where: Base-Base interactions energy: -732.396 where: short stacking energy: -305.519 Base-Backbone interact. energy: 0.047 local terms energy: -286.566144 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: 42.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1403.380446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.380446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.211085 (E_RNA) where: Base-Base interactions energy: -1020.140 where: short stacking energy: -416.708 Base-Backbone interact. energy: -4.392 local terms energy: -423.679288 where: bonds (distance) C4'-P energy: -75.598 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -84.579 flat angles P-C4'-P energy: -65.128 tors. eta vs tors. theta energy: -125.825 Dist. restrs. and SS energy: 44.831 (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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1384.911133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.911133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.437698 (E_RNA) where: Base-Base interactions energy: -993.849 where: short stacking energy: -429.392 Base-Backbone interact. energy: -0.762 local terms energy: -443.826117 where: bonds (distance) C4'-P energy: -80.403 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -92.279 flat angles P-C4'-P energy: -65.046 tors. eta vs tors. theta energy: -134.229 Dist. restrs. and SS energy: 53.527 (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: 101 Temperature: 1.000000 Total energy: -1377.621955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.621955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.236825 (E_RNA) where: Base-Base interactions energy: -1002.154 where: short stacking energy: -415.116 Base-Backbone interact. energy: 0.035 local terms energy: -419.118147 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -81.693 flat angles P-C4'-P energy: -57.644 tors. eta vs tors. theta energy: -133.625 Dist. restrs. and SS energy: 43.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1347.697444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.697444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.392182 (E_RNA) where: Base-Base interactions energy: -996.513 where: short stacking energy: -391.467 Base-Backbone interact. energy: -0.780 local terms energy: -403.099061 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -86.347 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -124.449 Dist. restrs. and SS energy: 52.695 (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: 101 Temperature: 1.100000 Total energy: -1268.677255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.677255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.270818 (E_RNA) where: Base-Base interactions energy: -933.653 where: short stacking energy: -394.340 Base-Backbone interact. energy: -1.909 local terms energy: -376.707966 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -78.731 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -123.478 Dist. restrs. and SS energy: 43.594 (S_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: 101 Temperature: 1.150000 Total energy: -1265.507756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.601415 (E_RNA) where: Base-Base interactions energy: -918.381 where: short stacking energy: -366.341 Base-Backbone interact. energy: -2.353 local terms energy: -390.867862 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -90.060 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -107.303 Dist. restrs. and SS energy: 46.094 (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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1149.981361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.981361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.849400 (E_RNA) where: Base-Base interactions energy: -843.486 where: short stacking energy: -338.315 Base-Backbone interact. energy: 1.134 local terms energy: -359.497940 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -109.224 Dist. restrs. and SS energy: 51.868 (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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1160.619724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.619724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.217989 (E_RNA) where: Base-Base interactions energy: -872.175 where: short stacking energy: -350.437 Base-Backbone interact. energy: 1.436 local terms energy: -335.478156 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -106.920 Dist. restrs. and SS energy: 45.598 (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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1089.857911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.857911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.688662 (E_RNA) where: Base-Base interactions energy: -806.123 where: short stacking energy: -304.016 Base-Backbone interact. energy: 3.035 local terms energy: -332.601143 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -83.853 Dist. restrs. and SS energy: 45.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -956.968618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.968618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.887906 (E_RNA) where: Base-Base interactions energy: -702.827 where: short stacking energy: -291.870 Base-Backbone interact. energy: 0.513 local terms energy: -288.573624 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -76.990 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: 33.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1404.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.395927 (E_RNA) where: Base-Base interactions energy: -1019.773 where: short stacking energy: -410.098 Base-Backbone interact. energy: -2.300 local terms energy: -422.323701 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -75.991 flat angles C4'-P-C4' energy: -83.883 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -130.339 Dist. restrs. and SS energy: 39.643 (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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1386.837562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.837562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.833624 (E_RNA) where: Base-Base interactions energy: -997.379 where: short stacking energy: -416.519 Base-Backbone interact. energy: -0.927 local terms energy: -433.526797 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -93.251 flat angles P-C4'-P energy: -53.049 tors. eta vs tors. theta energy: -129.385 Dist. restrs. and SS energy: 44.996 (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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1375.670281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.670281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.076903 (E_RNA) where: Base-Base interactions energy: -998.022 where: short stacking energy: -411.632 Base-Backbone interact. energy: -4.169 local terms energy: -422.885827 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -73.242 flat angles C4'-P-C4' energy: -89.118 flat angles P-C4'-P energy: -65.119 tors. eta vs tors. theta energy: -129.040 Dist. restrs. and SS energy: 49.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1343.836043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.836043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.346783 (E_RNA) where: Base-Base interactions energy: -978.499 where: short stacking energy: -409.301 Base-Backbone interact. energy: -2.725 local terms energy: -417.123520 where: bonds (distance) C4'-P energy: -73.149 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -89.666 flat angles P-C4'-P energy: -59.861 tors. eta vs tors. theta energy: -125.069 Dist. restrs. and SS energy: 54.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1293.469447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.469447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.451517 (E_RNA) where: Base-Base interactions energy: -935.666 where: short stacking energy: -405.015 Base-Backbone interact. energy: -1.219 local terms energy: -399.566871 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -91.113 flat angles P-C4'-P energy: -57.509 tors. eta vs tors. theta energy: -121.194 Dist. restrs. and SS energy: 42.982 (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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1241.399731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.399731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.178368 (E_RNA) where: Base-Base interactions energy: -924.042 where: short stacking energy: -371.865 Base-Backbone interact. energy: -0.955 local terms energy: -368.181865 where: bonds (distance) C4'-P energy: -65.619 bonds (distance) P-C4' energy: -69.046 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -114.047 Dist. restrs. and SS energy: 51.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1189.566683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.566683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.777080 (E_RNA) where: Base-Base interactions energy: -878.403 where: short stacking energy: -370.575 Base-Backbone interact. energy: 1.634 local terms energy: -360.008463 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -84.490 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -109.703 Dist. restrs. and SS energy: 47.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1161.095817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.095817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.197438 (E_RNA) where: Base-Base interactions energy: -855.006 where: short stacking energy: -353.141 Base-Backbone interact. energy: -0.874 local terms energy: -355.317519 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -79.496 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -110.890 Dist. restrs. and SS energy: 50.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1083.797665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.797665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.352507 (E_RNA) where: Base-Base interactions energy: -819.901 where: short stacking energy: -331.684 Base-Backbone interact. energy: 1.878 local terms energy: -323.329203 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 57.555 (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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1066.101042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.101042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.511201 (E_RNA) where: Base-Base interactions energy: -753.797 where: short stacking energy: -321.467 Base-Backbone interact. energy: 0.368 local terms energy: -341.082158 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -98.765 Dist. restrs. and SS energy: 28.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1414.219708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.219708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.090710 (E_RNA) where: Base-Base interactions energy: -1033.913 where: short stacking energy: -436.578 Base-Backbone interact. energy: -2.459 local terms energy: -424.718629 where: bonds (distance) C4'-P energy: -71.220 bonds (distance) P-C4' energy: -75.285 flat angles C4'-P-C4' energy: -87.799 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -135.499 Dist. restrs. and SS energy: 46.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1378.666107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.666107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.100864 (E_RNA) where: Base-Base interactions energy: -1019.948 where: short stacking energy: -421.883 Base-Backbone interact. energy: -1.596 local terms energy: -401.556716 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -86.852 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -123.805 Dist. restrs. and SS energy: 44.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1350.216872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.216872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.529169 (E_RNA) where: Base-Base interactions energy: -967.480 where: short stacking energy: -400.938 Base-Backbone interact. energy: -3.333 local terms energy: -424.716202 where: bonds (distance) C4'-P energy: -84.519 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -55.940 tors. eta vs tors. theta energy: -122.301 Dist. restrs. and SS energy: 45.312 (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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1326.250006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.250006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.998292 (E_RNA) where: Base-Base interactions energy: -965.083 where: short stacking energy: -397.853 Base-Backbone interact. energy: 0.067 local terms energy: -404.982217 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -80.968 flat angles P-C4'-P energy: -60.230 tors. eta vs tors. theta energy: -125.342 Dist. restrs. and SS energy: 43.748 (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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1298.828304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.828304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.490096 (E_RNA) where: Base-Base interactions energy: -935.063 where: short stacking energy: -373.363 Base-Backbone interact. energy: -4.191 local terms energy: -406.236334 where: bonds (distance) C4'-P energy: -71.440 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -77.244 flat angles P-C4'-P energy: -57.069 tors. eta vs tors. theta energy: -122.925 Dist. restrs. and SS energy: 46.662 (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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1274.597901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.597901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.019915 (E_RNA) where: Base-Base interactions energy: -938.996 where: short stacking energy: -385.750 Base-Backbone interact. energy: -0.522 local terms energy: -385.501219 where: bonds (distance) C4'-P energy: -69.783 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -78.532 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -129.456 Dist. restrs. and SS energy: 50.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1191.487995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.487995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.190141 (E_RNA) where: Base-Base interactions energy: -856.639 where: short stacking energy: -346.748 Base-Backbone interact. energy: 0.938 local terms energy: -377.489370 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -80.979 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -110.875 Dist. restrs. and SS energy: 41.702 (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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1165.711196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.711196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.326967 (E_RNA) where: Base-Base interactions energy: -890.447 where: short stacking energy: -367.611 Base-Backbone interact. energy: -3.144 local terms energy: -326.736576 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -105.512 Dist. restrs. and SS energy: 54.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1048.603743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.603743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.714302 (E_RNA) where: Base-Base interactions energy: -771.617 where: short stacking energy: -301.630 Base-Backbone interact. energy: -1.301 local terms energy: -331.796243 where: bonds (distance) C4'-P energy: -64.673 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -57.046 tors. eta vs tors. theta energy: -90.278 Dist. restrs. and SS energy: 56.111 (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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1041.902406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.902406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.636998 (E_RNA) where: Base-Base interactions energy: -749.764 where: short stacking energy: -309.571 Base-Backbone interact. energy: -0.935 local terms energy: -326.938146 where: bonds (distance) C4'-P energy: -63.752 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -83.762 Dist. restrs. and SS energy: 35.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1428.163281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.163281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.252709 (E_RNA) where: Base-Base interactions energy: -1037.192 where: short stacking energy: -427.019 Base-Backbone interact. energy: -1.960 local terms energy: -437.100297 where: bonds (distance) C4'-P energy: -82.643 bonds (distance) P-C4' energy: -70.702 flat angles C4'-P-C4' energy: -85.953 flat angles P-C4'-P energy: -67.747 tors. eta vs tors. theta energy: -130.055 Dist. restrs. and SS energy: 48.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1382.284386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.284386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.790176 (E_RNA) where: Base-Base interactions energy: -1016.263 where: short stacking energy: -403.742 Base-Backbone interact. energy: 0.960 local terms energy: -410.487373 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -88.156 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -124.019 Dist. restrs. and SS energy: 43.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1347.776597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.776597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.739315 (E_RNA) where: Base-Base interactions energy: -977.399 where: short stacking energy: -410.394 Base-Backbone interact. energy: -1.924 local terms energy: -417.416054 where: bonds (distance) C4'-P energy: -72.059 bonds (distance) P-C4' energy: -81.807 flat angles C4'-P-C4' energy: -92.365 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -123.823 Dist. restrs. and SS energy: 48.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1332.416881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.416881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.471577 (E_RNA) where: Base-Base interactions energy: -965.953 where: short stacking energy: -393.175 Base-Backbone interact. energy: 1.956 local terms energy: -418.474416 where: bonds (distance) C4'-P energy: -71.586 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -88.653 flat angles P-C4'-P energy: -61.327 tors. eta vs tors. theta energy: -123.466 Dist. restrs. and SS energy: 50.055 (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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1302.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.412218 (E_RNA) where: Base-Base interactions energy: -947.347 where: short stacking energy: -382.110 Base-Backbone interact. energy: -2.756 local terms energy: -394.309174 where: bonds (distance) C4'-P energy: -67.807 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -84.837 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -124.490 Dist. restrs. and SS energy: 41.568 (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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1239.560321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.560321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.526691 (E_RNA) where: Base-Base interactions energy: -919.937 where: short stacking energy: -368.527 Base-Backbone interact. energy: -2.289 local terms energy: -370.300418 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -74.772 flat angles C4'-P-C4' energy: -71.083 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -107.243 Dist. restrs. and SS energy: 52.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1207.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.558359 (E_RNA) where: Base-Base interactions energy: -868.633 where: short stacking energy: -363.850 Base-Backbone interact. energy: -0.362 local terms energy: -382.563386 where: bonds (distance) C4'-P energy: -72.996 bonds (distance) P-C4' energy: -72.223 flat angles C4'-P-C4' energy: -76.235 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -105.517 Dist. restrs. and SS energy: 44.072 (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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1221.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.095181 (E_RNA) where: Base-Base interactions energy: -891.541 where: short stacking energy: -374.280 Base-Backbone interact. energy: -1.867 local terms energy: -373.686284 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -69.651 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -116.581 Dist. restrs. and SS energy: 45.316 (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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1088.230332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.230332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.013664 (E_RNA) where: Base-Base interactions energy: -804.137 where: short stacking energy: -321.907 Base-Backbone interact. energy: -0.736 local terms energy: -339.140583 where: bonds (distance) C4'-P energy: -73.020 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -74.057 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 55.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1064.854894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.854894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.092352 (E_RNA) where: Base-Base interactions energy: -755.660 where: short stacking energy: -308.562 Base-Backbone interact. energy: -1.640 local terms energy: -342.793116 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -75.252 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -94.671 Dist. restrs. and SS energy: 35.237 (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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1425.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.967692 (E_RNA) where: Base-Base interactions energy: -1025.530 where: short stacking energy: -421.367 Base-Backbone interact. energy: -0.897 local terms energy: -444.539951 where: bonds (distance) C4'-P energy: -78.354 bonds (distance) P-C4' energy: -81.907 flat angles C4'-P-C4' energy: -85.531 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -135.392 Dist. restrs. and SS energy: 45.496 (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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1385.388895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.388895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.216476 (E_RNA) where: Base-Base interactions energy: -1016.135 where: short stacking energy: -427.134 Base-Backbone interact. energy: -2.862 local terms energy: -410.219761 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -86.793 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -126.100 Dist. restrs. and SS energy: 43.828 (S_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: 105 Temperature: 1.000000 Total energy: -1364.060200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.060200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.170976 (E_RNA) where: Base-Base interactions energy: -964.566 where: short stacking energy: -404.572 Base-Backbone interact. energy: -2.640 local terms energy: -435.964341 where: bonds (distance) C4'-P energy: -87.412 bonds (distance) P-C4' energy: -83.688 flat angles C4'-P-C4' energy: -81.802 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -126.697 Dist. restrs. and SS energy: 39.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1348.023290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.023290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.346110 (E_RNA) where: Base-Base interactions energy: -981.564 where: short stacking energy: -399.940 Base-Backbone interact. energy: 0.062 local terms energy: -402.843550 where: bonds (distance) C4'-P energy: -72.302 bonds (distance) P-C4' energy: -74.479 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -122.294 Dist. restrs. and SS energy: 36.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1295.394316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.394316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.026229 (E_RNA) where: Base-Base interactions energy: -956.083 where: short stacking energy: -377.937 Base-Backbone interact. energy: -1.645 local terms energy: -392.297638 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -82.673 flat angles P-C4'-P energy: -59.822 tors. eta vs tors. theta energy: -113.247 Dist. restrs. and SS energy: 54.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1245.728775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.728775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.959079 (E_RNA) where: Base-Base interactions energy: -942.128 where: short stacking energy: -380.537 Base-Backbone interact. energy: 0.800 local terms energy: -346.630868 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -72.267 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -108.097 Dist. restrs. and SS energy: 42.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1161.409442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.598959 (E_RNA) where: Base-Base interactions energy: -839.223 where: short stacking energy: -341.859 Base-Backbone interact. energy: -0.613 local terms energy: -364.762167 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -104.552 Dist. restrs. and SS energy: 43.190 (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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1130.370246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.370246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.326183 (E_RNA) where: Base-Base interactions energy: -826.369 where: short stacking energy: -325.806 Base-Backbone interact. energy: -1.598 local terms energy: -346.359514 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -81.586 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -107.174 Dist. restrs. and SS energy: 43.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1070.425044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.425044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.230725 (E_RNA) where: Base-Base interactions energy: -790.329 where: short stacking energy: -286.369 Base-Backbone interact. energy: -2.448 local terms energy: -327.453696 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: 49.806 (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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1081.912288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.912288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.478623 (E_RNA) where: Base-Base interactions energy: -819.583 where: short stacking energy: -344.804 Base-Backbone interact. energy: 5.352 local terms energy: -311.247465 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -89.468 Dist. restrs. and SS energy: 43.566 (S_DIST_RNA) chem. 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: -1422.263017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.263017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.289218 (E_RNA) where: Base-Base interactions energy: -1028.033 where: short stacking energy: -423.750 Base-Backbone interact. energy: -3.731 local terms energy: -432.525270 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -81.754 flat angles C4'-P-C4' energy: -94.967 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -138.246 Dist. restrs. and SS energy: 42.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1408.356267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.356267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.117003 (E_RNA) where: Base-Base interactions energy: -999.509 where: short stacking energy: -418.178 Base-Backbone interact. energy: -2.015 local terms energy: -449.592615 where: bonds (distance) C4'-P energy: -85.416 bonds (distance) P-C4' energy: -85.972 flat angles C4'-P-C4' energy: -89.105 flat angles P-C4'-P energy: -58.036 tors. eta vs tors. theta energy: -131.064 Dist. restrs. and SS energy: 42.761 (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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1358.207458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.207458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.669700 (E_RNA) where: Base-Base interactions energy: -985.921 where: short stacking energy: -421.921 Base-Backbone interact. energy: -1.476 local terms energy: -421.272593 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -73.067 flat angles C4'-P-C4' energy: -79.010 flat angles P-C4'-P energy: -62.962 tors. eta vs tors. theta energy: -130.857 Dist. restrs. and SS energy: 50.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1296.317324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.317324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.797836 (E_RNA) where: Base-Base interactions energy: -936.206 where: short stacking energy: -397.193 Base-Backbone interact. energy: -1.167 local terms energy: -401.424449 where: bonds (distance) C4'-P energy: -80.465 bonds (distance) P-C4' energy: -64.733 flat angles C4'-P-C4' energy: -82.360 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -115.979 Dist. restrs. and SS energy: 42.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1306.062482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.062482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.696484 (E_RNA) where: Base-Base interactions energy: -962.832 where: short stacking energy: -403.033 Base-Backbone interact. energy: -2.408 local terms energy: -390.456437 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -122.203 Dist. restrs. and SS energy: 49.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1269.375143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.375143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.411703 (E_RNA) where: Base-Base interactions energy: -925.353 where: short stacking energy: -375.019 Base-Backbone interact. energy: -0.320 local terms energy: -385.738990 where: bonds (distance) C4'-P energy: -62.009 bonds (distance) P-C4' energy: -67.131 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -60.667 tors. eta vs tors. theta energy: -117.064 Dist. restrs. and SS energy: 42.037 (S_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: 106 Temperature: 1.200000 Total energy: -1196.681233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.681233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.600055 (E_RNA) where: Base-Base interactions energy: -873.876 where: short stacking energy: -360.986 Base-Backbone interact. energy: -1.689 local terms energy: -372.035187 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -118.286 Dist. restrs. and SS energy: 50.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1162.050811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.050811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.267248 (E_RNA) where: Base-Base interactions energy: -872.049 where: short stacking energy: -356.723 Base-Backbone interact. energy: -1.191 local terms energy: -331.026645 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -111.506 Dist. restrs. and SS energy: 42.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1144.659262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.659262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.012580 (E_RNA) where: Base-Base interactions energy: -854.529 where: short stacking energy: -355.788 Base-Backbone interact. energy: 0.429 local terms energy: -344.912414 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -56.662 tors. eta vs tors. theta energy: -99.964 Dist. restrs. and SS energy: 54.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1012.699583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.699583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.081552 (E_RNA) where: Base-Base interactions energy: -749.359 where: short stacking energy: -285.798 Base-Backbone interact. energy: -0.625 local terms energy: -312.096892 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -89.911 Dist. restrs. and SS energy: 49.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1417.011360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.011360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.007046 (E_RNA) where: Base-Base interactions energy: -1026.586 where: short stacking energy: -423.652 Base-Backbone interact. energy: -0.650 local terms energy: -436.771353 where: bonds (distance) C4'-P energy: -85.456 bonds (distance) P-C4' energy: -69.086 flat angles C4'-P-C4' energy: -86.485 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -132.164 Dist. restrs. and SS energy: 46.996 (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: 107 Temperature: 0.950000 Total energy: -1403.086788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.086788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.942755 (E_RNA) where: Base-Base interactions energy: -1026.282 where: short stacking energy: -421.544 Base-Backbone interact. energy: 4.632 local terms energy: -432.292943 where: bonds (distance) C4'-P energy: -85.911 bonds (distance) P-C4' energy: -76.550 flat angles C4'-P-C4' energy: -89.959 flat angles P-C4'-P energy: -57.626 tors. eta vs tors. theta energy: -122.247 Dist. restrs. and SS energy: 50.856 (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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1362.055340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.055340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.598723 (E_RNA) where: Base-Base interactions energy: -982.381 where: short stacking energy: -408.212 Base-Backbone interact. energy: 0.339 local terms energy: -423.556550 where: bonds (distance) C4'-P energy: -77.322 bonds (distance) P-C4' energy: -72.475 flat angles C4'-P-C4' energy: -83.835 flat angles P-C4'-P energy: -62.125 tors. eta vs tors. theta energy: -127.800 Dist. restrs. and SS energy: 43.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1356.822209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.822209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.581036 (E_RNA) where: Base-Base interactions energy: -999.155 where: short stacking energy: -395.655 Base-Backbone interact. energy: -2.008 local terms energy: -402.418351 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -91.775 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -121.491 Dist. restrs. and SS energy: 46.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1284.901830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.901830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.185966 (E_RNA) where: Base-Base interactions energy: -948.462 where: short stacking energy: -401.677 Base-Backbone interact. energy: 0.669 local terms energy: -382.391996 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -122.403 Dist. restrs. and SS energy: 45.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1250.141326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.141326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.324638 (E_RNA) where: Base-Base interactions energy: -893.521 where: short stacking energy: -360.026 Base-Backbone interact. energy: 0.796 local terms energy: -403.599635 where: bonds (distance) C4'-P energy: -81.787 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -85.661 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -113.386 Dist. restrs. and SS energy: 46.183 (S_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: 107 Temperature: 1.200000 Total energy: -1183.839369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.839369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.880208 (E_RNA) where: Base-Base interactions energy: -858.421 where: short stacking energy: -330.885 Base-Backbone interact. energy: -1.486 local terms energy: -367.972771 where: bonds (distance) C4'-P energy: -70.480 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -101.971 Dist. restrs. and SS energy: 44.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1136.799764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.799764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.983979 (E_RNA) where: Base-Base interactions energy: -832.323 where: short stacking energy: -334.725 Base-Backbone interact. energy: -0.559 local terms energy: -349.102190 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -63.607 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -50.327 tors. eta vs tors. theta energy: -100.640 Dist. restrs. and SS energy: 45.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1115.747626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.747626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.893689 (E_RNA) where: Base-Base interactions energy: -826.513 where: short stacking energy: -322.306 Base-Backbone interact. energy: -1.537 local terms energy: -325.843579 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -99.825 Dist. restrs. and SS energy: 38.146 (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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1033.645045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.645045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.269629 (E_RNA) where: Base-Base interactions energy: -758.819 where: short stacking energy: -290.856 Base-Backbone interact. energy: 0.010 local terms energy: -326.461195 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -71.167 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -85.862 Dist. restrs. and SS energy: 51.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1421.170619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.170619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.157198 (E_RNA) where: Base-Base interactions energy: -1029.167 where: short stacking energy: -414.702 Base-Backbone interact. energy: -2.622 local terms energy: -435.368571 where: bonds (distance) C4'-P energy: -73.876 bonds (distance) P-C4' energy: -81.718 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -59.545 tors. eta vs tors. theta energy: -126.847 Dist. restrs. and SS energy: 45.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1386.560062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.560062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.495000 (E_RNA) where: Base-Base interactions energy: -1007.578 where: short stacking energy: -420.043 Base-Backbone interact. energy: -0.269 local terms energy: -427.648792 where: bonds (distance) C4'-P energy: -81.092 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -128.687 Dist. restrs. and SS energy: 48.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1381.592305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.592305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.125759 (E_RNA) where: Base-Base interactions energy: -1016.094 where: short stacking energy: -426.495 Base-Backbone interact. energy: 0.421 local terms energy: -415.452392 where: bonds (distance) C4'-P energy: -77.148 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -87.480 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -130.492 Dist. restrs. and SS energy: 49.533 (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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1330.208730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.208730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.235717 (E_RNA) where: Base-Base interactions energy: -975.248 where: short stacking energy: -391.180 Base-Backbone interact. energy: -1.218 local terms energy: -397.770071 where: bonds (distance) C4'-P energy: -79.390 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -121.336 Dist. restrs. and SS energy: 44.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1323.146272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.146272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.249518 (E_RNA) where: Base-Base interactions energy: -1000.245 where: short stacking energy: -403.199 Base-Backbone interact. energy: -2.080 local terms energy: -364.925031 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -80.554 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: 44.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1276.782455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.782455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.602287 (E_RNA) where: Base-Base interactions energy: -930.646 where: short stacking energy: -377.783 Base-Backbone interact. energy: 0.101 local terms energy: -391.056974 where: bonds (distance) C4'-P energy: -63.973 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -93.739 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -121.283 Dist. restrs. and SS energy: 44.820 (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: 108 Temperature: 1.200000 Total energy: -1222.017841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.017841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.497807 (E_RNA) where: Base-Base interactions energy: -890.398 where: short stacking energy: -369.174 Base-Backbone interact. energy: 4.040 local terms energy: -386.139655 where: bonds (distance) C4'-P energy: -73.255 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -52.608 tors. eta vs tors. theta energy: -125.738 Dist. restrs. and SS energy: 50.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1203.073213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.073213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.555643 (E_RNA) where: Base-Base interactions energy: -908.995 where: short stacking energy: -355.191 Base-Backbone interact. energy: 0.049 local terms energy: -339.609963 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -106.135 Dist. restrs. and SS energy: 45.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1110.022917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.022917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.792978 (E_RNA) where: Base-Base interactions energy: -799.193 where: short stacking energy: -306.313 Base-Backbone interact. energy: -1.511 local terms energy: -351.088595 where: bonds (distance) C4'-P energy: -75.772 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -92.586 Dist. restrs. and SS energy: 41.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1103.328814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.328814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.564641 (E_RNA) where: Base-Base interactions energy: -804.337 where: short stacking energy: -338.021 Base-Backbone interact. energy: -0.619 local terms energy: -334.609067 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -104.313 Dist. restrs. and SS energy: 36.236 (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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1415.827426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.827426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.767255 (E_RNA) where: Base-Base interactions energy: -999.389 where: short stacking energy: -414.019 Base-Backbone interact. energy: -1.786 local terms energy: -460.592883 where: bonds (distance) C4'-P energy: -87.547 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -93.524 flat angles P-C4'-P energy: -70.269 tors. eta vs tors. theta energy: -130.771 Dist. restrs. and SS energy: 45.940 (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: 109 Temperature: 0.950000 Total energy: -1396.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.735907 (E_RNA) where: Base-Base interactions energy: -1009.800 where: short stacking energy: -419.185 Base-Backbone interact. energy: -0.476 local terms energy: -426.460262 where: bonds (distance) C4'-P energy: -81.507 bonds (distance) P-C4' energy: -72.114 flat angles C4'-P-C4' energy: -89.771 flat angles P-C4'-P energy: -54.466 tors. eta vs tors. theta energy: -128.604 Dist. restrs. and SS energy: 39.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1366.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.530340 (E_RNA) where: Base-Base interactions energy: -994.417 where: short stacking energy: -423.651 Base-Backbone interact. energy: -0.095 local terms energy: -415.018824 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -72.098 flat angles C4'-P-C4' energy: -87.301 flat angles P-C4'-P energy: -64.130 tors. eta vs tors. theta energy: -129.680 Dist. restrs. and SS energy: 43.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1322.837917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.837917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.396194 (E_RNA) where: Base-Base interactions energy: -963.053 where: short stacking energy: -400.638 Base-Backbone interact. energy: -1.794 local terms energy: -412.548636 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -81.476 flat angles C4'-P-C4' energy: -86.133 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -127.012 Dist. restrs. and SS energy: 54.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1289.908482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.908482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.492412 (E_RNA) where: Base-Base interactions energy: -926.056 where: short stacking energy: -391.571 Base-Backbone interact. energy: -1.925 local terms energy: -409.510790 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -87.270 flat angles P-C4'-P energy: -61.719 tors. eta vs tors. theta energy: -121.553 Dist. restrs. and SS energy: 47.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1254.638505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.638505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.953089 (E_RNA) where: Base-Base interactions energy: -918.112 where: short stacking energy: -377.772 Base-Backbone interact. energy: 2.163 local terms energy: -383.003976 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -88.677 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -115.443 Dist. restrs. and SS energy: 44.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1243.260995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.260995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.426398 (E_RNA) where: Base-Base interactions energy: -915.625 where: short stacking energy: -380.249 Base-Backbone interact. energy: -1.377 local terms energy: -375.424277 where: bonds (distance) C4'-P energy: -63.331 bonds (distance) P-C4' energy: -64.416 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -122.167 Dist. restrs. and SS energy: 49.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1203.705326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.705326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.209481 (E_RNA) where: Base-Base interactions energy: -887.239 where: short stacking energy: -372.343 Base-Backbone interact. energy: -1.018 local terms energy: -364.952235 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -75.447 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -122.105 Dist. restrs. and SS energy: 49.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1056.772218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.772218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.383865 (E_RNA) where: Base-Base interactions energy: -776.578 where: short stacking energy: -313.242 Base-Backbone interact. energy: -1.777 local terms energy: -324.029683 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -84.861 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -85.500 Dist. restrs. and SS energy: 45.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1061.261671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.261671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.384570 (E_RNA) where: Base-Base interactions energy: -780.671 where: short stacking energy: -304.772 Base-Backbone interact. energy: -0.402 local terms energy: -310.311298 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: 30.123 (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: 110 Temperature: 0.900000 Total energy: -1409.104992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.104992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.738478 (E_RNA) where: Base-Base interactions energy: -1017.241 where: short stacking energy: -412.273 Base-Backbone interact. energy: -0.468 local terms energy: -434.029592 where: bonds (distance) C4'-P energy: -74.650 bonds (distance) P-C4' energy: -86.104 flat angles C4'-P-C4' energy: -86.071 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -125.245 Dist. restrs. and SS energy: 42.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1378.073539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.073539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.817028 (E_RNA) where: Base-Base interactions energy: -1017.326 where: short stacking energy: -415.135 Base-Backbone interact. energy: -1.403 local terms energy: -410.088074 where: bonds (distance) C4'-P energy: -74.017 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -88.615 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -126.101 Dist. restrs. and SS energy: 50.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1366.448085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.448085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.820499 (E_RNA) where: Base-Base interactions energy: -1006.570 where: short stacking energy: -405.161 Base-Backbone interact. energy: -0.572 local terms energy: -412.678587 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -86.590 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -123.496 Dist. restrs. and SS energy: 53.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1322.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.471452 (E_RNA) where: Base-Base interactions energy: -962.626 where: short stacking energy: -384.957 Base-Backbone interact. energy: 0.515 local terms energy: -401.360676 where: bonds (distance) C4'-P energy: -79.205 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -120.258 Dist. restrs. and SS energy: 41.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1299.204261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.204261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.188262 (E_RNA) where: Base-Base interactions energy: -941.582 where: short stacking energy: -393.892 Base-Backbone interact. energy: -1.690 local terms energy: -400.916255 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -81.046 flat angles C4'-P-C4' energy: -82.676 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -123.099 Dist. restrs. and SS energy: 44.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1268.846856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.846856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.013582 (E_RNA) where: Base-Base interactions energy: -922.843 where: short stacking energy: -376.817 Base-Backbone interact. energy: -2.873 local terms energy: -389.297808 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -82.418 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -117.579 Dist. restrs. and SS energy: 46.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1217.135831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.135831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.086645 (E_RNA) where: Base-Base interactions energy: -914.905 where: short stacking energy: -372.170 Base-Backbone interact. energy: -1.636 local terms energy: -345.546056 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -72.861 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -110.410 Dist. restrs. and SS energy: 44.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1170.126637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.126637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.363148 (E_RNA) where: Base-Base interactions energy: -859.072 where: short stacking energy: -356.870 Base-Backbone interact. energy: 0.510 local terms energy: -346.801373 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -69.757 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -107.674 Dist. restrs. and SS energy: 35.237 (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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1102.991529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.991529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.742974 (E_RNA) where: Base-Base interactions energy: -814.036 where: short stacking energy: -328.212 Base-Backbone interact. energy: -0.859 local terms energy: -335.848023 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -72.230 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -99.941 Dist. restrs. and SS energy: 47.751 (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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1050.313328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.313328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.002371 (E_RNA) where: Base-Base interactions energy: -767.193 where: short stacking energy: -309.741 Base-Backbone interact. energy: -1.462 local terms energy: -321.347464 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: 39.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1449.350428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.350428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.297414 (E_RNA) where: Base-Base interactions energy: -1046.901 where: short stacking energy: -432.080 Base-Backbone interact. energy: -2.108 local terms energy: -445.287950 where: bonds (distance) C4'-P energy: -76.519 bonds (distance) P-C4' energy: -83.777 flat angles C4'-P-C4' energy: -93.936 flat angles P-C4'-P energy: -65.598 tors. eta vs tors. theta energy: -125.459 Dist. restrs. and SS energy: 44.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1402.951205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.951205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.283172 (E_RNA) where: Base-Base interactions energy: -1011.759 where: short stacking energy: -425.923 Base-Backbone interact. energy: -2.639 local terms energy: -434.885291 where: bonds (distance) C4'-P energy: -77.718 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -87.489 flat angles P-C4'-P energy: -60.715 tors. eta vs tors. theta energy: -134.794 Dist. restrs. and SS energy: 46.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1365.535031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.535031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.306501 (E_RNA) where: Base-Base interactions energy: -1010.898 where: short stacking energy: -418.986 Base-Backbone interact. energy: -2.110 local terms energy: -405.299295 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -71.268 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -128.838 Dist. restrs. and SS energy: 52.771 (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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1308.969626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.969626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.235788 (E_RNA) where: Base-Base interactions energy: -953.630 where: short stacking energy: -390.910 Base-Backbone interact. energy: -2.584 local terms energy: -397.021635 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -82.910 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -118.022 Dist. restrs. and SS energy: 44.266 (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: 111 Temperature: 1.100000 Total energy: -1274.373891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.373891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.516964 (E_RNA) where: Base-Base interactions energy: -917.213 where: short stacking energy: -385.013 Base-Backbone interact. energy: 0.731 local terms energy: -407.034934 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -86.257 flat angles P-C4'-P energy: -56.885 tors. eta vs tors. theta energy: -117.968 Dist. restrs. and SS energy: 49.143 (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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1263.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.179014 (E_RNA) where: Base-Base interactions energy: -925.987 where: short stacking energy: -374.300 Base-Backbone interact. energy: -0.710 local terms energy: -390.482636 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -125.488 Dist. restrs. and SS energy: 53.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1224.517329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.517329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.477252 (E_RNA) where: Base-Base interactions energy: -905.292 where: short stacking energy: -371.857 Base-Backbone interact. energy: 0.631 local terms energy: -359.816771 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -116.046 Dist. restrs. and SS energy: 39.960 (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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1192.996357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.996357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.087453 (E_RNA) where: Base-Base interactions energy: -884.433 where: short stacking energy: -358.507 Base-Backbone interact. energy: -1.142 local terms energy: -356.512593 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -108.419 Dist. restrs. and SS energy: 49.091 (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: 111 Temperature: 1.300000 Total energy: -1123.831955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.831955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.733422 (E_RNA) where: Base-Base interactions energy: -809.820 where: short stacking energy: -337.878 Base-Backbone interact. energy: 0.019 local terms energy: -357.932257 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -78.487 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -104.511 Dist. restrs. and SS energy: 43.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1069.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.236676 (E_RNA) where: Base-Base interactions energy: -769.835 where: short stacking energy: -299.164 Base-Backbone interact. energy: -0.554 local terms energy: -343.847050 where: bonds (distance) C4'-P energy: -68.488 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -78.291 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -93.010 Dist. restrs. and SS energy: 44.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1417.062337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.062337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.276157 (E_RNA) where: Base-Base interactions energy: -1025.343 where: short stacking energy: -418.620 Base-Backbone interact. energy: -3.718 local terms energy: -443.215688 where: bonds (distance) C4'-P energy: -72.495 bonds (distance) P-C4' energy: -81.720 flat angles C4'-P-C4' energy: -89.845 flat angles P-C4'-P energy: -68.841 tors. eta vs tors. theta energy: -130.315 Dist. restrs. and SS energy: 55.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1392.978402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.978402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.961581 (E_RNA) where: Base-Base interactions energy: -1024.358 where: short stacking energy: -431.474 Base-Backbone interact. energy: -0.284 local terms energy: -413.319937 where: bonds (distance) C4'-P energy: -69.267 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -91.778 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -128.420 Dist. restrs. and SS energy: 44.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1345.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.474973 (E_RNA) where: Base-Base interactions energy: -979.351 where: short stacking energy: -392.512 Base-Backbone interact. energy: -2.450 local terms energy: -406.674246 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -80.960 flat angles C4'-P-C4' energy: -88.578 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -117.476 Dist. restrs. and SS energy: 42.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1345.064895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.064895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.674390 (E_RNA) where: Base-Base interactions energy: -982.709 where: short stacking energy: -408.591 Base-Backbone interact. energy: -0.610 local terms energy: -416.355940 where: bonds (distance) C4'-P energy: -77.154 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -87.147 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -133.897 Dist. restrs. and SS energy: 54.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1290.056097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.056097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.237444 (E_RNA) where: Base-Base interactions energy: -944.238 where: short stacking energy: -377.962 Base-Backbone interact. energy: -0.592 local terms energy: -395.407347 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -76.958 flat angles C4'-P-C4' energy: -80.674 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -122.344 Dist. restrs. and SS energy: 50.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1255.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.634512 (E_RNA) where: Base-Base interactions energy: -909.876 where: short stacking energy: -370.571 Base-Backbone interact. energy: -0.064 local terms energy: -387.693719 where: bonds (distance) C4'-P energy: -73.729 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -80.180 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -118.127 Dist. restrs. and SS energy: 42.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1258.372559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.372559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.073735 (E_RNA) where: Base-Base interactions energy: -918.057 where: short stacking energy: -363.298 Base-Backbone interact. energy: -1.593 local terms energy: -379.424101 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -77.048 flat angles C4'-P-C4' energy: -89.458 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -110.458 Dist. restrs. and SS energy: 40.701 (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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1195.841493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.841493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.066233 (E_RNA) where: Base-Base interactions energy: -883.107 where: short stacking energy: -359.393 Base-Backbone interact. energy: 2.661 local terms energy: -363.621188 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -73.205 flat angles C4'-P-C4' energy: -71.757 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -102.041 Dist. restrs. and SS energy: 48.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1130.632519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.632519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.229912 (E_RNA) where: Base-Base interactions energy: -824.447 where: short stacking energy: -339.775 Base-Backbone interact. energy: -1.947 local terms energy: -344.836745 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -97.686 Dist. restrs. and SS energy: 40.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1019.674311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.674311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.599103 (E_RNA) where: Base-Base interactions energy: -771.759 where: short stacking energy: -300.706 Base-Backbone interact. energy: -1.157 local terms energy: -292.683152 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -61.931 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -85.392 Dist. restrs. and SS energy: 45.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1421.789415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.789415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.995005 (E_RNA) where: Base-Base interactions energy: -1051.486 where: short stacking energy: -430.738 Base-Backbone interact. energy: -2.297 local terms energy: -416.211888 where: bonds (distance) C4'-P energy: -72.534 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -86.579 flat angles P-C4'-P energy: -63.808 tors. eta vs tors. theta energy: -126.859 Dist. restrs. and SS energy: 48.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1401.939779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.939779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.890772 (E_RNA) where: Base-Base interactions energy: -1003.528 where: short stacking energy: -408.740 Base-Backbone interact. energy: -1.352 local terms energy: -442.010889 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -87.453 flat angles P-C4'-P energy: -70.561 tors. eta vs tors. theta energy: -129.217 Dist. restrs. and SS energy: 44.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1341.110591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.110591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.256939 (E_RNA) where: Base-Base interactions energy: -985.123 where: short stacking energy: -398.921 Base-Backbone interact. energy: -0.236 local terms energy: -398.898233 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -71.266 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -63.571 tors. eta vs tors. theta energy: -118.768 Dist. restrs. and SS energy: 43.146 (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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1338.830573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.830573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.000733 (E_RNA) where: Base-Base interactions energy: -989.085 where: short stacking energy: -409.777 Base-Backbone interact. energy: -0.915 local terms energy: -406.001347 where: bonds (distance) C4'-P energy: -65.407 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -85.124 flat angles P-C4'-P energy: -58.347 tors. eta vs tors. theta energy: -126.930 Dist. restrs. and SS energy: 57.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1306.479339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.479339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.084535 (E_RNA) where: Base-Base interactions energy: -962.703 where: short stacking energy: -402.255 Base-Backbone interact. energy: 0.352 local terms energy: -392.733669 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -71.170 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -125.567 Dist. restrs. and SS energy: 48.605 (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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1249.268849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.268849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.984097 (E_RNA) where: Base-Base interactions energy: -920.559 where: short stacking energy: -367.890 Base-Backbone interact. energy: -1.299 local terms energy: -372.126225 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -77.925 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -116.729 Dist. restrs. and SS energy: 44.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1250.029751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.029751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.480838 (E_RNA) where: Base-Base interactions energy: -908.631 where: short stacking energy: -376.035 Base-Backbone interact. energy: -1.757 local terms energy: -389.092029 where: bonds (distance) C4'-P energy: -71.372 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -115.079 Dist. restrs. and SS energy: 49.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1181.223419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.223419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.999639 (E_RNA) where: Base-Base interactions energy: -854.953 where: short stacking energy: -345.947 Base-Backbone interact. energy: -3.620 local terms energy: -364.426426 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -82.995 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -105.854 Dist. restrs. and SS energy: 41.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1090.047573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.962657 (E_RNA) where: Base-Base interactions energy: -788.456 where: short stacking energy: -300.255 Base-Backbone interact. energy: -0.600 local terms energy: -337.906876 where: bonds (distance) C4'-P energy: -68.020 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -93.573 Dist. restrs. and SS energy: 36.915 (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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1025.891783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.891783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.821210 (E_RNA) where: Base-Base interactions energy: -763.385 where: short stacking energy: -309.711 Base-Backbone interact. energy: -0.320 local terms energy: -310.115935 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -84.375 Dist. restrs. and SS energy: 47.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1425.689716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.689716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.993327 (E_RNA) where: Base-Base interactions energy: -1050.940 where: short stacking energy: -431.712 Base-Backbone interact. energy: 3.821 local terms energy: -433.873988 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -70.797 flat angles C4'-P-C4' energy: -95.535 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -132.157 Dist. restrs. and SS energy: 55.304 (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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1394.864548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.864548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.254300 (E_RNA) where: Base-Base interactions energy: -1004.584 where: short stacking energy: -418.981 Base-Backbone interact. energy: 0.093 local terms energy: -435.762790 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -85.018 flat angles C4'-P-C4' energy: -92.073 flat angles P-C4'-P energy: -70.731 tors. eta vs tors. theta energy: -115.732 Dist. restrs. and SS energy: 45.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1335.048840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.048840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.515666 (E_RNA) where: Base-Base interactions energy: -975.758 where: short stacking energy: -396.129 Base-Backbone interact. energy: -0.701 local terms energy: -409.056625 where: bonds (distance) C4'-P energy: -75.441 bonds (distance) P-C4' energy: -68.663 flat angles C4'-P-C4' energy: -84.352 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -125.609 Dist. restrs. and SS energy: 50.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1325.886157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.886157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.251639 (E_RNA) where: Base-Base interactions energy: -977.269 where: short stacking energy: -410.855 Base-Backbone interact. energy: 0.174 local terms energy: -404.156409 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -74.470 flat angles C4'-P-C4' energy: -85.533 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -125.596 Dist. restrs. and SS energy: 55.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1287.845653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.845653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.944455 (E_RNA) where: Base-Base interactions energy: -941.073 where: short stacking energy: -383.964 Base-Backbone interact. energy: -2.569 local terms energy: -392.302197 where: bonds (distance) C4'-P energy: -66.407 bonds (distance) P-C4' energy: -76.118 flat angles C4'-P-C4' energy: -88.372 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -117.104 Dist. restrs. and SS energy: 48.099 (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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1322.240465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.240465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.439102 (E_RNA) where: Base-Base interactions energy: -985.561 where: short stacking energy: -391.716 Base-Backbone interact. energy: 3.105 local terms energy: -390.982582 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -84.512 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -120.753 Dist. restrs. and SS energy: 51.199 (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: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1222.429285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.429285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.100302 (E_RNA) where: Base-Base interactions energy: -890.699 where: short stacking energy: -354.092 Base-Backbone interact. energy: -1.714 local terms energy: -380.687005 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -77.307 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -116.426 Dist. restrs. and SS energy: 50.671 (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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1162.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.167732 (E_RNA) where: Base-Base interactions energy: -889.923 where: short stacking energy: -371.490 Base-Backbone interact. energy: 1.060 local terms energy: -325.304133 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -107.849 Dist. restrs. and SS energy: 51.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1055.707431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.707431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.386455 (E_RNA) where: Base-Base interactions energy: -751.194 where: short stacking energy: -301.933 Base-Backbone interact. energy: -0.033 local terms energy: -332.159874 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -85.006 Dist. restrs. and SS energy: 27.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1043.696391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.696391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.433396 (E_RNA) where: Base-Base interactions energy: -758.238 where: short stacking energy: -283.789 Base-Backbone interact. energy: 0.431 local terms energy: -322.626094 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -92.498 Dist. restrs. and SS energy: 36.737 (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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1424.053664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.053664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.270627 (E_RNA) where: Base-Base interactions energy: -1039.771 where: short stacking energy: -420.694 Base-Backbone interact. energy: -0.897 local terms energy: -429.602787 where: bonds (distance) C4'-P energy: -73.542 bonds (distance) P-C4' energy: -78.167 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -131.519 Dist. restrs. and SS energy: 46.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1394.643167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.643167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.269735 (E_RNA) where: Base-Base interactions energy: -1006.808 where: short stacking energy: -402.031 Base-Backbone interact. energy: -2.267 local terms energy: -429.194549 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -77.263 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -63.599 tors. eta vs tors. theta energy: -131.824 Dist. restrs. and SS energy: 43.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1340.863343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.863343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.508751 (E_RNA) where: Base-Base interactions energy: -985.832 where: short stacking energy: -394.984 Base-Backbone interact. energy: -1.169 local terms energy: -403.507976 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -91.233 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -128.918 Dist. restrs. and SS energy: 49.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1332.562695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.562695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.177230 (E_RNA) where: Base-Base interactions energy: -970.850 where: short stacking energy: -401.951 Base-Backbone interact. energy: -2.145 local terms energy: -415.182421 where: bonds (distance) C4'-P energy: -74.178 bonds (distance) P-C4' energy: -78.021 flat angles C4'-P-C4' energy: -86.442 flat angles P-C4'-P energy: -51.204 tors. eta vs tors. theta energy: -125.337 Dist. restrs. and SS energy: 55.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1264.758446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.758446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.332540 (E_RNA) where: Base-Base interactions energy: -913.096 where: short stacking energy: -362.793 Base-Backbone interact. energy: -2.286 local terms energy: -395.951262 where: bonds (distance) C4'-P energy: -67.079 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -86.318 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -122.284 Dist. restrs. and SS energy: 46.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1300.475071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.475071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.918276 (E_RNA) where: Base-Base interactions energy: -959.084 where: short stacking energy: -381.983 Base-Backbone interact. energy: -1.753 local terms energy: -390.081421 where: bonds (distance) C4'-P energy: -70.073 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -85.682 flat angles P-C4'-P energy: -55.661 tors. eta vs tors. theta energy: -124.597 Dist. restrs. and SS energy: 50.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1231.018496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.018496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.910395 (E_RNA) where: Base-Base interactions energy: -917.808 where: short stacking energy: -366.725 Base-Backbone interact. energy: 2.030 local terms energy: -364.132468 where: bonds (distance) C4'-P energy: -70.578 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -83.694 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -113.199 Dist. restrs. and SS energy: 48.892 (S_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: 115 Temperature: 1.250000 Total energy: -1176.136425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.136425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.799290 (E_RNA) where: Base-Base interactions energy: -865.490 where: short stacking energy: -334.320 Base-Backbone interact. energy: -0.151 local terms energy: -351.158519 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -69.528 flat angles C4'-P-C4' energy: -69.104 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -107.247 Dist. restrs. and SS energy: 40.663 (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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1027.161935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.161935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.037477 (E_RNA) where: Base-Base interactions energy: -723.325 where: short stacking energy: -318.345 Base-Backbone interact. energy: 1.669 local terms energy: -338.380922 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: 32.876 (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: 115 Temperature: 1.350000 Total energy: -1036.116285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.116285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.202361 (E_RNA) where: Base-Base interactions energy: -739.481 where: short stacking energy: -300.010 Base-Backbone interact. energy: 1.985 local terms energy: -338.707008 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -79.793 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -86.801 Dist. restrs. and SS energy: 40.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1412.153283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.153283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.786011 (E_RNA) where: Base-Base interactions energy: -1026.764 where: short stacking energy: -414.890 Base-Backbone interact. energy: -1.069 local terms energy: -432.953475 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -90.268 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -127.824 Dist. restrs. and SS energy: 48.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1384.839287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.839287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.857129 (E_RNA) where: Base-Base interactions energy: -1000.991 where: short stacking energy: -418.854 Base-Backbone interact. energy: -1.790 local terms energy: -422.076284 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -89.360 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -124.835 Dist. restrs. and SS energy: 40.018 (S_DIST_RNA) chem. 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: -1359.577108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.577108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.062878 (E_RNA) where: Base-Base interactions energy: -983.588 where: short stacking energy: -410.743 Base-Backbone interact. energy: -1.388 local terms energy: -427.086545 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -77.918 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -62.402 tors. eta vs tors. theta energy: -125.881 Dist. restrs. and SS energy: 52.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1330.632118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.632118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.364397 (E_RNA) where: Base-Base interactions energy: -978.557 where: short stacking energy: -385.992 Base-Backbone interact. energy: 2.266 local terms energy: -399.072963 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -76.463 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -125.383 Dist. restrs. and SS energy: 44.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1336.032353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.032353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.824626 (E_RNA) where: Base-Base interactions energy: -989.272 where: short stacking energy: -402.717 Base-Backbone interact. energy: -2.691 local terms energy: -396.860841 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -70.614 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -58.695 tors. eta vs tors. theta energy: -126.803 Dist. restrs. and SS energy: 52.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1261.562968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.562968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.026782 (E_RNA) where: Base-Base interactions energy: -929.678 where: short stacking energy: -382.168 Base-Backbone interact. energy: -3.034 local terms energy: -374.315428 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -84.081 flat angles P-C4'-P energy: -54.979 tors. eta vs tors. theta energy: -118.908 Dist. restrs. and SS energy: 45.464 (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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1260.002410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.002410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.110555 (E_RNA) where: Base-Base interactions energy: -947.621 where: short stacking energy: -382.488 Base-Backbone interact. energy: -1.351 local terms energy: -357.138549 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -117.326 Dist. restrs. and SS energy: 46.108 (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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1177.254677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.254677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.374310 (E_RNA) where: Base-Base interactions energy: -858.149 where: short stacking energy: -361.264 Base-Backbone interact. energy: -1.744 local terms energy: -371.481237 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -107.995 Dist. restrs. and SS energy: 54.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1073.716396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.716396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.787358 (E_RNA) where: Base-Base interactions energy: -781.303 where: short stacking energy: -346.360 Base-Backbone interact. energy: 0.381 local terms energy: -328.865778 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -96.981 Dist. restrs. and SS energy: 36.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1046.655499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.655499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.064449 (E_RNA) where: Base-Base interactions energy: -766.382 where: short stacking energy: -311.205 Base-Backbone interact. energy: -0.753 local terms energy: -323.929317 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -86.832 Dist. restrs. and SS energy: 44.409 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1409.220340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.220340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.095170 (E_RNA) where: Base-Base interactions energy: -1035.131 where: short stacking energy: -427.261 Base-Backbone interact. energy: -3.195 local terms energy: -421.768898 where: bonds (distance) C4'-P energy: -76.376 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -85.934 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -128.603 Dist. restrs. and SS energy: 50.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1386.466018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.466018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.405559 (E_RNA) where: Base-Base interactions energy: -1016.444 where: short stacking energy: -413.419 Base-Backbone interact. energy: -0.235 local terms energy: -420.726338 where: bonds (distance) C4'-P energy: -76.036 bonds (distance) P-C4' energy: -79.188 flat angles C4'-P-C4' energy: -87.083 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -125.324 Dist. restrs. and SS energy: 50.940 (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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1350.881868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.881868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.812184 (E_RNA) where: Base-Base interactions energy: -979.339 where: short stacking energy: -391.474 Base-Backbone interact. energy: -1.768 local terms energy: -409.704884 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -83.782 flat angles P-C4'-P energy: -63.491 tors. eta vs tors. theta energy: -120.366 Dist. restrs. and SS energy: 39.930 (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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1378.481282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.481282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.885697 (E_RNA) where: Base-Base interactions energy: -1017.575 where: short stacking energy: -410.314 Base-Backbone interact. energy: -2.677 local terms energy: -410.633086 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -82.066 flat angles P-C4'-P energy: -64.987 tors. eta vs tors. theta energy: -125.616 Dist. restrs. and SS energy: 52.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1281.485817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.485817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.635330 (E_RNA) where: Base-Base interactions energy: -925.031 where: short stacking energy: -380.474 Base-Backbone interact. energy: 0.514 local terms energy: -396.118739 where: bonds (distance) C4'-P energy: -66.478 bonds (distance) P-C4' energy: -84.843 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -108.558 Dist. restrs. and SS energy: 39.150 (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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1248.677250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.677250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.043505 (E_RNA) where: Base-Base interactions energy: -920.730 where: short stacking energy: -370.272 Base-Backbone interact. energy: 5.853 local terms energy: -374.166025 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -112.366 Dist. restrs. and SS energy: 40.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1191.375834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.375834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.865644 (E_RNA) where: Base-Base interactions energy: -862.025 where: short stacking energy: -362.086 Base-Backbone interact. energy: 0.851 local terms energy: -379.691953 where: bonds (distance) C4'-P energy: -64.380 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -84.437 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -109.152 Dist. restrs. and SS energy: 49.490 (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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1175.756113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.756113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.901370 (E_RNA) where: Base-Base interactions energy: -865.292 where: short stacking energy: -351.543 Base-Backbone interact. energy: 1.981 local terms energy: -355.590234 where: bonds (distance) C4'-P energy: -68.629 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -102.938 Dist. restrs. and SS energy: 43.145 (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: 117 Temperature: 1.300000 Total energy: -1030.178227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.178227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.854355 (E_RNA) where: Base-Base interactions energy: -745.976 where: short stacking energy: -286.154 Base-Backbone interact. energy: -1.003 local terms energy: -313.875019 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -92.302 Dist. restrs. and SS energy: 30.676 (S_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: 117 Temperature: 1.350000 Total energy: -1058.730034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.730034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.165394 (E_RNA) where: Base-Base interactions energy: -779.448 where: short stacking energy: -314.722 Base-Backbone interact. energy: -0.727 local terms energy: -324.990399 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -71.259 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: 46.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1423.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.401626 (E_RNA) where: Base-Base interactions energy: -1014.066 where: short stacking energy: -423.517 Base-Backbone interact. energy: -1.388 local terms energy: -454.947691 where: bonds (distance) C4'-P energy: -86.971 bonds (distance) P-C4' energy: -84.163 flat angles C4'-P-C4' energy: -88.581 flat angles P-C4'-P energy: -63.028 tors. eta vs tors. theta energy: -132.204 Dist. restrs. and SS energy: 47.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1401.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.594452 (E_RNA) where: Base-Base interactions energy: -1037.523 where: short stacking energy: -412.858 Base-Backbone interact. energy: -0.790 local terms energy: -422.281177 where: bonds (distance) C4'-P energy: -81.004 bonds (distance) P-C4' energy: -80.515 flat angles C4'-P-C4' energy: -80.916 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: -124.030 Dist. restrs. and SS energy: 59.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1393.678539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.678539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.325708 (E_RNA) where: Base-Base interactions energy: -1031.499 where: short stacking energy: -419.307 Base-Backbone interact. energy: -1.596 local terms energy: -407.230804 where: bonds (distance) C4'-P energy: -71.383 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -86.659 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -122.330 Dist. restrs. and SS energy: 46.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1317.243406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.243406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.988763 (E_RNA) where: Base-Base interactions energy: -953.426 where: short stacking energy: -376.154 Base-Backbone interact. energy: -1.235 local terms energy: -407.327502 where: bonds (distance) C4'-P energy: -80.640 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -88.041 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -120.663 Dist. restrs. and SS energy: 44.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1287.692053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.692053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.884541 (E_RNA) where: Base-Base interactions energy: -955.948 where: short stacking energy: -385.700 Base-Backbone interact. energy: -2.159 local terms energy: -370.777377 where: bonds (distance) C4'-P energy: -74.987 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -121.329 Dist. restrs. and SS energy: 41.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1304.130341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.130341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.264856 (E_RNA) where: Base-Base interactions energy: -953.146 where: short stacking energy: -384.338 Base-Backbone interact. energy: 0.031 local terms energy: -397.149971 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -72.326 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -125.649 Dist. restrs. and SS energy: 46.135 (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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1176.524630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.524630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.752316 (E_RNA) where: Base-Base interactions energy: -854.629 where: short stacking energy: -353.902 Base-Backbone interact. energy: 1.961 local terms energy: -368.084495 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -106.638 Dist. restrs. and SS energy: 44.228 (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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1159.911825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.911825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.513267 (E_RNA) where: Base-Base interactions energy: -838.461 where: short stacking energy: -341.802 Base-Backbone interact. energy: -0.465 local terms energy: -369.587063 where: bonds (distance) C4'-P energy: -71.201 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: 48.601 (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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1079.870279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.033220 (E_RNA) where: Base-Base interactions energy: -785.364 where: short stacking energy: -311.966 Base-Backbone interact. energy: -1.757 local terms energy: -333.912523 where: bonds (distance) C4'-P energy: -72.450 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 41.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -992.933115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.933115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.194093 (E_RNA) where: Base-Base interactions energy: -725.053 where: short stacking energy: -284.001 Base-Backbone interact. energy: 1.503 local terms energy: -311.644140 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -75.029 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: 42.261 (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: 119 Temperature: 0.900000 Total energy: -1413.635412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.635412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.569019 (E_RNA) where: Base-Base interactions energy: -1034.384 where: short stacking energy: -426.935 Base-Backbone interact. energy: -3.138 local terms energy: -425.046825 where: bonds (distance) C4'-P energy: -72.253 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -86.008 flat angles P-C4'-P energy: -60.566 tors. eta vs tors. theta energy: -136.754 Dist. restrs. and SS energy: 48.934 (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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1407.569950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.569950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.361417 (E_RNA) where: Base-Base interactions energy: -1018.179 where: short stacking energy: -393.698 Base-Backbone interact. energy: -0.748 local terms energy: -437.434182 where: bonds (distance) C4'-P energy: -80.097 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -69.315 tors. eta vs tors. theta energy: -127.895 Dist. restrs. and SS energy: 48.791 (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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1359.321332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.336373 (E_RNA) where: Base-Base interactions energy: -998.109 where: short stacking energy: -401.965 Base-Backbone interact. energy: -1.542 local terms energy: -415.685922 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -79.127 flat angles C4'-P-C4' energy: -81.509 flat angles P-C4'-P energy: -54.720 tors. eta vs tors. theta energy: -128.043 Dist. restrs. and SS energy: 56.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1331.330481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.330481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.910408 (E_RNA) where: Base-Base interactions energy: -968.256 where: short stacking energy: -392.454 Base-Backbone interact. energy: -1.731 local terms energy: -406.923160 where: bonds (distance) C4'-P energy: -74.162 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -93.748 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -129.777 Dist. restrs. and SS energy: 45.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1269.968789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.968789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.146151 (E_RNA) where: Base-Base interactions energy: -950.237 where: short stacking energy: -374.746 Base-Backbone interact. energy: -1.422 local terms energy: -364.487037 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -50.265 tors. eta vs tors. theta energy: -113.095 Dist. restrs. and SS energy: 46.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1265.739322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.739322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.972299 (E_RNA) where: Base-Base interactions energy: -934.790 where: short stacking energy: -364.140 Base-Backbone interact. energy: -2.441 local terms energy: -378.741327 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -115.839 Dist. restrs. and SS energy: 50.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1237.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.474347 (E_RNA) where: Base-Base interactions energy: -902.795 where: short stacking energy: -377.006 Base-Backbone interact. energy: -0.237 local terms energy: -376.441798 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -75.752 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -111.586 Dist. restrs. and SS energy: 42.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1070.968711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.968711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.473617 (E_RNA) where: Base-Base interactions energy: -785.227 where: short stacking energy: -338.754 Base-Backbone interact. energy: -0.618 local terms energy: -328.628499 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -80.826 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -99.186 Dist. restrs. and SS energy: 43.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1120.953624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.953624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.385673 (E_RNA) where: Base-Base interactions energy: -818.330 where: short stacking energy: -327.947 Base-Backbone interact. energy: -0.869 local terms energy: -352.187107 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -103.623 Dist. restrs. and SS energy: 50.432 (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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -995.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.899334 (E_RNA) where: Base-Base interactions energy: -713.483 where: short stacking energy: -306.821 Base-Backbone interact. energy: 7.011 local terms energy: -326.427361 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -91.862 Dist. restrs. and SS energy: 37.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1423.598417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.598417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.115162 (E_RNA) where: Base-Base interactions energy: -1025.086 where: short stacking energy: -420.903 Base-Backbone interact. energy: 0.077 local terms energy: -443.105661 where: bonds (distance) C4'-P energy: -85.714 bonds (distance) P-C4' energy: -80.571 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -65.885 tors. eta vs tors. theta energy: -132.620 Dist. restrs. and SS energy: 44.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1412.299718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.299718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.355146 (E_RNA) where: Base-Base interactions energy: -1040.675 where: short stacking energy: -404.555 Base-Backbone interact. energy: 0.259 local terms energy: -425.938883 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -76.263 flat angles C4'-P-C4' energy: -80.243 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -126.788 Dist. restrs. and SS energy: 54.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1350.718964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.718964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.083408 (E_RNA) where: Base-Base interactions energy: -986.327 where: short stacking energy: -394.163 Base-Backbone interact. energy: 0.809 local terms energy: -410.565535 where: bonds (distance) C4'-P energy: -72.982 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -84.319 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -122.542 Dist. restrs. and SS energy: 45.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1332.076657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.076657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.138762 (E_RNA) where: Base-Base interactions energy: -987.561 where: short stacking energy: -407.925 Base-Backbone interact. energy: -1.833 local terms energy: -392.744416 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -70.372 flat angles C4'-P-C4' energy: -81.797 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -119.800 Dist. restrs. and SS energy: 50.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1276.567197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.567197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.594864 (E_RNA) where: Base-Base interactions energy: -941.936 where: short stacking energy: -362.071 Base-Backbone interact. energy: -3.688 local terms energy: -377.970921 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -86.676 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -112.649 Dist. restrs. and SS energy: 47.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1276.820739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.820739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.865890 (E_RNA) where: Base-Base interactions energy: -926.235 where: short stacking energy: -378.356 Base-Backbone interact. energy: -1.228 local terms energy: -393.402863 where: bonds (distance) C4'-P energy: -75.629 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -114.557 Dist. restrs. and SS energy: 44.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1218.498489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.498489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.625425 (E_RNA) where: Base-Base interactions energy: -899.331 where: short stacking energy: -370.083 Base-Backbone interact. energy: -2.283 local terms energy: -377.011023 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -82.559 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -113.768 Dist. restrs. and SS energy: 60.127 (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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1095.380188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.380188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.763838 (E_RNA) where: Base-Base interactions energy: -811.321 where: short stacking energy: -318.269 Base-Backbone interact. energy: -0.493 local terms energy: -323.949325 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -94.393 Dist. restrs. and SS energy: 40.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1131.483866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.483866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.649478 (E_RNA) where: Base-Base interactions energy: -813.545 where: short stacking energy: -339.516 Base-Backbone interact. energy: -1.512 local terms energy: -360.592039 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -108.327 Dist. restrs. and SS energy: 44.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1053.384186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.384186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.277650 (E_RNA) where: Base-Base interactions energy: -752.738 where: short stacking energy: -309.520 Base-Backbone interact. energy: 0.310 local terms energy: -335.849678 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -74.032 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -92.836 Dist. restrs. and SS energy: 34.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1426.242401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.242401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.076553 (E_RNA) where: Base-Base interactions energy: -1037.851 where: short stacking energy: -436.943 Base-Backbone interact. energy: -1.137 local terms energy: -434.088479 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -92.730 flat angles P-C4'-P energy: -65.859 tors. eta vs tors. theta energy: -132.161 Dist. restrs. and SS energy: 46.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1397.515664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.515664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.640855 (E_RNA) where: Base-Base interactions energy: -1024.632 where: short stacking energy: -413.925 Base-Backbone interact. energy: -2.769 local terms energy: -418.239440 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -72.991 flat angles C4'-P-C4' energy: -85.845 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -125.811 Dist. restrs. and SS energy: 48.125 (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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1364.309901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.309901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.235747 (E_RNA) where: Base-Base interactions energy: -983.226 where: short stacking energy: -404.344 Base-Backbone interact. energy: 1.371 local terms energy: -428.381284 where: bonds (distance) C4'-P energy: -76.313 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -89.033 flat angles P-C4'-P energy: -69.393 tors. eta vs tors. theta energy: -124.702 Dist. restrs. and SS energy: 45.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1315.796506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.796506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.794152 (E_RNA) where: Base-Base interactions energy: -988.823 where: short stacking energy: -392.401 Base-Backbone interact. energy: -0.845 local terms energy: -389.125727 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -126.286 Dist. restrs. and SS energy: 62.998 (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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1286.726017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.726017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.390199 (E_RNA) where: Base-Base interactions energy: -928.842 where: short stacking energy: -389.519 Base-Backbone interact. energy: -0.014 local terms energy: -407.534353 where: bonds (distance) C4'-P energy: -81.214 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -55.804 tors. eta vs tors. theta energy: -122.891 Dist. restrs. and SS energy: 49.664 (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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1292.701872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.701872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.046565 (E_RNA) where: Base-Base interactions energy: -940.521 where: short stacking energy: -400.207 Base-Backbone interact. energy: 2.059 local terms energy: -393.584711 where: bonds (distance) C4'-P energy: -72.926 bonds (distance) P-C4' energy: -61.313 flat angles C4'-P-C4' energy: -84.223 flat angles P-C4'-P energy: -54.467 tors. eta vs tors. theta energy: -120.656 Dist. restrs. and SS energy: 39.345 (S_DIST_RNA) chem. 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: -1197.848376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.848376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.203023 (E_RNA) where: Base-Base interactions energy: -896.380 where: short stacking energy: -353.732 Base-Backbone interact. energy: -1.021 local terms energy: -350.801734 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -74.336 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -109.416 Dist. restrs. and SS energy: 50.355 (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: 121 Temperature: 1.250000 Total energy: -1139.158350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.158350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.092795 (E_RNA) where: Base-Base interactions energy: -821.827 where: short stacking energy: -340.253 Base-Backbone interact. energy: 1.069 local terms energy: -364.334772 where: bonds (distance) C4'-P energy: -69.788 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -95.959 Dist. restrs. and SS energy: 45.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1125.454568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.454568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.764135 (E_RNA) where: Base-Base interactions energy: -816.835 where: short stacking energy: -329.856 Base-Backbone interact. energy: -0.270 local terms energy: -349.658636 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -83.355 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -99.609 Dist. restrs. and SS energy: 41.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1143.807697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.807697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.121151 (E_RNA) where: Base-Base interactions energy: -832.384 where: short stacking energy: -321.997 Base-Backbone interact. energy: -0.838 local terms energy: -361.899091 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -112.993 Dist. restrs. and SS energy: 51.313 (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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1436.488745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.488745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.482101 (E_RNA) where: Base-Base interactions energy: -1050.109 where: short stacking energy: -432.563 Base-Backbone interact. energy: -1.415 local terms energy: -428.958272 where: bonds (distance) C4'-P energy: -84.159 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -86.633 flat angles P-C4'-P energy: -59.526 tors. eta vs tors. theta energy: -128.468 Dist. restrs. and SS energy: 43.993 (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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1409.689925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.689925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.743268 (E_RNA) where: Base-Base interactions energy: -1035.140 where: short stacking energy: -416.973 Base-Backbone interact. energy: -1.677 local terms energy: -428.926279 where: bonds (distance) C4'-P energy: -80.923 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -88.746 flat angles P-C4'-P energy: -61.739 tors. eta vs tors. theta energy: -129.159 Dist. restrs. and SS energy: 56.053 (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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1362.764234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.764234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.319699 (E_RNA) where: Base-Base interactions energy: -984.479 where: short stacking energy: -406.225 Base-Backbone interact. energy: -1.831 local terms energy: -417.010122 where: bonds (distance) C4'-P energy: -66.639 bonds (distance) P-C4' energy: -78.688 flat angles C4'-P-C4' energy: -87.784 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -129.035 Dist. restrs. and SS energy: 40.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1322.170816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.170816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.435683 (E_RNA) where: Base-Base interactions energy: -974.764 where: short stacking energy: -383.755 Base-Backbone interact. energy: -2.235 local terms energy: -403.435955 where: bonds (distance) C4'-P energy: -67.305 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -80.252 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -122.181 Dist. restrs. and SS energy: 58.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1263.893448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.893448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.180303 (E_RNA) where: Base-Base interactions energy: -942.650 where: short stacking energy: -383.045 Base-Backbone interact. energy: 0.084 local terms energy: -372.613803 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -111.733 Dist. restrs. and SS energy: 51.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1246.938214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.938214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.773503 (E_RNA) where: Base-Base interactions energy: -911.765 where: short stacking energy: -363.992 Base-Backbone interact. energy: -3.907 local terms energy: -370.101847 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -78.567 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -114.914 Dist. restrs. and SS energy: 38.835 (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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1185.466070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.466070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.042213 (E_RNA) where: Base-Base interactions energy: -883.302 where: short stacking energy: -379.198 Base-Backbone interact. energy: -0.269 local terms energy: -355.470715 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -107.810 Dist. restrs. and SS energy: 53.576 (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: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1134.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.477075 (E_RNA) where: Base-Base interactions energy: -843.280 where: short stacking energy: -336.260 Base-Backbone interact. energy: -0.363 local terms energy: -334.834291 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -103.238 Dist. restrs. and SS energy: 44.413 (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: 122 Temperature: 1.300000 Total energy: -1157.869059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.869059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.022709 (E_RNA) where: Base-Base interactions energy: -858.204 where: short stacking energy: -328.226 Base-Backbone interact. energy: -2.013 local terms energy: -336.805802 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -72.390 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -102.585 Dist. restrs. and SS energy: 39.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1100.469807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.469807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.588415 (E_RNA) where: Base-Base interactions energy: -827.303 where: short stacking energy: -339.360 Base-Backbone interact. energy: 0.405 local terms energy: -318.690648 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -99.906 Dist. restrs. and SS energy: 45.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1433.226383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.226383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.039571 (E_RNA) where: Base-Base interactions energy: -1021.745 where: short stacking energy: -427.989 Base-Backbone interact. energy: -2.883 local terms energy: -455.411764 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -88.322 flat angles C4'-P-C4' energy: -85.824 flat angles P-C4'-P energy: -65.694 tors. eta vs tors. theta energy: -137.845 Dist. restrs. and SS energy: 46.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1416.260852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.260852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.808992 (E_RNA) where: Base-Base interactions energy: -1022.733 where: short stacking energy: -412.525 Base-Backbone interact. energy: -2.726 local terms energy: -437.349995 where: bonds (distance) C4'-P energy: -78.421 bonds (distance) P-C4' energy: -70.382 flat angles C4'-P-C4' energy: -97.036 flat angles P-C4'-P energy: -58.937 tors. eta vs tors. theta energy: -132.573 Dist. restrs. and SS energy: 46.548 (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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1353.213409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.213409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.007518 (E_RNA) where: Base-Base interactions energy: -977.873 where: short stacking energy: -410.624 Base-Backbone interact. energy: -0.181 local terms energy: -415.952860 where: bonds (distance) C4'-P energy: -82.145 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -86.462 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -121.140 Dist. restrs. and SS energy: 40.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1347.987444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.987444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.490586 (E_RNA) where: Base-Base interactions energy: -979.316 where: short stacking energy: -391.225 Base-Backbone interact. energy: -2.398 local terms energy: -418.776723 where: bonds (distance) C4'-P energy: -72.611 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -86.471 flat angles P-C4'-P energy: -58.227 tors. eta vs tors. theta energy: -129.002 Dist. restrs. and SS energy: 52.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1270.667703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.667703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.751660 (E_RNA) where: Base-Base interactions energy: -914.536 where: short stacking energy: -374.896 Base-Backbone interact. energy: -0.625 local terms energy: -410.591052 where: bonds (distance) C4'-P energy: -79.798 bonds (distance) P-C4' energy: -76.930 flat angles C4'-P-C4' energy: -87.014 flat angles P-C4'-P energy: -53.676 tors. eta vs tors. theta energy: -113.173 Dist. restrs. and SS energy: 55.084 (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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1272.002697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.002697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.617047 (E_RNA) where: Base-Base interactions energy: -919.392 where: short stacking energy: -401.755 Base-Backbone interact. energy: -1.670 local terms energy: -401.555076 where: bonds (distance) C4'-P energy: -73.528 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -55.469 tors. eta vs tors. theta energy: -121.959 Dist. restrs. and SS energy: 50.614 (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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1201.478321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.858093 (E_RNA) where: Base-Base interactions energy: -887.617 where: short stacking energy: -369.690 Base-Backbone interact. energy: -3.913 local terms energy: -358.327747 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -80.068 flat angles P-C4'-P energy: -60.460 tors. eta vs tors. theta energy: -96.600 Dist. restrs. and SS energy: 48.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1185.332585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.332585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.394396 (E_RNA) where: Base-Base interactions energy: -882.081 where: short stacking energy: -368.227 Base-Backbone interact. energy: 0.451 local terms energy: -355.764851 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -84.444 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -105.323 Dist. restrs. and SS energy: 52.062 (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: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1061.276047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.276047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.566108 (E_RNA) where: Base-Base interactions energy: -771.631 where: short stacking energy: -307.934 Base-Backbone interact. energy: 0.683 local terms energy: -336.618042 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: 46.290 (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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1076.241510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.241510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.831363 (E_RNA) where: Base-Base interactions energy: -812.542 where: short stacking energy: -319.092 Base-Backbone interact. energy: -1.143 local terms energy: -294.145468 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -97.572 Dist. restrs. and SS energy: 31.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1447.389442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.389442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.746791 (E_RNA) where: Base-Base interactions energy: -1064.811 where: short stacking energy: -424.277 Base-Backbone interact. energy: -2.329 local terms energy: -435.606283 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -87.009 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -133.641 Dist. restrs. and SS energy: 55.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1379.316846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.316846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.298255 (E_RNA) where: Base-Base interactions energy: -998.297 where: short stacking energy: -412.401 Base-Backbone interact. energy: -3.092 local terms energy: -425.909063 where: bonds (distance) C4'-P energy: -75.124 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -83.914 flat angles P-C4'-P energy: -61.373 tors. eta vs tors. theta energy: -133.552 Dist. restrs. and SS energy: 47.981 (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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1376.441720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.441720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.161176 (E_RNA) where: Base-Base interactions energy: -1010.341 where: short stacking energy: -418.524 Base-Backbone interact. energy: -0.702 local terms energy: -412.118224 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -85.709 flat angles P-C4'-P energy: -59.305 tors. eta vs tors. theta energy: -130.893 Dist. restrs. and SS energy: 46.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1345.722451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.722451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.000866 (E_RNA) where: Base-Base interactions energy: -995.466 where: short stacking energy: -413.358 Base-Backbone interact. energy: -2.631 local terms energy: -406.903978 where: bonds (distance) C4'-P energy: -68.841 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -86.612 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -127.509 Dist. restrs. and SS energy: 59.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1335.207671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.207671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.665158 (E_RNA) where: Base-Base interactions energy: -986.395 where: short stacking energy: -402.590 Base-Backbone interact. energy: -0.927 local terms energy: -390.343062 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -130.066 Dist. restrs. and SS energy: 42.457 (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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1257.882526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.882526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.897357 (E_RNA) where: Base-Base interactions energy: -940.217 where: short stacking energy: -383.995 Base-Backbone interact. energy: 0.628 local terms energy: -369.308634 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -118.443 Dist. restrs. and SS energy: 51.015 (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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1245.760593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.760593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.753629 (E_RNA) where: Base-Base interactions energy: -903.065 where: short stacking energy: -361.589 Base-Backbone interact. energy: 3.258 local terms energy: -397.946639 where: bonds (distance) C4'-P energy: -74.516 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -120.507 Dist. restrs. and SS energy: 51.993 (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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1152.199580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.199580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.949647 (E_RNA) where: Base-Base interactions energy: -841.765 where: short stacking energy: -347.217 Base-Backbone interact. energy: 3.574 local terms energy: -360.758742 where: bonds (distance) C4'-P energy: -70.138 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -113.883 Dist. restrs. and SS energy: 46.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1093.487154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.487154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.514655 (E_RNA) where: Base-Base interactions energy: -812.811 where: short stacking energy: -322.662 Base-Backbone interact. energy: -1.054 local terms energy: -329.649692 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: 50.028 (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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -995.662391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.662391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.160266 (E_RNA) where: Base-Base interactions energy: -738.635 where: short stacking energy: -293.742 Base-Backbone interact. energy: -0.149 local terms energy: -302.376385 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: 45.498 (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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1439.757422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.757422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.200250 (E_RNA) where: Base-Base interactions energy: -1053.851 where: short stacking energy: -421.907 Base-Backbone interact. energy: -2.976 local terms energy: -433.373002 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -72.112 flat angles C4'-P-C4' energy: -87.005 flat angles P-C4'-P energy: -67.310 tors. eta vs tors. theta energy: -128.933 Dist. restrs. and SS energy: 50.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1394.643952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.643952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.569033 (E_RNA) where: Base-Base interactions energy: -1021.497 where: short stacking energy: -416.382 Base-Backbone interact. energy: -2.064 local terms energy: -415.008079 where: bonds (distance) C4'-P energy: -80.230 bonds (distance) P-C4' energy: -67.198 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -61.172 tors. eta vs tors. theta energy: -124.559 Dist. restrs. and SS energy: 43.925 (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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1344.832212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.832212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.623415 (E_RNA) where: Base-Base interactions energy: -974.760 where: short stacking energy: -388.872 Base-Backbone interact. energy: -1.723 local terms energy: -409.140592 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -85.426 flat angles P-C4'-P energy: -65.523 tors. eta vs tors. theta energy: -119.633 Dist. restrs. and SS energy: 40.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1344.113899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.113899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.952371 (E_RNA) where: Base-Base interactions energy: -986.233 where: short stacking energy: -404.452 Base-Backbone interact. energy: -1.340 local terms energy: -409.379850 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -125.831 Dist. restrs. and SS energy: 52.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1306.410881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.410881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.303945 (E_RNA) where: Base-Base interactions energy: -942.015 where: short stacking energy: -386.919 Base-Backbone interact. energy: 1.801 local terms energy: -407.089404 where: bonds (distance) C4'-P energy: -75.540 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -93.578 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -119.815 Dist. restrs. and SS energy: 40.893 (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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1260.553942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.553942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.657366 (E_RNA) where: Base-Base interactions energy: -927.077 where: short stacking energy: -377.380 Base-Backbone interact. energy: 2.542 local terms energy: -381.121694 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -123.952 Dist. restrs. and SS energy: 45.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1217.234733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.234733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.853863 (E_RNA) where: Base-Base interactions energy: -886.863 where: short stacking energy: -373.795 Base-Backbone interact. energy: -0.626 local terms energy: -378.364978 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -56.699 tors. eta vs tors. theta energy: -108.928 Dist. restrs. and SS energy: 48.619 (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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1162.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.614166 (E_RNA) where: Base-Base interactions energy: -862.520 where: short stacking energy: -351.459 Base-Backbone interact. energy: -0.924 local terms energy: -336.169931 where: bonds (distance) C4'-P energy: -73.118 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -104.806 Dist. restrs. and SS energy: 36.710 (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: 125 Temperature: 1.300000 Total energy: -1099.179156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.179156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.857493 (E_RNA) where: Base-Base interactions energy: -823.492 where: short stacking energy: -333.380 Base-Backbone interact. energy: 0.181 local terms energy: -323.546301 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 47.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -996.945937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.325690 (E_RNA) where: Base-Base interactions energy: -740.759 where: short stacking energy: -301.750 Base-Backbone interact. energy: 4.353 local terms energy: -298.920018 where: bonds (distance) C4'-P energy: -70.296 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -72.090 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -80.107 Dist. restrs. and SS energy: 38.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1455.226215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.226215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.259793 (E_RNA) where: Base-Base interactions energy: -1072.098 where: short stacking energy: -430.508 Base-Backbone interact. energy: -2.102 local terms energy: -437.060120 where: bonds (distance) C4'-P energy: -75.914 bonds (distance) P-C4' energy: -74.706 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -133.039 Dist. restrs. and SS energy: 56.034 (S_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: 126 Temperature: 0.950000 Total energy: -1385.692699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.692699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.318105 (E_RNA) where: Base-Base interactions energy: -1011.129 where: short stacking energy: -411.358 Base-Backbone interact. energy: -2.555 local terms energy: -415.633300 where: bonds (distance) C4'-P energy: -69.473 bonds (distance) P-C4' energy: -80.101 flat angles C4'-P-C4' energy: -86.542 flat angles P-C4'-P energy: -53.879 tors. eta vs tors. theta energy: -125.639 Dist. restrs. and SS energy: 43.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1342.009714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.009714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.093505 (E_RNA) where: Base-Base interactions energy: -967.735 where: short stacking energy: -411.611 Base-Backbone interact. energy: -2.393 local terms energy: -412.965598 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -88.122 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -124.200 Dist. restrs. and SS energy: 41.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1317.537489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.537489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.327824 (E_RNA) where: Base-Base interactions energy: -959.753 where: short stacking energy: -403.228 Base-Backbone interact. energy: 0.787 local terms energy: -413.362259 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -68.556 tors. eta vs tors. theta energy: -120.298 Dist. restrs. and SS energy: 54.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1312.734237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.734237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.816264 (E_RNA) where: Base-Base interactions energy: -967.191 where: short stacking energy: -378.586 Base-Backbone interact. energy: -2.232 local terms energy: -385.394195 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -84.361 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -128.474 Dist. restrs. and SS energy: 42.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1268.905919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.905919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.788500 (E_RNA) where: Base-Base interactions energy: -922.177 where: short stacking energy: -364.126 Base-Backbone interact. energy: 1.967 local terms energy: -395.578475 where: bonds (distance) C4'-P energy: -63.717 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -88.787 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -118.624 Dist. restrs. and SS energy: 46.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1226.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.161216 (E_RNA) where: Base-Base interactions energy: -907.642 where: short stacking energy: -353.827 Base-Backbone interact. energy: 1.909 local terms energy: -373.428565 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -81.450 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -107.251 Dist. restrs. and SS energy: 52.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1129.083614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.714767 (E_RNA) where: Base-Base interactions energy: -806.256 where: short stacking energy: -334.618 Base-Backbone interact. energy: 4.239 local terms energy: -362.697037 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -79.457 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -100.550 Dist. restrs. and SS energy: 35.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1134.972904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.972904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.519298 (E_RNA) where: Base-Base interactions energy: -848.986 where: short stacking energy: -338.601 Base-Backbone interact. energy: -2.353 local terms energy: -331.180335 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -103.541 Dist. restrs. and SS energy: 47.546 (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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -988.287628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.287628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.393702 (E_RNA) where: Base-Base interactions energy: -693.508 where: short stacking energy: -292.519 Base-Backbone interact. energy: -3.689 local terms energy: -322.197148 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -46.369 tors. eta vs tors. theta energy: -90.468 Dist. restrs. and SS energy: 31.106 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1427.289058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.289058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.415168 (E_RNA) where: Base-Base interactions energy: -1034.097 where: short stacking energy: -422.800 Base-Backbone interact. energy: -0.090 local terms energy: -451.228926 where: bonds (distance) C4'-P energy: -88.399 bonds (distance) P-C4' energy: -81.186 flat angles C4'-P-C4' energy: -96.259 flat angles P-C4'-P energy: -56.943 tors. eta vs tors. theta energy: -128.442 Dist. restrs. and SS energy: 58.126 (S_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: 127 Temperature: 0.950000 Total energy: -1392.109679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.109679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.395192 (E_RNA) where: Base-Base interactions energy: -1001.764 where: short stacking energy: -418.402 Base-Backbone interact. energy: -4.396 local terms energy: -432.234887 where: bonds (distance) C4'-P energy: -76.295 bonds (distance) P-C4' energy: -76.386 flat angles C4'-P-C4' energy: -86.019 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -136.373 Dist. restrs. and SS energy: 46.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1352.027593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.027593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.998002 (E_RNA) where: Base-Base interactions energy: -979.305 where: short stacking energy: -396.658 Base-Backbone interact. energy: -2.660 local terms energy: -413.032878 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -76.716 flat angles C4'-P-C4' energy: -87.049 flat angles P-C4'-P energy: -59.351 tors. eta vs tors. theta energy: -130.196 Dist. restrs. and SS energy: 42.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1326.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.206484 (E_RNA) where: Base-Base interactions energy: -960.767 where: short stacking energy: -426.129 Base-Backbone interact. energy: -0.663 local terms energy: -407.776389 where: bonds (distance) C4'-P energy: -72.725 bonds (distance) P-C4' energy: -67.408 flat angles C4'-P-C4' energy: -81.807 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -126.502 Dist. restrs. and SS energy: 42.257 (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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1329.343282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.343282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.137551 (E_RNA) where: Base-Base interactions energy: -967.068 where: short stacking energy: -402.991 Base-Backbone interact. energy: -0.737 local terms energy: -408.332600 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -63.950 tors. eta vs tors. theta energy: -128.322 Dist. restrs. and SS energy: 46.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1281.267473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.267473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.711324 (E_RNA) where: Base-Base interactions energy: -952.602 where: short stacking energy: -374.937 Base-Backbone interact. energy: -2.027 local terms energy: -375.082680 where: bonds (distance) C4'-P energy: -65.123 bonds (distance) P-C4' energy: -70.692 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -114.654 Dist. restrs. and SS energy: 48.444 (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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1239.117089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.117089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.237456 (E_RNA) where: Base-Base interactions energy: -885.155 where: short stacking energy: -348.320 Base-Backbone interact. energy: -0.881 local terms energy: -398.200976 where: bonds (distance) C4'-P energy: -72.600 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -77.669 flat angles P-C4'-P energy: -61.581 tors. eta vs tors. theta energy: -111.478 Dist. restrs. and SS energy: 45.120 (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: 127 Temperature: 1.250000 Total energy: -1119.390779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.390779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.324787 (E_RNA) where: Base-Base interactions energy: -803.421 where: short stacking energy: -324.157 Base-Backbone interact. energy: -2.217 local terms energy: -353.687409 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -77.462 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -106.077 Dist. restrs. and SS energy: 39.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1135.212244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.212244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.435610 (E_RNA) where: Base-Base interactions energy: -820.088 where: short stacking energy: -334.483 Base-Backbone interact. energy: 1.721 local terms energy: -366.069100 where: bonds (distance) C4'-P energy: -71.894 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -108.759 Dist. restrs. and SS energy: 49.223 (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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -950.609036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.609036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.804639 (E_RNA) where: Base-Base interactions energy: -651.204 where: short stacking energy: -258.960 Base-Backbone interact. energy: -0.834 local terms energy: -333.767035 where: bonds (distance) C4'-P energy: -78.445 bonds (distance) P-C4' energy: -71.921 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: 35.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1409.273775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.273775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.222750 (E_RNA) where: Base-Base interactions energy: -1002.286 where: short stacking energy: -408.040 Base-Backbone interact. energy: -1.481 local terms energy: -449.456384 where: bonds (distance) C4'-P energy: -79.415 bonds (distance) P-C4' energy: -83.685 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -68.368 tors. eta vs tors. theta energy: -133.118 Dist. restrs. and SS energy: 43.949 (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: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1422.183691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.183691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.101437 (E_RNA) where: Base-Base interactions energy: -1037.205 where: short stacking energy: -417.370 Base-Backbone interact. energy: -2.677 local terms energy: -431.219553 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -75.527 flat angles C4'-P-C4' energy: -88.987 flat angles P-C4'-P energy: -66.921 tors. eta vs tors. theta energy: -128.815 Dist. restrs. and SS energy: 48.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1363.656383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.656383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.729686 (E_RNA) where: Base-Base interactions energy: -1011.293 where: short stacking energy: -421.144 Base-Backbone interact. energy: -1.349 local terms energy: -398.087113 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -70.178 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -126.763 Dist. restrs. and SS energy: 47.073 (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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1323.025729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.929923 (E_RNA) where: Base-Base interactions energy: -955.364 where: short stacking energy: -394.063 Base-Backbone interact. energy: 0.390 local terms energy: -410.956419 where: bonds (distance) C4'-P energy: -71.949 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -86.124 flat angles P-C4'-P energy: -59.157 tors. eta vs tors. theta energy: -124.675 Dist. restrs. and SS energy: 42.904 (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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1314.548029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.548029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.896202 (E_RNA) where: Base-Base interactions energy: -966.658 where: short stacking energy: -397.537 Base-Backbone interact. energy: 0.907 local terms energy: -399.144332 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -87.315 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -129.582 Dist. restrs. and SS energy: 50.348 (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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1232.881111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.881111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.283500 (E_RNA) where: Base-Base interactions energy: -888.662 where: short stacking energy: -356.896 Base-Backbone interact. energy: 0.773 local terms energy: -394.394780 where: bonds (distance) C4'-P energy: -68.719 bonds (distance) P-C4' energy: -86.550 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -110.892 Dist. restrs. and SS energy: 49.402 (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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1268.354712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.354712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.574955 (E_RNA) where: Base-Base interactions energy: -924.386 where: short stacking energy: -377.757 Base-Backbone interact. energy: 0.202 local terms energy: -395.390804 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -91.361 flat angles P-C4'-P energy: -65.561 tors. eta vs tors. theta energy: -121.612 Dist. restrs. and SS energy: 51.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1097.921210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.921210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.082975 (E_RNA) where: Base-Base interactions energy: -770.465 where: short stacking energy: -321.630 Base-Backbone interact. energy: 4.985 local terms energy: -367.603243 where: bonds (distance) C4'-P energy: -75.879 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -100.598 Dist. restrs. and SS energy: 35.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1094.138143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.138143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.861907 (E_RNA) where: Base-Base interactions energy: -822.842 where: short stacking energy: -336.558 Base-Backbone interact. energy: -2.175 local terms energy: -314.844206 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -96.819 Dist. restrs. and SS energy: 45.724 (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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -994.767083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.767083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.399587 (E_RNA) where: Base-Base interactions energy: -722.315 where: short stacking energy: -285.269 Base-Backbone interact. energy: -1.068 local terms energy: -319.016674 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -83.797 Dist. restrs. and SS energy: 47.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1426.829017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.233785 (E_RNA) where: Base-Base interactions energy: -1033.277 where: short stacking energy: -414.180 Base-Backbone interact. energy: -2.915 local terms energy: -440.041785 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -77.125 flat angles C4'-P-C4' energy: -91.558 flat angles P-C4'-P energy: -61.863 tors. eta vs tors. theta energy: -134.814 Dist. restrs. and SS energy: 49.405 (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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1390.158661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.158661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.683726 (E_RNA) where: Base-Base interactions energy: -1014.956 where: short stacking energy: -415.133 Base-Backbone interact. energy: -2.700 local terms energy: -423.027179 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -58.317 tors. eta vs tors. theta energy: -128.483 Dist. restrs. and SS energy: 50.525 (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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1356.494002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.494002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.435992 (E_RNA) where: Base-Base interactions energy: -1000.680 where: short stacking energy: -414.289 Base-Backbone interact. energy: -1.954 local terms energy: -398.801873 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -79.790 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -126.387 Dist. restrs. and SS energy: 44.942 (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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1338.015332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.481711 (E_RNA) where: Base-Base interactions energy: -980.510 where: short stacking energy: -400.341 Base-Backbone interact. energy: -0.570 local terms energy: -413.402180 where: bonds (distance) C4'-P energy: -73.992 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -89.644 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -127.085 Dist. restrs. and SS energy: 56.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1335.805324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.805324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.129472 (E_RNA) where: Base-Base interactions energy: -974.492 where: short stacking energy: -406.944 Base-Backbone interact. energy: -0.033 local terms energy: -403.604643 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -75.279 flat angles C4'-P-C4' energy: -88.737 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -124.761 Dist. restrs. and SS energy: 42.324 (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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1261.706403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.706403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.845900 (E_RNA) where: Base-Base interactions energy: -902.864 where: short stacking energy: -382.059 Base-Backbone interact. energy: -0.331 local terms energy: -405.650827 where: bonds (distance) C4'-P energy: -77.278 bonds (distance) P-C4' energy: -70.532 flat angles C4'-P-C4' energy: -86.230 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -112.893 Dist. restrs. and SS energy: 47.139 (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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1240.873260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.873260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.683707 (E_RNA) where: Base-Base interactions energy: -921.337 where: short stacking energy: -359.469 Base-Backbone interact. energy: -1.587 local terms energy: -364.759682 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -71.749 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -114.981 Dist. restrs. and SS energy: 46.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1117.793497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.360507 (E_RNA) where: Base-Base interactions energy: -817.780 where: short stacking energy: -329.314 Base-Backbone interact. energy: 0.414 local terms energy: -343.994861 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -76.050 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -102.307 Dist. restrs. and SS energy: 43.567 (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: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1057.550615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.550615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.569688 (E_RNA) where: Base-Base interactions energy: -770.716 where: short stacking energy: -340.164 Base-Backbone interact. energy: 1.409 local terms energy: -316.262822 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -91.804 Dist. restrs. and SS energy: 28.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1002.034591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.034591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.513534 (E_RNA) where: Base-Base interactions energy: -728.629 where: short stacking energy: -284.122 Base-Backbone interact. energy: 1.835 local terms energy: -319.718660 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -84.542 Dist. restrs. and SS energy: 44.479 (S_DIST_RNA) chem. 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: -1424.690576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.690576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.165640 (E_RNA) where: Base-Base interactions energy: -1026.115 where: short stacking energy: -421.155 Base-Backbone interact. energy: -2.903 local terms energy: -447.146810 where: bonds (distance) C4'-P energy: -82.698 bonds (distance) P-C4' energy: -84.341 flat angles C4'-P-C4' energy: -90.361 flat angles P-C4'-P energy: -59.140 tors. eta vs tors. theta energy: -130.606 Dist. restrs. and SS energy: 51.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1409.049443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.049443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.737055 (E_RNA) where: Base-Base interactions energy: -1042.995 where: short stacking energy: -420.895 Base-Backbone interact. energy: -1.873 local terms energy: -413.869508 where: bonds (distance) C4'-P energy: -68.894 bonds (distance) P-C4' energy: -67.978 flat angles C4'-P-C4' energy: -82.137 flat angles P-C4'-P energy: -63.105 tors. eta vs tors. theta energy: -131.755 Dist. restrs. and SS energy: 49.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1371.985968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.260405 (E_RNA) where: Base-Base interactions energy: -1015.791 where: short stacking energy: -412.816 Base-Backbone interact. energy: 1.944 local terms energy: -409.413644 where: bonds (distance) C4'-P energy: -75.955 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -94.844 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -122.860 Dist. restrs. and SS energy: 51.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1342.152229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.328247 (E_RNA) where: Base-Base interactions energy: -980.950 where: short stacking energy: -396.131 Base-Backbone interact. energy: 0.799 local terms energy: -407.176670 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -96.403 flat angles P-C4'-P energy: -61.460 tors. eta vs tors. theta energy: -119.746 Dist. restrs. and SS energy: 45.176 (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: 130 Temperature: 1.100000 Total energy: -1303.524333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.524333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.387723 (E_RNA) where: Base-Base interactions energy: -953.969 where: short stacking energy: -403.642 Base-Backbone interact. energy: -1.701 local terms energy: -391.718320 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -125.228 Dist. restrs. and SS energy: 43.863 (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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1264.607073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.607073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.593899 (E_RNA) where: Base-Base interactions energy: -939.601 where: short stacking energy: -379.682 Base-Backbone interact. energy: -2.489 local terms energy: -367.503250 where: bonds (distance) C4'-P energy: -72.188 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -77.008 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -113.191 Dist. restrs. and SS energy: 44.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1281.031043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.031043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.471453 (E_RNA) where: Base-Base interactions energy: -947.452 where: short stacking energy: -384.332 Base-Backbone interact. energy: -0.019 local terms energy: -382.000850 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -79.365 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -122.867 Dist. restrs. and SS energy: 48.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1160.532950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.532950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.723160 (E_RNA) where: Base-Base interactions energy: -852.932 where: short stacking energy: -358.119 Base-Backbone interact. energy: -2.731 local terms energy: -354.060378 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -75.313 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -105.785 Dist. restrs. and SS energy: 49.190 (S_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: 130 Temperature: 1.300000 Total energy: -1059.159518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.159518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.691615 (E_RNA) where: Base-Base interactions energy: -760.913 where: short stacking energy: -302.619 Base-Backbone interact. energy: 0.084 local terms energy: -328.863034 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -85.172 Dist. restrs. and SS energy: 30.532 (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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -990.715453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.715453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.593610 (E_RNA) where: Base-Base interactions energy: -711.509 where: short stacking energy: -291.255 Base-Backbone interact. energy: -0.414 local terms energy: -317.670719 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -79.321 flat angles C4'-P-C4' energy: -72.598 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: 38.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1411.621530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.621530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.193174 (E_RNA) where: Base-Base interactions energy: -1040.991 where: short stacking energy: -410.997 Base-Backbone interact. energy: -0.392 local terms energy: -415.809384 where: bonds (distance) C4'-P energy: -80.543 bonds (distance) P-C4' energy: -68.024 flat angles C4'-P-C4' energy: -86.686 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -128.806 Dist. restrs. and SS energy: 45.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1405.020443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.020443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.501770 (E_RNA) where: Base-Base interactions energy: -1014.889 where: short stacking energy: -402.642 Base-Backbone interact. energy: -4.266 local terms energy: -439.346372 where: bonds (distance) C4'-P energy: -84.483 bonds (distance) P-C4' energy: -80.683 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -127.092 Dist. restrs. and SS energy: 53.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1350.267066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.267066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.049808 (E_RNA) where: Base-Base interactions energy: -986.459 where: short stacking energy: -401.556 Base-Backbone interact. energy: -0.743 local terms energy: -410.847437 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -77.251 flat angles C4'-P-C4' energy: -86.974 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -120.469 Dist. restrs. and SS energy: 47.783 (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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1301.274878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.274878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.161646 (E_RNA) where: Base-Base interactions energy: -942.167 where: short stacking energy: -410.069 Base-Backbone interact. energy: -0.511 local terms energy: -400.483710 where: bonds (distance) C4'-P energy: -70.880 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -94.884 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -119.769 Dist. restrs. and SS energy: 41.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1314.916278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.916278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.955504 (E_RNA) where: Base-Base interactions energy: -964.463 where: short stacking energy: -407.620 Base-Backbone interact. energy: 1.035 local terms energy: -394.527368 where: bonds (distance) C4'-P energy: -69.203 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -87.851 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -118.922 Dist. restrs. and SS energy: 43.039 (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: 131 Temperature: 1.150000 Total energy: -1279.939655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.939655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.366367 (E_RNA) where: Base-Base interactions energy: -955.294 where: short stacking energy: -382.003 Base-Backbone interact. energy: -1.030 local terms energy: -378.042773 where: bonds (distance) C4'-P energy: -71.563 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -77.539 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -120.907 Dist. restrs. and SS energy: 54.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1228.545686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.545686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.965319 (E_RNA) where: Base-Base interactions energy: -896.020 where: short stacking energy: -364.664 Base-Backbone interact. energy: -1.666 local terms energy: -383.279783 where: bonds (distance) C4'-P energy: -71.285 bonds (distance) P-C4' energy: -83.335 flat angles C4'-P-C4' energy: -81.459 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -99.685 Dist. restrs. and SS energy: 52.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1165.398685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.398685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.907199 (E_RNA) where: Base-Base interactions energy: -839.371 where: short stacking energy: -351.820 Base-Backbone interact. energy: 1.783 local terms energy: -374.318327 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -79.219 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -114.627 Dist. restrs. and SS energy: 46.509 (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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1082.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.529067 (E_RNA) where: Base-Base interactions energy: -759.052 where: short stacking energy: -313.284 Base-Backbone interact. energy: -0.099 local terms energy: -358.378706 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -63.095 tors. eta vs tors. theta energy: -93.921 Dist. restrs. and SS energy: 34.954 (S_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: 131 Temperature: 1.350000 Total energy: -998.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.621052 (E_RNA) where: Base-Base interactions energy: -722.516 where: short stacking energy: -303.156 Base-Backbone interact. energy: -1.054 local terms energy: -323.051018 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: 47.631 (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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1419.409776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.409776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.665582 (E_RNA) where: Base-Base interactions energy: -1032.123 where: short stacking energy: -422.475 Base-Backbone interact. energy: -1.412 local terms energy: -434.130315 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -90.110 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: -134.001 Dist. restrs. and SS energy: 48.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1412.672455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.672455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.553395 (E_RNA) where: Base-Base interactions energy: -1034.559 where: short stacking energy: -402.804 Base-Backbone interact. energy: -3.762 local terms energy: -425.232987 where: bonds (distance) C4'-P energy: -66.917 bonds (distance) P-C4' energy: -81.494 flat angles C4'-P-C4' energy: -88.346 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -128.406 Dist. restrs. and SS energy: 50.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1368.106371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.106371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.354833 (E_RNA) where: Base-Base interactions energy: -1002.132 where: short stacking energy: -410.174 Base-Backbone interact. energy: 0.716 local terms energy: -421.938840 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -78.132 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -62.228 tors. eta vs tors. theta energy: -134.675 Dist. restrs. and SS energy: 55.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1307.854509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.854509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.129585 (E_RNA) where: Base-Base interactions energy: -965.037 where: short stacking energy: -376.563 Base-Backbone interact. energy: -0.614 local terms energy: -383.478696 where: bonds (distance) C4'-P energy: -71.159 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -81.788 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -115.664 Dist. restrs. and SS energy: 41.275 (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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1279.646810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.646810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.766431 (E_RNA) where: Base-Base interactions energy: -951.656 where: short stacking energy: -394.942 Base-Backbone interact. energy: -1.453 local terms energy: -369.657087 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -81.897 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -117.702 Dist. restrs. and SS energy: 43.120 (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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1304.174931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.174931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.135871 (E_RNA) where: Base-Base interactions energy: -956.093 where: short stacking energy: -392.322 Base-Backbone interact. energy: -1.131 local terms energy: -398.911391 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -66.906 flat angles C4'-P-C4' energy: -83.625 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -126.347 Dist. restrs. and SS energy: 51.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1246.532856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.532856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.540065 (E_RNA) where: Base-Base interactions energy: -920.440 where: short stacking energy: -383.827 Base-Backbone interact. energy: -2.723 local terms energy: -370.377349 where: bonds (distance) C4'-P energy: -61.782 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -79.230 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -117.803 Dist. restrs. and SS energy: 47.007 (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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1116.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.556323 (E_RNA) where: Base-Base interactions energy: -800.815 where: short stacking energy: -323.833 Base-Backbone interact. energy: 1.433 local terms energy: -361.174520 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -100.439 Dist. restrs. and SS energy: 43.840 (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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1077.906026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.906026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.407307 (E_RNA) where: Base-Base interactions energy: -779.125 where: short stacking energy: -321.569 Base-Backbone interact. energy: -1.448 local terms energy: -327.834267 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -100.981 Dist. restrs. and SS energy: 30.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1013.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.686093 (E_RNA) where: Base-Base interactions energy: -724.968 where: short stacking energy: -301.411 Base-Backbone interact. energy: -0.272 local terms energy: -331.446845 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -91.677 Dist. restrs. and SS energy: 42.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1418.625455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.625455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.993702 (E_RNA) where: Base-Base interactions energy: -1024.290 where: short stacking energy: -414.349 Base-Backbone interact. energy: -1.873 local terms energy: -432.830038 where: bonds (distance) C4'-P energy: -79.030 bonds (distance) P-C4' energy: -71.759 flat angles C4'-P-C4' energy: -90.352 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -128.417 Dist. restrs. and SS energy: 40.368 (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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1417.189214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.189214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.970613 (E_RNA) where: Base-Base interactions energy: -1026.354 where: short stacking energy: -414.114 Base-Backbone interact. energy: -2.788 local terms energy: -439.828855 where: bonds (distance) C4'-P energy: -70.109 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -139.901 Dist. restrs. and SS energy: 51.781 (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: 133 Temperature: 1.000000 Total energy: -1376.991555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.991555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.772941 (E_RNA) where: Base-Base interactions energy: -999.615 where: short stacking energy: -425.266 Base-Backbone interact. energy: -4.428 local terms energy: -431.730227 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -81.680 flat angles C4'-P-C4' energy: -79.649 flat angles P-C4'-P energy: -61.959 tors. eta vs tors. theta energy: -127.879 Dist. restrs. and SS energy: 58.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1322.512389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.512389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.924329 (E_RNA) where: Base-Base interactions energy: -967.310 where: short stacking energy: -389.638 Base-Backbone interact. energy: -3.092 local terms energy: -400.521525 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -83.431 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -121.652 Dist. restrs. and SS energy: 48.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1289.897302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.897302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.455311 (E_RNA) where: Base-Base interactions energy: -929.102 where: short stacking energy: -371.275 Base-Backbone interact. energy: -0.491 local terms energy: -401.862937 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -93.782 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -114.670 Dist. restrs. and SS energy: 41.558 (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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1324.838290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.838290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.941867 (E_RNA) where: Base-Base interactions energy: -966.747 where: short stacking energy: -388.968 Base-Backbone interact. energy: -2.527 local terms energy: -405.667739 where: bonds (distance) C4'-P energy: -73.164 bonds (distance) P-C4' energy: -70.803 flat angles C4'-P-C4' energy: -77.670 flat angles P-C4'-P energy: -61.336 tors. eta vs tors. theta energy: -122.695 Dist. restrs. and SS energy: 50.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1227.963420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.963420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.287415 (E_RNA) where: Base-Base interactions energy: -890.987 where: short stacking energy: -365.445 Base-Backbone interact. energy: -0.552 local terms energy: -383.748016 where: bonds (distance) C4'-P energy: -82.058 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -101.422 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1148.060341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.060341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.761370 (E_RNA) where: Base-Base interactions energy: -817.409 where: short stacking energy: -332.410 Base-Backbone interact. energy: -0.369 local terms energy: -369.983270 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -76.050 flat angles P-C4'-P energy: -59.433 tors. eta vs tors. theta energy: -104.441 Dist. restrs. and SS energy: 39.701 (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: 133 Temperature: 1.300000 Total energy: -1112.225432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.225432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.059145 (E_RNA) where: Base-Base interactions energy: -776.171 where: short stacking energy: -319.739 Base-Backbone interact. energy: -0.702 local terms energy: -373.185923 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -85.832 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -106.353 Dist. restrs. and SS energy: 37.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1020.598165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.598165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.797527 (E_RNA) where: Base-Base interactions energy: -753.596 where: short stacking energy: -314.142 Base-Backbone interact. energy: -0.228 local terms energy: -317.974061 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -87.323 Dist. restrs. and SS energy: 51.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1410.032335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.032335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.428237 (E_RNA) where: Base-Base interactions energy: -1036.361 where: short stacking energy: -412.373 Base-Backbone interact. energy: -1.184 local terms energy: -413.883174 where: bonds (distance) C4'-P energy: -80.385 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -86.492 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -129.070 Dist. restrs. and SS energy: 41.396 (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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1416.212439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.212439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.287295 (E_RNA) where: Base-Base interactions energy: -1030.715 where: short stacking energy: -408.024 Base-Backbone interact. energy: 2.395 local terms energy: -441.967070 where: bonds (distance) C4'-P energy: -85.586 bonds (distance) P-C4' energy: -78.478 flat angles C4'-P-C4' energy: -92.416 flat angles P-C4'-P energy: -58.903 tors. eta vs tors. theta energy: -126.584 Dist. restrs. and SS energy: 54.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1375.270249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.270249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.068589 (E_RNA) where: Base-Base interactions energy: -1009.437 where: short stacking energy: -407.649 Base-Backbone interact. energy: -0.197 local terms energy: -428.434074 where: bonds (distance) C4'-P energy: -79.836 bonds (distance) P-C4' energy: -74.267 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -127.960 Dist. restrs. and SS energy: 62.798 (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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1311.895919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.895919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.518025 (E_RNA) where: Base-Base interactions energy: -945.704 where: short stacking energy: -382.597 Base-Backbone interact. energy: -1.309 local terms energy: -404.505203 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -91.847 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -118.075 Dist. restrs. and SS energy: 39.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1306.579653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.579653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.805358 (E_RNA) where: Base-Base interactions energy: -975.116 where: short stacking energy: -401.841 Base-Backbone interact. energy: 1.172 local terms energy: -380.861091 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -79.747 flat angles P-C4'-P energy: -56.039 tors. eta vs tors. theta energy: -118.025 Dist. restrs. and SS energy: 48.226 (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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1276.911923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.911923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.901994 (E_RNA) where: Base-Base interactions energy: -916.598 where: short stacking energy: -357.478 Base-Backbone interact. energy: -1.568 local terms energy: -401.736033 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -117.840 Dist. restrs. and SS energy: 42.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1224.347431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.347431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.004853 (E_RNA) where: Base-Base interactions energy: -918.515 where: short stacking energy: -375.031 Base-Backbone interact. energy: 5.666 local terms energy: -360.155185 where: bonds (distance) C4'-P energy: -71.989 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -78.512 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -114.300 Dist. restrs. and SS energy: 48.657 (S_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: 134 Temperature: 1.250000 Total energy: -1127.315491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.315491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.632951 (E_RNA) where: Base-Base interactions energy: -846.414 where: short stacking energy: -332.409 Base-Backbone interact. energy: -2.284 local terms energy: -343.934828 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -60.763 tors. eta vs tors. theta energy: -100.881 Dist. restrs. and SS energy: 65.317 (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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1033.226893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.226893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.597078 (E_RNA) where: Base-Base interactions energy: -736.385 where: short stacking energy: -306.784 Base-Backbone interact. energy: 1.556 local terms energy: -335.768357 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -88.661 Dist. restrs. and SS energy: 37.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1040.718266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.718266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.206458 (E_RNA) where: Base-Base interactions energy: -769.733 where: short stacking energy: -327.748 Base-Backbone interact. energy: -0.375 local terms energy: -305.099269 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -71.360 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: 34.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1426.252702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.252702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.831788 (E_RNA) where: Base-Base interactions energy: -1030.267 where: short stacking energy: -414.564 Base-Backbone interact. energy: -2.249 local terms energy: -438.315341 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -82.157 flat angles C4'-P-C4' energy: -84.329 flat angles P-C4'-P energy: -73.589 tors. eta vs tors. theta energy: -126.640 Dist. restrs. and SS energy: 44.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1384.655234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.655234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.966598 (E_RNA) where: Base-Base interactions energy: -1030.101 where: short stacking energy: -440.385 Base-Backbone interact. energy: -2.612 local terms energy: -409.253017 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -67.103 flat angles C4'-P-C4' energy: -90.498 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -129.082 Dist. restrs. and SS energy: 57.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1397.837656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.837656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.137330 (E_RNA) where: Base-Base interactions energy: -1032.261 where: short stacking energy: -410.720 Base-Backbone interact. energy: -2.928 local terms energy: -415.948445 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -90.782 flat angles P-C4'-P energy: -58.431 tors. eta vs tors. theta energy: -129.170 Dist. restrs. and SS energy: 53.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1314.566050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.566050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.622369 (E_RNA) where: Base-Base interactions energy: -951.341 where: short stacking energy: -375.636 Base-Backbone interact. energy: -2.389 local terms energy: -397.892922 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -83.344 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -110.966 Dist. restrs. and SS energy: 37.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1321.269779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.269779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.989821 (E_RNA) where: Base-Base interactions energy: -977.042 where: short stacking energy: -393.521 Base-Backbone interact. energy: -2.402 local terms energy: -395.545993 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -126.072 Dist. restrs. and SS energy: 53.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1278.782794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.782794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.936760 (E_RNA) where: Base-Base interactions energy: -938.526 where: short stacking energy: -374.066 Base-Backbone interact. energy: -3.713 local terms energy: -384.697323 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -62.444 tors. eta vs tors. theta energy: -112.926 Dist. restrs. and SS energy: 48.154 (S_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: 135 Temperature: 1.200000 Total energy: -1200.479018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.479018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.112022 (E_RNA) where: Base-Base interactions energy: -890.015 where: short stacking energy: -362.121 Base-Backbone interact. energy: -0.182 local terms energy: -356.915062 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -69.097 flat angles C4'-P-C4' energy: -76.949 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -103.931 Dist. restrs. and SS energy: 46.633 (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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1153.518968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.518968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.071693 (E_RNA) where: Base-Base interactions energy: -879.553 where: short stacking energy: -368.713 Base-Backbone interact. energy: 0.443 local terms energy: -325.961442 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -99.108 Dist. restrs. and SS energy: 51.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1049.320499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.320499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.291758 (E_RNA) where: Base-Base interactions energy: -748.090 where: short stacking energy: -316.008 Base-Backbone interact. energy: 0.346 local terms energy: -332.548270 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -93.769 Dist. restrs. and SS energy: 30.971 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1087.019351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.019351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.130912 (E_RNA) where: Base-Base interactions energy: -783.728 where: short stacking energy: -306.444 Base-Backbone interact. energy: 0.912 local terms energy: -335.314820 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -91.705 Dist. restrs. and SS energy: 31.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1421.477714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.477714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.721213 (E_RNA) where: Base-Base interactions energy: -1027.242 where: short stacking energy: -418.430 Base-Backbone interact. energy: -1.332 local terms energy: -440.146987 where: bonds (distance) C4'-P energy: -76.605 bonds (distance) P-C4' energy: -74.245 flat angles C4'-P-C4' energy: -95.416 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -134.982 Dist. restrs. and SS energy: 47.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1395.091434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.091434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.902406 (E_RNA) where: Base-Base interactions energy: -1024.780 where: short stacking energy: -439.963 Base-Backbone interact. energy: 0.142 local terms energy: -427.264508 where: bonds (distance) C4'-P energy: -76.958 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -84.878 flat angles P-C4'-P energy: -62.249 tors. eta vs tors. theta energy: -131.835 Dist. restrs. and SS energy: 56.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1396.500286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.500286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.659228 (E_RNA) where: Base-Base interactions energy: -1031.719 where: short stacking energy: -424.349 Base-Backbone interact. energy: -1.988 local terms energy: -411.951596 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -82.616 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -136.402 Dist. restrs. and SS energy: 49.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1312.569170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.569170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.831407 (E_RNA) where: Base-Base interactions energy: -951.823 where: short stacking energy: -389.462 Base-Backbone interact. energy: -1.284 local terms energy: -400.724781 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -75.461 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -123.500 Dist. restrs. and SS energy: 41.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1327.528643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.528643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.736609 (E_RNA) where: Base-Base interactions energy: -979.994 where: short stacking energy: -398.010 Base-Backbone interact. energy: 1.413 local terms energy: -398.155621 where: bonds (distance) C4'-P energy: -70.498 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -121.720 Dist. restrs. and SS energy: 49.208 (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: 136 Temperature: 1.150000 Total energy: -1263.399451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.399451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.176707 (E_RNA) where: Base-Base interactions energy: -920.549 where: short stacking energy: -383.974 Base-Backbone interact. energy: -0.982 local terms energy: -391.645888 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -81.697 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -118.331 Dist. restrs. and SS energy: 49.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1164.622459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.622459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.106219 (E_RNA) where: Base-Base interactions energy: -853.202 where: short stacking energy: -342.062 Base-Backbone interact. energy: -1.280 local terms energy: -352.623998 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -78.122 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -106.644 Dist. restrs. and SS energy: 42.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1172.848250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.848250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.678779 (E_RNA) where: Base-Base interactions energy: -874.475 where: short stacking energy: -355.414 Base-Backbone interact. energy: -1.661 local terms energy: -349.542694 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -108.782 Dist. restrs. and SS energy: 52.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1029.889657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.889657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.086773 (E_RNA) where: Base-Base interactions energy: -714.859 where: short stacking energy: -284.583 Base-Backbone interact. energy: -3.204 local terms energy: -352.023813 where: bonds (distance) C4'-P energy: -69.519 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -72.454 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -88.335 Dist. restrs. and SS energy: 40.197 (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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1110.627329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.627329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.255336 (E_RNA) where: Base-Base interactions energy: -799.776 where: short stacking energy: -348.653 Base-Backbone interact. energy: 0.694 local terms energy: -347.173553 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -108.433 Dist. restrs. and SS energy: 35.628 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1434.103457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.103457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.744115 (E_RNA) where: Base-Base interactions energy: -1032.300 where: short stacking energy: -413.375 Base-Backbone interact. energy: -2.323 local terms energy: -440.121083 where: bonds (distance) C4'-P energy: -77.611 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -85.868 flat angles P-C4'-P energy: -63.826 tors. eta vs tors. theta energy: -134.105 Dist. restrs. and SS energy: 40.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1407.882319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.882319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.786300 (E_RNA) where: Base-Base interactions energy: -1048.645 where: short stacking energy: -430.884 Base-Backbone interact. energy: -4.312 local terms energy: -406.829389 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -87.225 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -135.324 Dist. restrs. and SS energy: 51.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1360.813386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.453154 (E_RNA) where: Base-Base interactions energy: -998.113 where: short stacking energy: -413.302 Base-Backbone interact. energy: -0.744 local terms energy: -417.596595 where: bonds (distance) C4'-P energy: -75.201 bonds (distance) P-C4' energy: -82.899 flat angles C4'-P-C4' energy: -87.018 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -120.439 Dist. restrs. and SS energy: 55.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1341.150679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.150679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.327805 (E_RNA) where: Base-Base interactions energy: -975.884 where: short stacking energy: -404.396 Base-Backbone interact. energy: 0.551 local terms energy: -415.994166 where: bonds (distance) C4'-P energy: -79.855 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -89.820 flat angles P-C4'-P energy: -61.387 tors. eta vs tors. theta energy: -119.719 Dist. restrs. and SS energy: 50.177 (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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1295.467740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.467740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.430893 (E_RNA) where: Base-Base interactions energy: -935.695 where: short stacking energy: -385.211 Base-Backbone interact. energy: -2.988 local terms energy: -397.748277 where: bonds (distance) C4'-P energy: -70.627 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -85.303 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -123.287 Dist. restrs. and SS energy: 40.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1254.937674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.937674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.451747 (E_RNA) where: Base-Base interactions energy: -936.424 where: short stacking energy: -378.645 Base-Backbone interact. energy: -2.511 local terms energy: -368.516831 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -78.166 flat angles P-C4'-P energy: -57.582 tors. eta vs tors. theta energy: -114.367 Dist. restrs. and SS energy: 52.514 (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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1195.955551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.955551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.323618 (E_RNA) where: Base-Base interactions energy: -856.424 where: short stacking energy: -348.741 Base-Backbone interact. energy: 0.509 local terms energy: -393.408617 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -72.016 flat angles C4'-P-C4' energy: -84.483 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -112.996 Dist. restrs. and SS energy: 53.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1197.549049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.549049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.971457 (E_RNA) where: Base-Base interactions energy: -906.636 where: short stacking energy: -369.679 Base-Backbone interact. energy: -6.108 local terms energy: -333.228203 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -72.373 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -113.088 Dist. restrs. and SS energy: 48.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1010.884992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.884992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.855773 (E_RNA) where: Base-Base interactions energy: -748.681 where: short stacking energy: -319.624 Base-Backbone interact. energy: 0.493 local terms energy: -308.667513 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -89.415 Dist. restrs. and SS energy: 45.971 (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: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1046.966010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.966010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.408427 (E_RNA) where: Base-Base interactions energy: -755.421 where: short stacking energy: -306.351 Base-Backbone interact. energy: 3.692 local terms energy: -324.679459 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -97.661 Dist. restrs. and SS energy: 29.442 (S_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: 138 Temperature: 0.900000 Total energy: -1437.865412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.865412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.140610 (E_RNA) where: Base-Base interactions energy: -1060.131 where: short stacking energy: -440.056 Base-Backbone interact. energy: -3.654 local terms energy: -426.354905 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -80.665 flat angles C4'-P-C4' energy: -84.705 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -136.671 Dist. restrs. and SS energy: 52.275 (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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1381.373294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.373294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.194788 (E_RNA) where: Base-Base interactions energy: -1020.405 where: short stacking energy: -414.809 Base-Backbone interact. energy: -2.591 local terms energy: -402.198948 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -84.387 flat angles P-C4'-P energy: -54.715 tors. eta vs tors. theta energy: -132.190 Dist. restrs. and SS energy: 43.821 (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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1372.856814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.856814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.631573 (E_RNA) where: Base-Base interactions energy: -982.966 where: short stacking energy: -413.118 Base-Backbone interact. energy: -0.338 local terms energy: -441.327059 where: bonds (distance) C4'-P energy: -81.144 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -89.553 flat angles P-C4'-P energy: -61.780 tors. eta vs tors. theta energy: -133.335 Dist. restrs. and SS energy: 51.775 (S_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: 138 Temperature: 1.050000 Total energy: -1329.831428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.831428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.993330 (E_RNA) where: Base-Base interactions energy: -983.009 where: short stacking energy: -405.181 Base-Backbone interact. energy: -1.288 local terms energy: -396.696281 where: bonds (distance) C4'-P energy: -77.681 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -119.431 Dist. restrs. and SS energy: 51.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1288.325412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.325412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.852708 (E_RNA) where: Base-Base interactions energy: -949.003 where: short stacking energy: -370.262 Base-Backbone interact. energy: -1.693 local terms energy: -382.156387 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -84.979 flat angles P-C4'-P energy: -56.188 tors. eta vs tors. theta energy: -119.118 Dist. restrs. and SS energy: 44.527 (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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1284.856604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.856604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.625256 (E_RNA) where: Base-Base interactions energy: -931.874 where: short stacking energy: -386.607 Base-Backbone interact. energy: -1.838 local terms energy: -391.913130 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -125.378 Dist. restrs. and SS energy: 40.769 (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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1235.756141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.756141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.957633 (E_RNA) where: Base-Base interactions energy: -883.862 where: short stacking energy: -365.375 Base-Backbone interact. energy: -0.548 local terms energy: -399.548332 where: bonds (distance) C4'-P energy: -72.110 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -113.110 Dist. restrs. and SS energy: 48.201 (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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1147.888181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.888181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.053984 (E_RNA) where: Base-Base interactions energy: -867.270 where: short stacking energy: -350.672 Base-Backbone interact. energy: 1.233 local terms energy: -334.016624 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -98.926 Dist. restrs. and SS energy: 52.166 (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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1056.744151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.744151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.850052 (E_RNA) where: Base-Base interactions energy: -736.746 where: short stacking energy: -309.930 Base-Backbone interact. energy: -0.121 local terms energy: -348.983269 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -83.265 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -94.618 Dist. restrs. and SS energy: 29.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1046.873650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.873650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.505905 (E_RNA) where: Base-Base interactions energy: -758.327 where: short stacking energy: -329.554 Base-Backbone interact. energy: 0.607 local terms energy: -320.785387 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -82.501 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -99.410 Dist. restrs. and SS energy: 31.632 (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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1437.820651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.820651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.867851 (E_RNA) where: Base-Base interactions energy: -1042.539 where: short stacking energy: -431.023 Base-Backbone interact. energy: -2.286 local terms energy: -439.042808 where: bonds (distance) C4'-P energy: -73.028 bonds (distance) P-C4' energy: -81.477 flat angles C4'-P-C4' energy: -89.490 flat angles P-C4'-P energy: -66.992 tors. eta vs tors. theta energy: -128.055 Dist. restrs. and SS energy: 46.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1399.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.557019 (E_RNA) where: Base-Base interactions energy: -1038.354 where: short stacking energy: -431.414 Base-Backbone interact. energy: -1.980 local terms energy: -416.222612 where: bonds (distance) C4'-P energy: -74.151 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -93.276 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -133.723 Dist. restrs. and SS energy: 57.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1373.301021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.301021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.528028 (E_RNA) where: Base-Base interactions energy: -999.202 where: short stacking energy: -403.964 Base-Backbone interact. energy: -2.387 local terms energy: -412.939563 where: bonds (distance) C4'-P energy: -69.617 bonds (distance) P-C4' energy: -80.480 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -125.960 Dist. restrs. and SS energy: 41.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1327.070300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.070300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.055108 (E_RNA) where: Base-Base interactions energy: -969.375 where: short stacking energy: -396.203 Base-Backbone interact. energy: -0.427 local terms energy: -407.253360 where: bonds (distance) C4'-P energy: -73.902 bonds (distance) P-C4' energy: -70.544 flat angles C4'-P-C4' energy: -89.086 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -124.275 Dist. restrs. and SS energy: 49.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1281.316557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.316557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.993183 (E_RNA) where: Base-Base interactions energy: -939.438 where: short stacking energy: -376.321 Base-Backbone interact. energy: -2.452 local terms energy: -391.103682 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -78.488 flat angles C4'-P-C4' energy: -82.653 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -120.685 Dist. restrs. and SS energy: 51.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1270.470700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.470700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.521435 (E_RNA) where: Base-Base interactions energy: -917.541 where: short stacking energy: -372.189 Base-Backbone interact. energy: -2.179 local terms energy: -393.801158 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -77.742 flat angles C4'-P-C4' energy: -91.078 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -116.036 Dist. restrs. and SS energy: 43.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1226.688021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.688021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.138695 (E_RNA) where: Base-Base interactions energy: -906.500 where: short stacking energy: -367.742 Base-Backbone interact. energy: -0.917 local terms energy: -368.722089 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -75.750 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -112.865 Dist. restrs. and SS energy: 49.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1144.848951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.848951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.782195 (E_RNA) where: Base-Base interactions energy: -852.891 where: short stacking energy: -346.490 Base-Backbone interact. energy: -1.471 local terms energy: -345.420022 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -102.607 Dist. restrs. and SS energy: 54.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1117.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.627132 (E_RNA) where: Base-Base interactions energy: -809.838 where: short stacking energy: -341.340 Base-Backbone interact. energy: -1.701 local terms energy: -338.088152 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -76.755 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -106.682 Dist. restrs. and SS energy: 32.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1025.161042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.161042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.874471 (E_RNA) where: Base-Base interactions energy: -757.946 where: short stacking energy: -300.581 Base-Backbone interact. energy: 1.256 local terms energy: -301.184752 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: 32.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1432.095583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.095583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.312611 (E_RNA) where: Base-Base interactions energy: -1055.127 where: short stacking energy: -424.269 Base-Backbone interact. energy: -2.364 local terms energy: -421.821006 where: bonds (distance) C4'-P energy: -78.940 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -89.111 flat angles P-C4'-P energy: -64.229 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 47.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1390.132760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.132760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.398654 (E_RNA) where: Base-Base interactions energy: -1020.182 where: short stacking energy: -422.807 Base-Backbone interact. energy: -0.387 local terms energy: -421.829058 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -68.693 flat angles C4'-P-C4' energy: -86.234 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -130.401 Dist. restrs. and SS energy: 52.266 (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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1352.897370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.897370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.808272 (E_RNA) where: Base-Base interactions energy: -970.868 where: short stacking energy: -410.461 Base-Backbone interact. energy: -1.607 local terms energy: -435.332984 where: bonds (distance) C4'-P energy: -81.102 bonds (distance) P-C4' energy: -72.719 flat angles C4'-P-C4' energy: -90.406 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -127.320 Dist. restrs. and SS energy: 54.911 (S_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: 140 Temperature: 1.050000 Total energy: -1351.449137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.449137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.864931 (E_RNA) where: Base-Base interactions energy: -982.369 where: short stacking energy: -391.867 Base-Backbone interact. energy: -2.066 local terms energy: -421.430299 where: bonds (distance) C4'-P energy: -76.727 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -92.898 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -122.454 Dist. restrs. and SS energy: 54.416 (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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1274.396962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.396962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.110070 (E_RNA) where: Base-Base interactions energy: -930.143 where: short stacking energy: -379.439 Base-Backbone interact. energy: -1.809 local terms energy: -393.157520 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -84.186 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -116.011 Dist. restrs. and SS energy: 50.713 (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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1260.457745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.457745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.246762 (E_RNA) where: Base-Base interactions energy: -917.614 where: short stacking energy: -383.649 Base-Backbone interact. energy: 0.611 local terms energy: -387.243515 where: bonds (distance) C4'-P energy: -77.326 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -80.435 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -108.800 Dist. restrs. and SS energy: 43.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1217.504879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.504879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.032098 (E_RNA) where: Base-Base interactions energy: -902.952 where: short stacking energy: -360.282 Base-Backbone interact. energy: -1.162 local terms energy: -349.918374 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -117.085 Dist. restrs. and SS energy: 36.527 (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: 140 Temperature: 1.250000 Total energy: -1170.858769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.858769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.466361 (E_RNA) where: Base-Base interactions energy: -860.336 where: short stacking energy: -353.525 Base-Backbone interact. energy: 0.556 local terms energy: -351.686515 where: bonds (distance) C4'-P energy: -64.437 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -104.178 Dist. restrs. and SS energy: 40.608 (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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1019.688410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.688410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.196169 (E_RNA) where: Base-Base interactions energy: -763.148 where: short stacking energy: -315.073 Base-Backbone interact. energy: 6.263 local terms energy: -299.310842 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: 36.508 (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: 140 Temperature: 1.350000 Total energy: -1105.852277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.852277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.515223 (E_RNA) where: Base-Base interactions energy: -781.387 where: short stacking energy: -335.497 Base-Backbone interact. energy: -1.984 local terms energy: -362.144306 where: bonds (distance) C4'-P energy: -72.730 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 39.663 (S_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: 141 Temperature: 0.900000 Total energy: -1441.095107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.095107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.472658 (E_RNA) where: Base-Base interactions energy: -1044.848 where: short stacking energy: -428.230 Base-Backbone interact. energy: -2.958 local terms energy: -439.666517 where: bonds (distance) C4'-P energy: -84.227 bonds (distance) P-C4' energy: -79.987 flat angles C4'-P-C4' energy: -88.119 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -130.263 Dist. restrs. and SS energy: 46.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1403.689825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.689825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.275190 (E_RNA) where: Base-Base interactions energy: -1016.777 where: short stacking energy: -442.380 Base-Backbone interact. energy: -1.508 local terms energy: -437.990527 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -72.032 flat angles C4'-P-C4' energy: -94.583 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -135.557 Dist. restrs. and SS energy: 52.585 (S_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: 141 Temperature: 1.000000 Total energy: -1381.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.331300 (E_RNA) where: Base-Base interactions energy: -1012.611 where: short stacking energy: -425.975 Base-Backbone interact. energy: -0.217 local terms energy: -418.503453 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -73.455 flat angles C4'-P-C4' energy: -87.538 flat angles P-C4'-P energy: -63.255 tors. eta vs tors. theta energy: -132.870 Dist. restrs. and SS energy: 50.059 (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: 141 Temperature: 1.050000 Total energy: -1331.129262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.129262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.824587 (E_RNA) where: Base-Base interactions energy: -972.846 where: short stacking energy: -382.676 Base-Backbone interact. energy: -1.955 local terms energy: -414.023651 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -85.874 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -119.568 Dist. restrs. and SS energy: 57.695 (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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1315.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.198934 (E_RNA) where: Base-Base interactions energy: -958.112 where: short stacking energy: -388.805 Base-Backbone interact. energy: -0.681 local terms energy: -396.405983 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -83.351 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -123.133 Dist. restrs. and SS energy: 39.270 (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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1237.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.740407 (E_RNA) where: Base-Base interactions energy: -893.179 where: short stacking energy: -373.701 Base-Backbone interact. energy: -0.076 local terms energy: -383.485483 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -54.479 tors. eta vs tors. theta energy: -116.941 Dist. restrs. and SS energy: 39.249 (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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1250.890249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.890249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.327536 (E_RNA) where: Base-Base interactions energy: -927.991 where: short stacking energy: -364.216 Base-Backbone interact. energy: -0.728 local terms energy: -367.609339 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -56.264 tors. eta vs tors. theta energy: -113.803 Dist. restrs. and SS energy: 45.437 (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: 141 Temperature: 1.250000 Total energy: -1087.075168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.075168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.678474 (E_RNA) where: Base-Base interactions energy: -771.659 where: short stacking energy: -332.136 Base-Backbone interact. energy: -0.444 local terms energy: -352.575698 where: bonds (distance) C4'-P energy: -64.597 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -75.697 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -99.886 Dist. restrs. and SS energy: 37.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1156.126903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.126903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.814458 (E_RNA) where: Base-Base interactions energy: -849.722 where: short stacking energy: -342.509 Base-Backbone interact. energy: 2.403 local terms energy: -355.496099 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -51.850 tors. eta vs tors. theta energy: -114.255 Dist. restrs. and SS energy: 46.688 (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: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1092.373884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.373884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.004005 (E_RNA) where: Base-Base interactions energy: -807.482 where: short stacking energy: -334.960 Base-Backbone interact. energy: -0.711 local terms energy: -326.811088 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: 42.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1433.457039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.457039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.814805 (E_RNA) where: Base-Base interactions energy: -1052.366 where: short stacking energy: -433.312 Base-Backbone interact. energy: -1.850 local terms energy: -426.598203 where: bonds (distance) C4'-P energy: -80.299 bonds (distance) P-C4' energy: -70.335 flat angles C4'-P-C4' energy: -87.538 flat angles P-C4'-P energy: -60.505 tors. eta vs tors. theta energy: -127.922 Dist. restrs. and SS energy: 47.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1420.996059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.996059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.410885 (E_RNA) where: Base-Base interactions energy: -1036.247 where: short stacking energy: -437.057 Base-Backbone interact. energy: -0.596 local terms energy: -436.567249 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -85.896 flat angles C4'-P-C4' energy: -88.179 flat angles P-C4'-P energy: -59.395 tors. eta vs tors. theta energy: -132.346 Dist. restrs. and SS energy: 52.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1371.274476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.873975 (E_RNA) where: Base-Base interactions energy: -996.993 where: short stacking energy: -395.816 Base-Backbone interact. energy: 0.839 local terms energy: -420.719573 where: bonds (distance) C4'-P energy: -78.943 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -87.171 flat angles P-C4'-P energy: -60.025 tors. eta vs tors. theta energy: -127.787 Dist. restrs. and SS energy: 45.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1332.920351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.920351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.546762 (E_RNA) where: Base-Base interactions energy: -995.282 where: short stacking energy: -410.794 Base-Backbone interact. energy: -0.944 local terms energy: -391.320949 where: bonds (distance) C4'-P energy: -78.833 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -90.927 flat angles P-C4'-P energy: -58.955 tors. eta vs tors. theta energy: -123.682 Dist. restrs. and SS energy: 54.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1299.920846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.920846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.879761 (E_RNA) where: Base-Base interactions energy: -939.405 where: short stacking energy: -401.864 Base-Backbone interact. energy: -3.460 local terms energy: -405.014337 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -55.324 tors. eta vs tors. theta energy: -122.831 Dist. restrs. and SS energy: 47.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1237.112215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.112215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.946260 (E_RNA) where: Base-Base interactions energy: -907.025 where: short stacking energy: -366.359 Base-Backbone interact. energy: -2.193 local terms energy: -375.727905 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -59.313 tors. eta vs tors. theta energy: -114.464 Dist. restrs. and SS energy: 47.834 (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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1231.174973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.174973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.684913 (E_RNA) where: Base-Base interactions energy: -906.514 where: short stacking energy: -365.525 Base-Backbone interact. energy: -1.114 local terms energy: -375.057126 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -66.428 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -118.341 Dist. restrs. and SS energy: 51.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1110.781769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.631534 (E_RNA) where: Base-Base interactions energy: -809.921 where: short stacking energy: -331.815 Base-Backbone interact. energy: 1.930 local terms energy: -346.640770 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -104.314 Dist. restrs. and SS energy: 43.850 (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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1120.712605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.712605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.769010 (E_RNA) where: Base-Base interactions energy: -823.276 where: short stacking energy: -331.788 Base-Backbone interact. energy: -1.090 local terms energy: -344.403308 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -102.635 Dist. restrs. and SS energy: 48.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1112.771775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.771775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.673708 (E_RNA) where: Base-Base interactions energy: -825.226 where: short stacking energy: -328.246 Base-Backbone interact. energy: -0.604 local terms energy: -329.843933 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -97.138 Dist. restrs. and SS energy: 42.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1439.866046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.866046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.569711 (E_RNA) where: Base-Base interactions energy: -1063.682 where: short stacking energy: -426.172 Base-Backbone interact. energy: -3.550 local terms energy: -428.337243 where: bonds (distance) C4'-P energy: -72.825 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -86.080 flat angles P-C4'-P energy: -63.178 tors. eta vs tors. theta energy: -132.416 Dist. restrs. and SS energy: 55.704 (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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1402.272246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.272246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.565449 (E_RNA) where: Base-Base interactions energy: -1011.961 where: short stacking energy: -424.979 Base-Backbone interact. energy: -1.941 local terms energy: -440.663281 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -77.129 flat angles C4'-P-C4' energy: -91.489 flat angles P-C4'-P energy: -69.410 tors. eta vs tors. theta energy: -133.769 Dist. restrs. and SS energy: 52.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1352.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.045676 (E_RNA) where: Base-Base interactions energy: -996.383 where: short stacking energy: -400.322 Base-Backbone interact. energy: -0.538 local terms energy: -406.124300 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -85.844 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -131.620 Dist. restrs. and SS energy: 50.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1352.274931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.274931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.036358 (E_RNA) where: Base-Base interactions energy: -972.906 where: short stacking energy: -406.669 Base-Backbone interact. energy: -0.755 local terms energy: -430.375022 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -90.314 flat angles P-C4'-P energy: -62.444 tors. eta vs tors. theta energy: -130.181 Dist. restrs. and SS energy: 51.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1286.054840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.054840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.983553 (E_RNA) where: Base-Base interactions energy: -939.198 where: short stacking energy: -379.800 Base-Backbone interact. energy: -1.955 local terms energy: -382.830474 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -81.046 flat angles P-C4'-P energy: -59.629 tors. eta vs tors. theta energy: -118.633 Dist. restrs. and SS energy: 37.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1236.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.708362 (E_RNA) where: Base-Base interactions energy: -894.886 where: short stacking energy: -365.080 Base-Backbone interact. energy: 0.312 local terms energy: -390.133818 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -72.590 flat angles C4'-P-C4' energy: -82.862 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -117.085 Dist. restrs. and SS energy: 48.460 (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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1180.211854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.211854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.922945 (E_RNA) where: Base-Base interactions energy: -869.080 where: short stacking energy: -356.551 Base-Backbone interact. energy: -1.229 local terms energy: -356.614144 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -115.193 Dist. restrs. and SS energy: 46.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1185.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.325569 (E_RNA) where: Base-Base interactions energy: -869.444 where: short stacking energy: -354.031 Base-Backbone interact. energy: 0.849 local terms energy: -369.731337 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -103.971 Dist. restrs. and SS energy: 53.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1095.607967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.607967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.535326 (E_RNA) where: Base-Base interactions energy: -812.466 where: short stacking energy: -343.587 Base-Backbone interact. energy: -1.121 local terms energy: -316.947353 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -99.616 Dist. restrs. and SS energy: 34.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1067.857559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.857559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.196086 (E_RNA) where: Base-Base interactions energy: -787.229 where: short stacking energy: -317.377 Base-Backbone interact. energy: 5.538 local terms energy: -320.504867 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -74.512 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -103.190 Dist. restrs. and SS energy: 34.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1416.634218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.634218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.026203 (E_RNA) where: Base-Base interactions energy: -1041.361 where: short stacking energy: -430.326 Base-Backbone interact. energy: -2.156 local terms energy: -427.508576 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -83.923 flat angles C4'-P-C4' energy: -87.933 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -130.166 Dist. restrs. and SS energy: 54.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1397.873313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.873313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.071753 (E_RNA) where: Base-Base interactions energy: -1018.001 where: short stacking energy: -429.427 Base-Backbone interact. energy: -1.108 local terms energy: -433.962132 where: bonds (distance) C4'-P energy: -70.059 bonds (distance) P-C4' energy: -83.156 flat angles C4'-P-C4' energy: -91.009 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -132.394 Dist. restrs. and SS energy: 55.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1383.031137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.031137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.499446 (E_RNA) where: Base-Base interactions energy: -998.688 where: short stacking energy: -417.623 Base-Backbone interact. energy: -2.537 local terms energy: -434.274105 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -78.845 flat angles C4'-P-C4' energy: -92.921 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -134.707 Dist. restrs. and SS energy: 52.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1344.683063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.683063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.002132 (E_RNA) where: Base-Base interactions energy: -981.125 where: short stacking energy: -403.712 Base-Backbone interact. energy: -1.986 local terms energy: -414.890756 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -74.304 flat angles C4'-P-C4' energy: -77.562 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -129.771 Dist. restrs. and SS energy: 53.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1327.689055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.689055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.214152 (E_RNA) where: Base-Base interactions energy: -956.041 where: short stacking energy: -376.111 Base-Backbone interact. energy: -1.037 local terms energy: -412.136195 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -78.318 flat angles C4'-P-C4' energy: -81.188 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -128.321 Dist. restrs. and SS energy: 41.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1239.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.368837 (E_RNA) where: Base-Base interactions energy: -897.907 where: short stacking energy: -379.919 Base-Backbone interact. energy: -2.479 local terms energy: -385.982586 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -114.955 Dist. restrs. and SS energy: 47.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1232.833521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.833521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.341885 (E_RNA) where: Base-Base interactions energy: -917.752 where: short stacking energy: -359.647 Base-Backbone interact. energy: -1.528 local terms energy: -357.061990 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -115.207 Dist. restrs. and SS energy: 43.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1172.970921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.970921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.466724 (E_RNA) where: Base-Base interactions energy: -842.249 where: short stacking energy: -337.026 Base-Backbone interact. energy: -1.081 local terms energy: -367.136356 where: bonds (distance) C4'-P energy: -76.984 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -113.664 Dist. restrs. and SS energy: 37.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1091.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.527650 (E_RNA) where: Base-Base interactions energy: -810.639 where: short stacking energy: -319.292 Base-Backbone interact. energy: -1.344 local terms energy: -313.544503 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -68.038 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -96.114 Dist. restrs. and SS energy: 34.472 (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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1111.799179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.799179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.010776 (E_RNA) where: Base-Base interactions energy: -818.726 where: short stacking energy: -339.193 Base-Backbone interact. energy: 4.025 local terms energy: -338.309544 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -79.023 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 41.212 (S_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: 145 Temperature: 0.900000 Total energy: -1438.079753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.079753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.330354 (E_RNA) where: Base-Base interactions energy: -1041.635 where: short stacking energy: -420.928 Base-Backbone interact. energy: -1.862 local terms energy: -442.832770 where: bonds (distance) C4'-P energy: -82.252 bonds (distance) P-C4' energy: -75.295 flat angles C4'-P-C4' energy: -91.301 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -128.641 Dist. restrs. and SS energy: 48.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1394.761615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.761615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.986584 (E_RNA) where: Base-Base interactions energy: -1032.561 where: short stacking energy: -411.741 Base-Backbone interact. energy: -2.175 local terms energy: -413.250455 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -58.334 tors. eta vs tors. theta energy: -125.650 Dist. restrs. and SS energy: 53.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1367.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.231628 (E_RNA) where: Base-Base interactions energy: -992.978 where: short stacking energy: -404.445 Base-Backbone interact. energy: -2.756 local terms energy: -421.496811 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -87.571 flat angles P-C4'-P energy: -67.184 tors. eta vs tors. theta energy: -125.650 Dist. restrs. and SS energy: 49.262 (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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1334.387490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.387490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.542586 (E_RNA) where: Base-Base interactions energy: -964.570 where: short stacking energy: -404.294 Base-Backbone interact. energy: -0.827 local terms energy: -413.145160 where: bonds (distance) C4'-P energy: -75.872 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -90.120 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -127.926 Dist. restrs. and SS energy: 44.155 (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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1318.846084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.846084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.171946 (E_RNA) where: Base-Base interactions energy: -960.501 where: short stacking energy: -391.624 Base-Backbone interact. energy: 0.074 local terms energy: -410.745725 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -91.323 flat angles P-C4'-P energy: -55.429 tors. eta vs tors. theta energy: -127.399 Dist. restrs. and SS energy: 52.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1203.964271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.964271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.812789 (E_RNA) where: Base-Base interactions energy: -903.597 where: short stacking energy: -369.665 Base-Backbone interact. energy: 1.609 local terms energy: -352.825369 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -80.136 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -112.724 Dist. restrs. and SS energy: 50.849 (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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1242.004163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.004163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.922823 (E_RNA) where: Base-Base interactions energy: -906.664 where: short stacking energy: -378.291 Base-Backbone interact. energy: -1.763 local terms energy: -377.495908 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -122.517 Dist. restrs. and SS energy: 43.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1182.295466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.295466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.490365 (E_RNA) where: Base-Base interactions energy: -868.774 where: short stacking energy: -354.209 Base-Backbone interact. energy: -1.372 local terms energy: -348.344156 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -80.121 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -105.339 Dist. restrs. and SS energy: 36.195 (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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1127.564036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.564036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.752062 (E_RNA) where: Base-Base interactions energy: -834.271 where: short stacking energy: -339.223 Base-Backbone interact. energy: -1.333 local terms energy: -333.148549 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -100.592 Dist. restrs. and SS energy: 41.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1062.439274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.439274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.838192 (E_RNA) where: Base-Base interactions energy: -791.433 where: short stacking energy: -305.603 Base-Backbone interact. energy: 0.648 local terms energy: -315.052900 where: bonds (distance) C4'-P energy: -61.773 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -86.799 Dist. restrs. and SS energy: 43.399 (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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1437.289069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.289069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.515798 (E_RNA) where: Base-Base interactions energy: -1031.244 where: short stacking energy: -421.262 Base-Backbone interact. energy: -1.085 local terms energy: -451.186968 where: bonds (distance) C4'-P energy: -89.494 bonds (distance) P-C4' energy: -75.194 flat angles C4'-P-C4' energy: -86.845 flat angles P-C4'-P energy: -64.200 tors. eta vs tors. theta energy: -135.453 Dist. restrs. and SS energy: 46.227 (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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1402.957702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.957702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.516361 (E_RNA) where: Base-Base interactions energy: -1025.947 where: short stacking energy: -427.807 Base-Backbone interact. energy: -1.553 local terms energy: -428.016215 where: bonds (distance) C4'-P energy: -71.423 bonds (distance) P-C4' energy: -83.724 flat angles C4'-P-C4' energy: -83.809 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -136.951 Dist. restrs. and SS energy: 52.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1368.455065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.455065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.851754 (E_RNA) where: Base-Base interactions energy: -970.204 where: short stacking energy: -405.084 Base-Backbone interact. energy: -3.651 local terms energy: -432.996219 where: bonds (distance) C4'-P energy: -73.082 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -92.268 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -133.635 Dist. restrs. and SS energy: 38.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1348.452971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.452971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.087732 (E_RNA) where: Base-Base interactions energy: -995.867 where: short stacking energy: -402.542 Base-Backbone interact. energy: -0.529 local terms energy: -396.692194 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -126.172 Dist. restrs. and SS energy: 44.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1272.552703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.552703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.153912 (E_RNA) where: Base-Base interactions energy: -933.716 where: short stacking energy: -378.979 Base-Backbone interact. energy: -0.664 local terms energy: -384.773963 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -75.788 flat angles C4'-P-C4' energy: -80.615 flat angles P-C4'-P energy: -54.507 tors. eta vs tors. theta energy: -113.984 Dist. restrs. and SS energy: 46.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1262.233558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.233558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.561057 (E_RNA) where: Base-Base interactions energy: -929.899 where: short stacking energy: -365.317 Base-Backbone interact. energy: 2.035 local terms energy: -387.696460 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -58.560 tors. eta vs tors. theta energy: -111.572 Dist. restrs. and SS energy: 53.327 (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: 146 Temperature: 1.200000 Total energy: -1235.832016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.832016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.118525 (E_RNA) where: Base-Base interactions energy: -920.679 where: short stacking energy: -370.537 Base-Backbone interact. energy: 1.235 local terms energy: -364.674627 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -120.021 Dist. restrs. and SS energy: 48.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1170.465750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.465750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.068607 (E_RNA) where: Base-Base interactions energy: -852.628 where: short stacking energy: -362.673 Base-Backbone interact. energy: -0.908 local terms energy: -367.532937 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -118.880 Dist. restrs. and SS energy: 50.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1102.162500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.967235 (E_RNA) where: Base-Base interactions energy: -778.872 where: short stacking energy: -319.133 Base-Backbone interact. energy: -1.037 local terms energy: -355.058730 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -85.275 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -99.622 Dist. restrs. and SS energy: 32.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1059.278542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.278542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.448828 (E_RNA) where: Base-Base interactions energy: -770.561 where: short stacking energy: -324.858 Base-Backbone interact. energy: -3.799 local terms energy: -324.089350 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -100.809 Dist. restrs. and SS energy: 39.170 (S_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: 147 Temperature: 0.900000 Total energy: -1423.556529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.556529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.744642 (E_RNA) where: Base-Base interactions energy: -1053.360 where: short stacking energy: -428.311 Base-Backbone interact. energy: -1.836 local terms energy: -419.549347 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -82.037 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -132.713 Dist. restrs. and SS energy: 51.188 (S_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: 147 Temperature: 0.950000 Total energy: -1412.025424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.025424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.637084 (E_RNA) where: Base-Base interactions energy: -1025.128 where: short stacking energy: -415.134 Base-Backbone interact. energy: -2.670 local terms energy: -436.839331 where: bonds (distance) C4'-P energy: -73.776 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -67.479 tors. eta vs tors. theta energy: -127.649 Dist. restrs. and SS energy: 52.612 (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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1382.192074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.192074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.154022 (E_RNA) where: Base-Base interactions energy: -1005.925 where: short stacking energy: -408.166 Base-Backbone interact. energy: 0.325 local terms energy: -410.554642 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -54.295 tors. eta vs tors. theta energy: -123.521 Dist. restrs. and SS energy: 33.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1349.456037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.456037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.984369 (E_RNA) where: Base-Base interactions energy: -987.506 where: short stacking energy: -426.887 Base-Backbone interact. energy: -3.886 local terms energy: -401.592200 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -73.123 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -131.691 Dist. restrs. and SS energy: 43.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1235.919628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.919628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.846967 (E_RNA) where: Base-Base interactions energy: -891.901 where: short stacking energy: -369.539 Base-Backbone interact. energy: 2.568 local terms energy: -388.514083 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -72.536 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -113.075 Dist. restrs. and SS energy: 41.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1259.912846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.912846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.852493 (E_RNA) where: Base-Base interactions energy: -908.290 where: short stacking energy: -382.975 Base-Backbone interact. energy: -2.140 local terms energy: -398.422486 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -83.757 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -121.960 Dist. restrs. and SS energy: 48.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1221.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.625894 (E_RNA) where: Base-Base interactions energy: -891.886 where: short stacking energy: -362.004 Base-Backbone interact. energy: -1.679 local terms energy: -386.061090 where: bonds (distance) C4'-P energy: -76.714 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -72.599 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -119.439 Dist. restrs. and SS energy: 58.215 (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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1165.897084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.897084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.288202 (E_RNA) where: Base-Base interactions energy: -845.423 where: short stacking energy: -345.934 Base-Backbone interact. energy: -0.737 local terms energy: -365.128877 where: bonds (distance) C4'-P energy: -69.213 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -104.514 Dist. restrs. and SS energy: 45.391 (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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1133.162535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.162535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.100297 (E_RNA) where: Base-Base interactions energy: -820.240 where: short stacking energy: -324.831 Base-Backbone interact. energy: 4.440 local terms energy: -351.300732 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -77.396 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -104.152 Dist. restrs. and SS energy: 33.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1065.151645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.151645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.453201 (E_RNA) where: Base-Base interactions energy: -798.495 where: short stacking energy: -326.679 Base-Backbone interact. energy: 0.038 local terms energy: -314.996814 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -65.910 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -88.287 Dist. restrs. and SS energy: 48.302 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1430.214621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.214621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.856634 (E_RNA) where: Base-Base interactions energy: -1049.042 where: short stacking energy: -425.032 Base-Backbone interact. energy: 0.165 local terms energy: -436.979584 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -77.910 flat angles C4'-P-C4' energy: -87.249 flat angles P-C4'-P energy: -69.146 tors. eta vs tors. theta energy: -131.296 Dist. restrs. and SS energy: 55.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1410.124604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.124604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.428458 (E_RNA) where: Base-Base interactions energy: -1020.001 where: short stacking energy: -419.787 Base-Backbone interact. energy: -3.359 local terms energy: -438.068840 where: bonds (distance) C4'-P energy: -80.286 bonds (distance) P-C4' energy: -72.597 flat angles C4'-P-C4' energy: -92.111 flat angles P-C4'-P energy: -62.227 tors. eta vs tors. theta energy: -130.848 Dist. restrs. and SS energy: 51.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1348.037847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.037847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.500537 (E_RNA) where: Base-Base interactions energy: -996.054 where: short stacking energy: -390.182 Base-Backbone interact. energy: -2.337 local terms energy: -399.109293 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -81.244 flat angles P-C4'-P energy: -56.533 tors. eta vs tors. theta energy: -115.299 Dist. restrs. and SS energy: 49.463 (S_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: 148 Temperature: 1.050000 Total energy: -1335.034027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.034027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.939051 (E_RNA) where: Base-Base interactions energy: -974.354 where: short stacking energy: -401.222 Base-Backbone interact. energy: 0.317 local terms energy: -405.902932 where: bonds (distance) C4'-P energy: -79.983 bonds (distance) P-C4' energy: -75.679 flat angles C4'-P-C4' energy: -82.997 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -125.531 Dist. restrs. and SS energy: 44.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1302.877722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.877722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.375219 (E_RNA) where: Base-Base interactions energy: -940.839 where: short stacking energy: -378.488 Base-Backbone interact. energy: -0.226 local terms energy: -413.310927 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -80.423 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -124.386 Dist. restrs. and SS energy: 51.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1247.959415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.959415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.772501 (E_RNA) where: Base-Base interactions energy: -910.103 where: short stacking energy: -385.880 Base-Backbone interact. energy: -0.483 local terms energy: -380.186822 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -61.426 tors. eta vs tors. theta energy: -111.088 Dist. restrs. and SS energy: 42.813 (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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1245.451492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.451492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.236907 (E_RNA) where: Base-Base interactions energy: -917.491 where: short stacking energy: -385.406 Base-Backbone interact. energy: -2.600 local terms energy: -382.146137 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -55.415 tors. eta vs tors. theta energy: -120.984 Dist. restrs. and SS energy: 56.785 (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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1161.191780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.191780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.188342 (E_RNA) where: Base-Base interactions energy: -868.151 where: short stacking energy: -364.600 Base-Backbone interact. energy: 0.436 local terms energy: -335.473178 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -104.911 Dist. restrs. and SS energy: 41.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1094.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.456162 (E_RNA) where: Base-Base interactions energy: -824.864 where: short stacking energy: -329.319 Base-Backbone interact. energy: -1.125 local terms energy: -310.466733 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -95.059 Dist. restrs. and SS energy: 41.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1104.722797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.722797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.004776 (E_RNA) where: Base-Base interactions energy: -807.566 where: short stacking energy: -326.373 Base-Backbone interact. energy: -0.453 local terms energy: -335.986740 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -98.134 Dist. restrs. and SS energy: 39.282 (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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1433.148628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.148628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.842703 (E_RNA) where: Base-Base interactions energy: -1051.451 where: short stacking energy: -426.652 Base-Backbone interact. energy: 2.655 local terms energy: -439.046422 where: bonds (distance) C4'-P energy: -79.668 bonds (distance) P-C4' energy: -87.839 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -128.410 Dist. restrs. and SS energy: 54.694 (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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1422.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.472888 (E_RNA) where: Base-Base interactions energy: -1034.396 where: short stacking energy: -426.997 Base-Backbone interact. energy: -2.218 local terms energy: -435.859112 where: bonds (distance) C4'-P energy: -75.257 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -89.120 flat angles P-C4'-P energy: -60.518 tors. eta vs tors. theta energy: -131.095 Dist. restrs. and SS energy: 50.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1376.495071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.495071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.070530 (E_RNA) where: Base-Base interactions energy: -995.421 where: short stacking energy: -394.933 Base-Backbone interact. energy: -1.933 local terms energy: -423.715815 where: bonds (distance) C4'-P energy: -71.855 bonds (distance) P-C4' energy: -84.687 flat angles C4'-P-C4' energy: -82.707 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -130.594 Dist. restrs. and SS energy: 44.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1338.455957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.455957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.807097 (E_RNA) where: Base-Base interactions energy: -977.322 where: short stacking energy: -391.728 Base-Backbone interact. energy: -3.479 local terms energy: -407.006512 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -78.203 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -128.298 Dist. restrs. and SS energy: 49.351 (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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1315.525691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.525691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.221038 (E_RNA) where: Base-Base interactions energy: -965.531 where: short stacking energy: -381.715 Base-Backbone interact. energy: -2.689 local terms energy: -398.001180 where: bonds (distance) C4'-P energy: -72.939 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -79.435 flat angles P-C4'-P energy: -60.694 tors. eta vs tors. theta energy: -114.969 Dist. restrs. and SS energy: 50.695 (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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1274.472096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.472096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.720021 (E_RNA) where: Base-Base interactions energy: -926.468 where: short stacking energy: -368.305 Base-Backbone interact. energy: -0.340 local terms energy: -391.911405 where: bonds (distance) C4'-P energy: -75.878 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -118.773 Dist. restrs. and SS energy: 44.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1208.432689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.432689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.435619 (E_RNA) where: Base-Base interactions energy: -887.691 where: short stacking energy: -369.222 Base-Backbone interact. energy: 0.191 local terms energy: -365.935553 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -109.454 Dist. restrs. and SS energy: 45.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1119.256918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.256918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.059459 (E_RNA) where: Base-Base interactions energy: -805.160 where: short stacking energy: -331.935 Base-Backbone interact. energy: -1.077 local terms energy: -346.822179 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -105.213 Dist. restrs. and SS energy: 33.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1140.149245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.149245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.803161 (E_RNA) where: Base-Base interactions energy: -840.336 where: short stacking energy: -336.995 Base-Backbone interact. energy: 0.451 local terms energy: -340.918208 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -105.069 Dist. restrs. and SS energy: 40.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1096.915097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.915097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.738287 (E_RNA) where: Base-Base interactions energy: -805.136 where: short stacking energy: -342.517 Base-Backbone interact. energy: 0.566 local terms energy: -330.168783 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -99.185 Dist. restrs. and SS energy: 37.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1430.570810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.570810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.750639 (E_RNA) where: Base-Base interactions energy: -1041.596 where: short stacking energy: -429.771 Base-Backbone interact. energy: -2.030 local terms energy: -439.124451 where: bonds (distance) C4'-P energy: -83.781 bonds (distance) P-C4' energy: -74.828 flat angles C4'-P-C4' energy: -83.705 flat angles P-C4'-P energy: -61.644 tors. eta vs tors. theta energy: -135.166 Dist. restrs. and SS energy: 52.180 (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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1426.408906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.408906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.881514 (E_RNA) where: Base-Base interactions energy: -1047.653 where: short stacking energy: -429.930 Base-Backbone interact. energy: -0.025 local terms energy: -429.203715 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -92.799 flat angles P-C4'-P energy: -67.039 tors. eta vs tors. theta energy: -128.464 Dist. restrs. and SS energy: 50.473 (S_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: 150 Temperature: 1.000000 Total energy: -1378.235348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.952426 (E_RNA) where: Base-Base interactions energy: -1004.878 where: short stacking energy: -416.983 Base-Backbone interact. energy: 0.830 local terms energy: -428.904745 where: bonds (distance) C4'-P energy: -80.863 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -85.298 flat angles P-C4'-P energy: -57.649 tors. eta vs tors. theta energy: -133.095 Dist. restrs. and SS energy: 54.717 (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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1329.122320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.122320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.432686 (E_RNA) where: Base-Base interactions energy: -968.849 where: short stacking energy: -395.730 Base-Backbone interact. energy: -1.632 local terms energy: -396.951986 where: bonds (distance) C4'-P energy: -65.642 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -78.666 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -127.618 Dist. restrs. and SS energy: 38.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1323.469386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.469386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.003346 (E_RNA) where: Base-Base interactions energy: -963.267 where: short stacking energy: -395.887 Base-Backbone interact. energy: -0.131 local terms energy: -404.604717 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -83.205 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -127.919 Dist. restrs. and SS energy: 44.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1282.377987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.377987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.364211 (E_RNA) where: Base-Base interactions energy: -929.310 where: short stacking energy: -385.980 Base-Backbone interact. energy: -2.085 local terms energy: -394.969058 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -74.413 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -125.626 Dist. restrs. and SS energy: 43.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1226.177853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.177853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.007545 (E_RNA) where: Base-Base interactions energy: -900.378 where: short stacking energy: -379.191 Base-Backbone interact. energy: -0.721 local terms energy: -372.907657 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -64.721 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -57.135 tors. eta vs tors. theta energy: -118.406 Dist. restrs. and SS energy: 47.830 (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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1168.147417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.147417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.835442 (E_RNA) where: Base-Base interactions energy: -834.490 where: short stacking energy: -333.731 Base-Backbone interact. energy: -0.821 local terms energy: -374.524525 where: bonds (distance) C4'-P energy: -78.656 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: 41.688 (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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1137.639980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.639980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.573560 (E_RNA) where: Base-Base interactions energy: -827.800 where: short stacking energy: -341.812 Base-Backbone interact. energy: 0.604 local terms energy: -359.377736 where: bonds (distance) C4'-P energy: -71.950 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -107.588 Dist. restrs. and SS energy: 48.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1121.534359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.534359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.432766 (E_RNA) where: Base-Base interactions energy: -834.670 where: short stacking energy: -341.558 Base-Backbone interact. energy: 0.418 local terms energy: -332.180125 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -62.752 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -111.711 Dist. restrs. and SS energy: 44.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1444.021129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.021129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.724335 (E_RNA) where: Base-Base interactions energy: -1059.796 where: short stacking energy: -438.555 Base-Backbone interact. energy: -0.028 local terms energy: -436.900711 where: bonds (distance) C4'-P energy: -74.488 bonds (distance) P-C4' energy: -81.258 flat angles C4'-P-C4' energy: -89.209 flat angles P-C4'-P energy: -62.690 tors. eta vs tors. theta energy: -129.256 Dist. restrs. and SS energy: 52.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1387.409567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.409567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.919361 (E_RNA) where: Base-Base interactions energy: -1008.688 where: short stacking energy: -413.141 Base-Backbone interact. energy: -1.860 local terms energy: -428.371793 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -93.386 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -132.922 Dist. restrs. and SS energy: 51.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1382.941103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.941103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.919008 (E_RNA) where: Base-Base interactions energy: -1009.998 where: short stacking energy: -416.119 Base-Backbone interact. energy: -4.316 local terms energy: -413.604433 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -84.482 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: -131.452 Dist. restrs. and SS energy: 44.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1332.878260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.878260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.813964 (E_RNA) where: Base-Base interactions energy: -970.883 where: short stacking energy: -399.478 Base-Backbone interact. energy: 0.370 local terms energy: -400.300459 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -79.506 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -127.293 Dist. restrs. and SS energy: 37.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1313.468953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.468953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.172437 (E_RNA) where: Base-Base interactions energy: -961.748 where: short stacking energy: -399.258 Base-Backbone interact. energy: -0.336 local terms energy: -393.087929 where: bonds (distance) C4'-P energy: -64.261 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -80.822 flat angles P-C4'-P energy: -60.644 tors. eta vs tors. theta energy: -121.176 Dist. restrs. and SS energy: 41.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1310.470189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.470189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.464227 (E_RNA) where: Base-Base interactions energy: -946.788 where: short stacking energy: -401.413 Base-Backbone interact. energy: -1.501 local terms energy: -415.175044 where: bonds (distance) C4'-P energy: -69.898 bonds (distance) P-C4' energy: -78.202 flat angles C4'-P-C4' energy: -84.799 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -122.118 Dist. restrs. and SS energy: 52.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1243.732397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.732397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.902371 (E_RNA) where: Base-Base interactions energy: -908.624 where: short stacking energy: -385.042 Base-Backbone interact. energy: -2.001 local terms energy: -374.277637 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -76.159 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -114.245 Dist. restrs. and SS energy: 41.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1174.282669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.282669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.682448 (E_RNA) where: Base-Base interactions energy: -852.872 where: short stacking energy: -355.345 Base-Backbone interact. energy: 1.560 local terms energy: -368.370371 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -104.777 Dist. restrs. and SS energy: 45.400 (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: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1110.461748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.461748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.627368 (E_RNA) where: Base-Base interactions energy: -845.041 where: short stacking energy: -335.880 Base-Backbone interact. energy: 0.502 local terms energy: -315.087952 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -92.805 Dist. restrs. and SS energy: 49.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1043.581358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.581358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.970897 (E_RNA) where: Base-Base interactions energy: -774.167 where: short stacking energy: -300.303 Base-Backbone interact. energy: 0.647 local terms energy: -314.450669 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -52.096 tors. eta vs tors. theta energy: -86.921 Dist. restrs. and SS energy: 44.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1432.458817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.458817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.006301 (E_RNA) where: Base-Base interactions energy: -1055.183 where: short stacking energy: -446.849 Base-Backbone interact. energy: -1.028 local terms energy: -433.795397 where: bonds (distance) C4'-P energy: -77.110 bonds (distance) P-C4' energy: -79.127 flat angles C4'-P-C4' energy: -92.132 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -129.710 Dist. restrs. and SS energy: 57.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1432.958098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.958098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.649820 (E_RNA) where: Base-Base interactions energy: -1043.384 where: short stacking energy: -436.172 Base-Backbone interact. energy: -0.554 local terms energy: -440.712223 where: bonds (distance) C4'-P energy: -86.355 bonds (distance) P-C4' energy: -67.373 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -61.377 tors. eta vs tors. theta energy: -135.234 Dist. restrs. and SS energy: 51.692 (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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1359.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.834299 (E_RNA) where: Base-Base interactions energy: -986.151 where: short stacking energy: -414.990 Base-Backbone interact. energy: -0.641 local terms energy: -417.041876 where: bonds (distance) C4'-P energy: -77.155 bonds (distance) P-C4' energy: -66.076 flat angles C4'-P-C4' energy: -85.797 flat angles P-C4'-P energy: -61.697 tors. eta vs tors. theta energy: -126.316 Dist. restrs. and SS energy: 44.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1342.275221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.275221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.637210 (E_RNA) where: Base-Base interactions energy: -971.600 where: short stacking energy: -408.920 Base-Backbone interact. energy: -2.206 local terms energy: -411.831881 where: bonds (distance) C4'-P energy: -66.719 bonds (distance) P-C4' energy: -76.363 flat angles C4'-P-C4' energy: -83.829 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -130.902 Dist. restrs. and SS energy: 43.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1311.943870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.943870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.032175 (E_RNA) where: Base-Base interactions energy: -968.727 where: short stacking energy: -379.247 Base-Backbone interact. energy: 0.694 local terms energy: -389.998658 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -121.973 Dist. restrs. and SS energy: 46.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1263.797551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.797551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.457253 (E_RNA) where: Base-Base interactions energy: -939.540 where: short stacking energy: -362.943 Base-Backbone interact. energy: -2.188 local terms energy: -377.729437 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -77.432 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -120.926 Dist. restrs. and SS energy: 55.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1224.818772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.818772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.037740 (E_RNA) where: Base-Base interactions energy: -917.574 where: short stacking energy: -360.573 Base-Backbone interact. energy: -0.263 local terms energy: -348.201554 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -74.404 flat angles P-C4'-P energy: -55.019 tors. eta vs tors. theta energy: -104.074 Dist. restrs. and SS energy: 41.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1153.897310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.897310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.313740 (E_RNA) where: Base-Base interactions energy: -818.694 where: short stacking energy: -335.173 Base-Backbone interact. energy: 2.210 local terms energy: -371.830208 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -113.412 Dist. restrs. and SS energy: 34.416 (S_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: 152 Temperature: 1.300000 Total energy: -1092.353564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.353564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.712862 (E_RNA) where: Base-Base interactions energy: -790.022 where: short stacking energy: -320.219 Base-Backbone interact. energy: -1.262 local terms energy: -341.428832 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -100.759 Dist. restrs. and SS energy: 40.359 (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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1025.776639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.776639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.607894 (E_RNA) where: Base-Base interactions energy: -754.925 where: short stacking energy: -299.332 Base-Backbone interact. energy: 0.154 local terms energy: -308.837116 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: 37.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1424.626145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.626145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.364197 (E_RNA) where: Base-Base interactions energy: -1035.022 where: short stacking energy: -431.936 Base-Backbone interact. energy: -1.029 local terms energy: -444.313425 where: bonds (distance) C4'-P energy: -78.560 bonds (distance) P-C4' energy: -78.850 flat angles C4'-P-C4' energy: -92.164 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -134.553 Dist. restrs. and SS energy: 55.738 (S_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: -1382.159858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.159858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.594780 (E_RNA) where: Base-Base interactions energy: -992.615 where: short stacking energy: -424.022 Base-Backbone interact. energy: -1.219 local terms energy: -434.761187 where: bonds (distance) C4'-P energy: -84.561 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -88.324 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -132.175 Dist. restrs. and SS energy: 46.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1392.545568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.545568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.339681 (E_RNA) where: Base-Base interactions energy: -1015.415 where: short stacking energy: -423.258 Base-Backbone interact. energy: -3.026 local terms energy: -421.898663 where: bonds (distance) C4'-P energy: -74.849 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -89.127 flat angles P-C4'-P energy: -62.338 tors. eta vs tors. theta energy: -129.895 Dist. restrs. and SS energy: 47.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1336.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.353680 (E_RNA) where: Base-Base interactions energy: -987.549 where: short stacking energy: -409.032 Base-Backbone interact. energy: -1.224 local terms energy: -395.580505 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -78.185 flat angles C4'-P-C4' energy: -83.545 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -124.054 Dist. restrs. and SS energy: 47.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1297.037328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.037328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.420445 (E_RNA) where: Base-Base interactions energy: -954.536 where: short stacking energy: -396.903 Base-Backbone interact. energy: -3.014 local terms energy: -378.870358 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -122.539 Dist. restrs. and SS energy: 39.383 (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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1267.555351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.555351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.310209 (E_RNA) where: Base-Base interactions energy: -922.914 where: short stacking energy: -365.598 Base-Backbone interact. energy: -1.903 local terms energy: -395.493401 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -72.936 flat angles C4'-P-C4' energy: -80.736 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -114.460 Dist. restrs. and SS energy: 52.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1225.186225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.186225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.582743 (E_RNA) where: Base-Base interactions energy: -901.331 where: short stacking energy: -361.346 Base-Backbone interact. energy: 0.830 local terms energy: -371.081472 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -69.352 flat angles C4'-P-C4' energy: -89.168 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -112.734 Dist. restrs. and SS energy: 46.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1121.365951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.365951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.227725 (E_RNA) where: Base-Base interactions energy: -808.642 where: short stacking energy: -339.973 Base-Backbone interact. energy: 2.508 local terms energy: -352.093799 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -75.902 flat angles P-C4'-P energy: -51.106 tors. eta vs tors. theta energy: -104.411 Dist. restrs. and SS energy: 36.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1113.921488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.761333 (E_RNA) where: Base-Base interactions energy: -789.385 where: short stacking energy: -317.527 Base-Backbone interact. energy: -0.297 local terms energy: -360.079749 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -82.580 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -103.079 Dist. restrs. and SS energy: 35.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1016.385372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.385372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.654383 (E_RNA) where: Base-Base interactions energy: -718.839 where: short stacking energy: -295.776 Base-Backbone interact. energy: -2.389 local terms energy: -331.426158 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -77.928 flat angles C4'-P-C4' energy: -68.456 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -90.076 Dist. restrs. and SS energy: 36.269 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1424.735298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.735298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.783255 (E_RNA) where: Base-Base interactions energy: -1036.341 where: short stacking energy: -425.198 Base-Backbone interact. energy: -2.616 local terms energy: -437.826943 where: bonds (distance) C4'-P energy: -81.451 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -90.681 flat angles P-C4'-P energy: -69.073 tors. eta vs tors. theta energy: -131.753 Dist. restrs. and SS energy: 52.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1386.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.612415 (E_RNA) where: Base-Base interactions energy: -1011.012 where: short stacking energy: -416.101 Base-Backbone interact. energy: -3.724 local terms energy: -418.876176 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -73.642 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -130.779 Dist. restrs. and SS energy: 47.337 (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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1388.777257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.777257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.014862 (E_RNA) where: Base-Base interactions energy: -1023.069 where: short stacking energy: -395.032 Base-Backbone interact. energy: -3.978 local terms energy: -408.967584 where: bonds (distance) C4'-P energy: -77.326 bonds (distance) P-C4' energy: -74.696 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -54.086 tors. eta vs tors. theta energy: -120.003 Dist. restrs. and SS energy: 47.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1352.236645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.236645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.526238 (E_RNA) where: Base-Base interactions energy: -975.241 where: short stacking energy: -395.488 Base-Backbone interact. energy: -2.532 local terms energy: -415.753206 where: bonds (distance) C4'-P energy: -75.321 bonds (distance) P-C4' energy: -74.690 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -132.122 Dist. restrs. and SS energy: 41.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1286.401289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.401289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.849838 (E_RNA) where: Base-Base interactions energy: -954.595 where: short stacking energy: -368.653 Base-Backbone interact. energy: -1.970 local terms energy: -386.284881 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -73.202 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -117.083 Dist. restrs. and SS energy: 56.449 (S_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: 154 Temperature: 1.150000 Total energy: -1263.053986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.053986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.781920 (E_RNA) where: Base-Base interactions energy: -910.985 where: short stacking energy: -363.802 Base-Backbone interact. energy: -0.451 local terms energy: -396.346031 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -75.691 flat angles C4'-P-C4' energy: -84.477 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -120.588 Dist. restrs. and SS energy: 44.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1201.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.301120 (E_RNA) where: Base-Base interactions energy: -887.891 where: short stacking energy: -355.383 Base-Backbone interact. energy: -1.711 local terms energy: -360.698771 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -108.657 Dist. restrs. and SS energy: 48.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1115.945075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.945075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.051648 (E_RNA) where: Base-Base interactions energy: -783.960 where: short stacking energy: -308.718 Base-Backbone interact. energy: -0.913 local terms energy: -371.178914 where: bonds (distance) C4'-P energy: -72.400 bonds (distance) P-C4' energy: -79.241 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -97.525 Dist. restrs. and SS energy: 40.107 (S_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: 154 Temperature: 1.300000 Total energy: -1107.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.014366 (E_RNA) where: Base-Base interactions energy: -826.457 where: short stacking energy: -347.315 Base-Backbone interact. energy: 2.575 local terms energy: -337.132044 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: 53.554 (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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -978.648902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.648902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.168513 (E_RNA) where: Base-Base interactions energy: -739.115 where: short stacking energy: -290.791 Base-Backbone interact. energy: -0.265 local terms energy: -286.789065 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -64.839 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: 47.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1421.493330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.493330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.077621 (E_RNA) where: Base-Base interactions energy: -1032.581 where: short stacking energy: -414.896 Base-Backbone interact. energy: -2.827 local terms energy: -440.669255 where: bonds (distance) C4'-P energy: -73.902 bonds (distance) P-C4' energy: -83.631 flat angles C4'-P-C4' energy: -86.653 flat angles P-C4'-P energy: -68.225 tors. eta vs tors. theta energy: -128.258 Dist. restrs. and SS energy: 54.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1383.030072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.030072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.507098 (E_RNA) where: Base-Base interactions energy: -986.534 where: short stacking energy: -405.663 Base-Backbone interact. energy: -1.303 local terms energy: -440.669868 where: bonds (distance) C4'-P energy: -83.218 bonds (distance) P-C4' energy: -82.962 flat angles C4'-P-C4' energy: -83.748 flat angles P-C4'-P energy: -61.830 tors. eta vs tors. theta energy: -128.912 Dist. restrs. and SS energy: 45.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1351.498676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.498676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.487031 (E_RNA) where: Base-Base interactions energy: -1009.767 where: short stacking energy: -406.195 Base-Backbone interact. energy: -1.380 local terms energy: -390.340185 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -82.276 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -122.581 Dist. restrs. and SS energy: 49.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1334.441524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.441524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.014029 (E_RNA) where: Base-Base interactions energy: -970.971 where: short stacking energy: -407.145 Base-Backbone interact. energy: 0.876 local terms energy: -405.918942 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -127.825 Dist. restrs. and SS energy: 41.573 (S_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: 155 Temperature: 1.100000 Total energy: -1276.845552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.845552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.640184 (E_RNA) where: Base-Base interactions energy: -954.802 where: short stacking energy: -384.609 Base-Backbone interact. energy: -1.223 local terms energy: -382.615265 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -117.361 Dist. restrs. and SS energy: 61.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1286.808386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.808386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.918728 (E_RNA) where: Base-Base interactions energy: -938.593 where: short stacking energy: -392.650 Base-Backbone interact. energy: -2.115 local terms energy: -384.210728 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -90.254 flat angles P-C4'-P energy: -53.204 tors. eta vs tors. theta energy: -118.903 Dist. restrs. and SS energy: 38.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1209.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.503623 (E_RNA) where: Base-Base interactions energy: -875.332 where: short stacking energy: -356.452 Base-Backbone interact. energy: 0.975 local terms energy: -378.146447 where: bonds (distance) C4'-P energy: -72.203 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -106.139 Dist. restrs. and SS energy: 42.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1097.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.464437 (E_RNA) where: Base-Base interactions energy: -798.454 where: short stacking energy: -327.644 Base-Backbone interact. energy: -0.821 local terms energy: -339.189227 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -71.947 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -92.940 Dist. restrs. and SS energy: 40.614 (S_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: 155 Temperature: 1.300000 Total energy: -1108.410505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.410505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.154219 (E_RNA) where: Base-Base interactions energy: -784.701 where: short stacking energy: -323.818 Base-Backbone interact. energy: 0.329 local terms energy: -373.782266 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -102.273 Dist. restrs. and SS energy: 49.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -977.422311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.422311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.858376 (E_RNA) where: Base-Base interactions energy: -730.627 where: short stacking energy: -282.778 Base-Backbone interact. energy: -0.123 local terms energy: -290.108149 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 43.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1436.462343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.462343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.541968 (E_RNA) where: Base-Base interactions energy: -1038.521 where: short stacking energy: -422.208 Base-Backbone interact. energy: 0.238 local terms energy: -451.258059 where: bonds (distance) C4'-P energy: -81.196 bonds (distance) P-C4' energy: -84.596 flat angles C4'-P-C4' energy: -84.175 flat angles P-C4'-P energy: -65.146 tors. eta vs tors. theta energy: -136.145 Dist. restrs. and SS energy: 53.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1398.917119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.917119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.356152 (E_RNA) where: Base-Base interactions energy: -1037.198 where: short stacking energy: -424.812 Base-Backbone interact. energy: -1.910 local terms energy: -416.247973 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -125.590 Dist. restrs. and SS energy: 56.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1389.499255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.499255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.813178 (E_RNA) where: Base-Base interactions energy: -1008.208 where: short stacking energy: -401.193 Base-Backbone interact. energy: -2.110 local terms energy: -423.495017 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -72.425 flat angles C4'-P-C4' energy: -86.600 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -127.424 Dist. restrs. and SS energy: 44.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1364.792754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.792754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.596495 (E_RNA) where: Base-Base interactions energy: -993.401 where: short stacking energy: -414.894 Base-Backbone interact. energy: -2.857 local terms energy: -421.338263 where: bonds (distance) C4'-P energy: -79.806 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -126.080 Dist. restrs. and SS energy: 52.804 (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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1294.707962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.707962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.853466 (E_RNA) where: Base-Base interactions energy: -946.762 where: short stacking energy: -398.886 Base-Backbone interact. energy: -1.226 local terms energy: -395.864800 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -132.148 Dist. restrs. and SS energy: 49.146 (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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1278.077274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.077274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.987380 (E_RNA) where: Base-Base interactions energy: -919.365 where: short stacking energy: -374.896 Base-Backbone interact. energy: -1.314 local terms energy: -397.308500 where: bonds (distance) C4'-P energy: -83.175 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -77.645 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -115.562 Dist. restrs. and SS energy: 39.910 (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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1229.131504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.131504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.698649 (E_RNA) where: Base-Base interactions energy: -904.408 where: short stacking energy: -366.024 Base-Backbone interact. energy: -1.333 local terms energy: -374.957592 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -87.749 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -112.528 Dist. restrs. and SS energy: 51.567 (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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1131.281593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.281593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.163366 (E_RNA) where: Base-Base interactions energy: -829.907 where: short stacking energy: -324.513 Base-Backbone interact. energy: -1.653 local terms energy: -342.602820 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -74.196 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -100.307 Dist. restrs. and SS energy: 42.882 (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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1118.644553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.644553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.399926 (E_RNA) where: Base-Base interactions energy: -845.499 where: short stacking energy: -326.127 Base-Backbone interact. energy: -1.424 local terms energy: -319.476888 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -91.661 Dist. restrs. and SS energy: 47.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1019.263029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.263029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.989375 (E_RNA) where: Base-Base interactions energy: -770.347 where: short stacking energy: -301.126 Base-Backbone interact. energy: -0.629 local terms energy: -293.013342 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -82.192 Dist. restrs. and SS energy: 44.726 (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: 157 Temperature: 0.900000 Total energy: -1415.321115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.321115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.206601 (E_RNA) where: Base-Base interactions energy: -1037.659 where: short stacking energy: -427.476 Base-Backbone interact. energy: -0.930 local terms energy: -425.617009 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -82.246 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -131.946 Dist. restrs. and SS energy: 48.885 (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: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1388.436388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.436388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.985523 (E_RNA) where: Base-Base interactions energy: -1017.985 where: short stacking energy: -420.869 Base-Backbone interact. energy: -2.343 local terms energy: -420.657711 where: bonds (distance) C4'-P energy: -72.204 bonds (distance) P-C4' energy: -72.079 flat angles C4'-P-C4' energy: -88.094 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -126.685 Dist. restrs. and SS energy: 52.549 (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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1381.129106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.129106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.842567 (E_RNA) where: Base-Base interactions energy: -1003.456 where: short stacking energy: -410.218 Base-Backbone interact. energy: -1.976 local terms energy: -421.410266 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -78.905 flat angles C4'-P-C4' energy: -88.838 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -127.350 Dist. restrs. and SS energy: 45.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1361.257903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.257903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.725524 (E_RNA) where: Base-Base interactions energy: -986.871 where: short stacking energy: -395.334 Base-Backbone interact. energy: -1.865 local terms energy: -426.989483 where: bonds (distance) C4'-P energy: -82.371 bonds (distance) P-C4' energy: -70.679 flat angles C4'-P-C4' energy: -90.616 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -129.846 Dist. restrs. and SS energy: 54.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1284.632453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.632453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.831728 (E_RNA) where: Base-Base interactions energy: -952.508 where: short stacking energy: -394.708 Base-Backbone interact. energy: 0.008 local terms energy: -374.331987 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -117.866 Dist. restrs. and SS energy: 42.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1251.215410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.215410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.404772 (E_RNA) where: Base-Base interactions energy: -912.337 where: short stacking energy: -375.609 Base-Backbone interact. energy: -1.981 local terms energy: -383.086691 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -78.671 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -123.398 Dist. restrs. and SS energy: 46.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1233.131901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.131901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.368313 (E_RNA) where: Base-Base interactions energy: -879.005 where: short stacking energy: -367.820 Base-Backbone interact. energy: -1.551 local terms energy: -392.811856 where: bonds (distance) C4'-P energy: -75.405 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -121.251 Dist. restrs. and SS energy: 40.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1156.255238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.255238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.162402 (E_RNA) where: Base-Base interactions energy: -857.701 where: short stacking energy: -349.417 Base-Backbone interact. energy: -0.587 local terms energy: -340.873605 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -105.526 Dist. restrs. and SS energy: 42.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1094.299262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.299262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.638396 (E_RNA) where: Base-Base interactions energy: -788.538 where: short stacking energy: -321.032 Base-Backbone interact. energy: -1.248 local terms energy: -351.851910 where: bonds (distance) C4'-P energy: -74.155 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -92.458 Dist. restrs. and SS energy: 47.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1029.832872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.832872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.941196 (E_RNA) where: Base-Base interactions energy: -753.584 where: short stacking energy: -296.920 Base-Backbone interact. energy: -1.952 local terms energy: -324.405445 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -83.241 Dist. restrs. and SS energy: 50.108 (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: 158 Temperature: 0.900000 Total energy: -1421.004117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.004117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.194798 (E_RNA) where: Base-Base interactions energy: -1035.200 where: short stacking energy: -435.738 Base-Backbone interact. energy: -1.986 local terms energy: -436.008934 where: bonds (distance) C4'-P energy: -83.768 bonds (distance) P-C4' energy: -83.938 flat angles C4'-P-C4' energy: -86.280 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -127.905 Dist. restrs. and SS energy: 52.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1416.034197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.034197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.978933 (E_RNA) where: Base-Base interactions energy: -1034.093 where: short stacking energy: -440.691 Base-Backbone interact. energy: -0.414 local terms energy: -433.471694 where: bonds (distance) C4'-P energy: -77.893 bonds (distance) P-C4' energy: -69.966 flat angles C4'-P-C4' energy: -87.930 flat angles P-C4'-P energy: -56.172 tors. eta vs tors. theta energy: -141.510 Dist. restrs. and SS energy: 51.945 (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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1379.203649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.203649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.573338 (E_RNA) where: Base-Base interactions energy: -1008.612 where: short stacking energy: -406.534 Base-Backbone interact. energy: -2.423 local terms energy: -415.537503 where: bonds (distance) C4'-P energy: -78.210 bonds (distance) P-C4' energy: -75.652 flat angles C4'-P-C4' energy: -85.407 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -123.637 Dist. restrs. and SS energy: 47.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1324.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.456622 (E_RNA) where: Base-Base interactions energy: -957.457 where: short stacking energy: -416.575 Base-Backbone interact. energy: -1.832 local terms energy: -408.167552 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -69.166 flat angles C4'-P-C4' energy: -82.974 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -127.965 Dist. restrs. and SS energy: 42.740 (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: 158 Temperature: 1.100000 Total energy: -1286.544625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.544625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.258138 (E_RNA) where: Base-Base interactions energy: -950.180 where: short stacking energy: -388.971 Base-Backbone interact. energy: -0.479 local terms energy: -383.599533 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -68.649 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -114.992 Dist. restrs. and SS energy: 47.714 (S_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: 158 Temperature: 1.150000 Total energy: -1287.155695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.155695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.139982 (E_RNA) where: Base-Base interactions energy: -934.524 where: short stacking energy: -384.704 Base-Backbone interact. energy: -0.929 local terms energy: -397.687173 where: bonds (distance) C4'-P energy: -72.385 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -79.662 flat angles P-C4'-P energy: -60.717 tors. eta vs tors. theta energy: -121.409 Dist. restrs. and SS energy: 45.984 (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: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1209.790671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.790671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.141957 (E_RNA) where: Base-Base interactions energy: -887.192 where: short stacking energy: -356.805 Base-Backbone interact. energy: -2.889 local terms energy: -362.060551 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -73.801 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -110.816 Dist. restrs. and SS energy: 42.351 (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: 158 Temperature: 1.250000 Total energy: -1111.506369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.506369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.508329 (E_RNA) where: Base-Base interactions energy: -803.857 where: short stacking energy: -333.562 Base-Backbone interact. energy: -2.301 local terms energy: -340.350554 where: bonds (distance) C4'-P energy: -62.948 bonds (distance) P-C4' energy: -71.747 flat angles C4'-P-C4' energy: -73.570 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -100.743 Dist. restrs. and SS energy: 35.002 (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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1109.648218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.648218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.482278 (E_RNA) where: Base-Base interactions energy: -821.422 where: short stacking energy: -310.315 Base-Backbone interact. energy: -1.238 local terms energy: -336.822009 where: bonds (distance) C4'-P energy: -74.281 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -89.590 Dist. restrs. and SS energy: 49.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -958.776182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.776182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.887396 (E_RNA) where: Base-Base interactions energy: -713.960 where: short stacking energy: -282.471 Base-Backbone interact. energy: -3.123 local terms energy: -295.804694 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 54.111 (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: 159 Temperature: 0.900000 Total energy: -1413.448506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.448506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.057126 (E_RNA) where: Base-Base interactions energy: -1027.470 where: short stacking energy: -403.322 Base-Backbone interact. energy: -0.749 local terms energy: -436.838071 where: bonds (distance) C4'-P energy: -78.371 bonds (distance) P-C4' energy: -81.323 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -64.148 tors. eta vs tors. theta energy: -131.059 Dist. restrs. and SS energy: 51.609 (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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1419.216551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.216551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.002364 (E_RNA) where: Base-Base interactions energy: -1028.132 where: short stacking energy: -416.003 Base-Backbone interact. energy: -1.357 local terms energy: -441.514029 where: bonds (distance) C4'-P energy: -84.105 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -91.171 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -132.841 Dist. restrs. and SS energy: 51.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1382.680049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.680049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.973600 (E_RNA) where: Base-Base interactions energy: -1031.325 where: short stacking energy: -416.270 Base-Backbone interact. energy: -1.928 local terms energy: -401.720633 where: bonds (distance) C4'-P energy: -80.687 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -80.367 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -121.055 Dist. restrs. and SS energy: 52.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1310.582837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.582837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.592755 (E_RNA) where: Base-Base interactions energy: -948.153 where: short stacking energy: -390.769 Base-Backbone interact. energy: -2.312 local terms energy: -408.127094 where: bonds (distance) C4'-P energy: -75.053 bonds (distance) P-C4' energy: -71.298 flat angles C4'-P-C4' energy: -84.741 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -127.084 Dist. restrs. and SS energy: 48.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1320.136946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.136946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.610084 (E_RNA) where: Base-Base interactions energy: -960.748 where: short stacking energy: -392.259 Base-Backbone interact. energy: -1.359 local terms energy: -404.503648 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -85.288 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -122.346 Dist. restrs. and SS energy: 46.473 (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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1267.197484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.197484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.251029 (E_RNA) where: Base-Base interactions energy: -929.380 where: short stacking energy: -366.588 Base-Backbone interact. energy: 1.220 local terms energy: -391.090824 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -81.341 flat angles C4'-P-C4' energy: -85.349 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -113.207 Dist. restrs. and SS energy: 52.054 (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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1245.713030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.713030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.485506 (E_RNA) where: Base-Base interactions energy: -913.505 where: short stacking energy: -363.179 Base-Backbone interact. energy: -2.535 local terms energy: -372.445299 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -117.582 Dist. restrs. and SS energy: 42.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1186.530240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.530240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.380504 (E_RNA) where: Base-Base interactions energy: -877.489 where: short stacking energy: -352.378 Base-Backbone interact. energy: 0.342 local terms energy: -353.233182 where: bonds (distance) C4'-P energy: -74.359 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -101.900 Dist. restrs. and SS energy: 43.850 (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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1101.455299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.160355 (E_RNA) where: Base-Base interactions energy: -813.533 where: short stacking energy: -313.357 Base-Backbone interact. energy: 0.167 local terms energy: -330.794034 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -99.043 Dist. restrs. and SS energy: 42.705 (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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -963.381849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.381849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.445688 (E_RNA) where: Base-Base interactions energy: -689.797 where: short stacking energy: -289.769 Base-Backbone interact. energy: -0.335 local terms energy: -313.314342 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: 40.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1435.375320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.375320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.563583 (E_RNA) where: Base-Base interactions energy: -1041.666 where: short stacking energy: -417.691 Base-Backbone interact. energy: -1.731 local terms energy: -446.165905 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -80.523 flat angles C4'-P-C4' energy: -88.558 flat angles P-C4'-P energy: -69.520 tors. eta vs tors. theta energy: -130.474 Dist. restrs. and SS energy: 54.188 (S_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: 160 Temperature: 0.950000 Total energy: -1408.377290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.377290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.574862 (E_RNA) where: Base-Base interactions energy: -1031.556 where: short stacking energy: -430.352 Base-Backbone interact. energy: -1.725 local terms energy: -430.294015 where: bonds (distance) C4'-P energy: -76.617 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -95.689 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -136.177 Dist. restrs. and SS energy: 55.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1384.407274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.407274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.791816 (E_RNA) where: Base-Base interactions energy: -1016.897 where: short stacking energy: -404.992 Base-Backbone interact. energy: -3.517 local terms energy: -415.378147 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -76.847 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -126.986 Dist. restrs. and SS energy: 51.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1320.584278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.584278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.326380 (E_RNA) where: Base-Base interactions energy: -959.124 where: short stacking energy: -394.809 Base-Backbone interact. energy: -0.888 local terms energy: -405.313986 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -80.776 flat angles C4'-P-C4' energy: -87.323 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -121.482 Dist. restrs. and SS energy: 44.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1287.084496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.748642 (E_RNA) where: Base-Base interactions energy: -923.068 where: short stacking energy: -363.013 Base-Backbone interact. energy: -2.765 local terms energy: -405.915925 where: bonds (distance) C4'-P energy: -73.359 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -124.322 Dist. restrs. and SS energy: 44.664 (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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1274.646372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.646372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.753545 (E_RNA) where: Base-Base interactions energy: -961.129 where: short stacking energy: -364.421 Base-Backbone interact. energy: -0.837 local terms energy: -361.787405 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -102.682 Dist. restrs. and SS energy: 49.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1190.724322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.724322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.200756 (E_RNA) where: Base-Base interactions energy: -878.564 where: short stacking energy: -357.947 Base-Backbone interact. energy: -0.814 local terms energy: -350.822332 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -68.362 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -107.917 Dist. restrs. and SS energy: 39.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1138.365873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.365873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.899588 (E_RNA) where: Base-Base interactions energy: -830.123 where: short stacking energy: -332.915 Base-Backbone interact. energy: -1.616 local terms energy: -365.160976 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -77.603 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -54.125 tors. eta vs tors. theta energy: -96.200 Dist. restrs. and SS energy: 58.534 (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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1119.582649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.582649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.670398 (E_RNA) where: Base-Base interactions energy: -838.760 where: short stacking energy: -359.592 Base-Backbone interact. energy: -0.197 local terms energy: -324.713769 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -111.944 Dist. restrs. and SS energy: 44.088 (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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -977.003532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.003532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.543755 (E_RNA) where: Base-Base interactions energy: -705.350 where: short stacking energy: -289.020 Base-Backbone interact. energy: 0.830 local terms energy: -315.023497 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -82.589 Dist. restrs. and SS energy: 42.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1434.011149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.011149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.550447 (E_RNA) where: Base-Base interactions energy: -1047.503 where: short stacking energy: -434.176 Base-Backbone interact. energy: -2.268 local terms energy: -433.778878 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -78.560 flat angles C4'-P-C4' energy: -85.971 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -136.553 Dist. restrs. and SS energy: 49.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1402.371167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.371167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.602719 (E_RNA) where: Base-Base interactions energy: -1031.439 where: short stacking energy: -419.755 Base-Backbone interact. energy: -3.511 local terms energy: -423.652581 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -86.002 flat angles P-C4'-P energy: -62.780 tors. eta vs tors. theta energy: -128.386 Dist. restrs. and SS energy: 56.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1357.469022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.469022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.067816 (E_RNA) where: Base-Base interactions energy: -1006.192 where: short stacking energy: -421.969 Base-Backbone interact. energy: -0.863 local terms energy: -401.012028 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -76.335 flat angles C4'-P-C4' energy: -81.863 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -123.909 Dist. restrs. and SS energy: 50.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1309.290566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.290566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.182214 (E_RNA) where: Base-Base interactions energy: -949.079 where: short stacking energy: -397.223 Base-Backbone interact. energy: -1.796 local terms energy: -402.307081 where: bonds (distance) C4'-P energy: -81.378 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -78.140 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -123.922 Dist. restrs. and SS energy: 43.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1321.458341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.458341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.293943 (E_RNA) where: Base-Base interactions energy: -978.210 where: short stacking energy: -402.613 Base-Backbone interact. energy: -0.244 local terms energy: -391.840180 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -128.717 Dist. restrs. and SS energy: 48.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1265.274842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.274842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.351072 (E_RNA) where: Base-Base interactions energy: -927.993 where: short stacking energy: -376.060 Base-Backbone interact. energy: 1.784 local terms energy: -381.142057 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -68.994 flat angles C4'-P-C4' energy: -77.128 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -114.950 Dist. restrs. and SS energy: 42.076 (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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1217.682614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.682614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.698290 (E_RNA) where: Base-Base interactions energy: -883.707 where: short stacking energy: -356.094 Base-Backbone interact. energy: -1.760 local terms energy: -373.231200 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -75.819 flat angles P-C4'-P energy: -53.168 tors. eta vs tors. theta energy: -113.443 Dist. restrs. and SS energy: 41.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1149.516437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.516437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.292065 (E_RNA) where: Base-Base interactions energy: -824.283 where: short stacking energy: -342.926 Base-Backbone interact. energy: -1.289 local terms energy: -365.720089 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -102.344 Dist. restrs. and SS energy: 41.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1102.568157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.568157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.639060 (E_RNA) where: Base-Base interactions energy: -794.548 where: short stacking energy: -327.296 Base-Backbone interact. energy: -1.613 local terms energy: -349.478016 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -80.146 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -91.919 Dist. restrs. and SS energy: 43.071 (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: 161 Temperature: 1.350000 Total energy: -916.433362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.433362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.481844 (E_RNA) where: Base-Base interactions energy: -656.558 where: short stacking energy: -271.980 Base-Backbone interact. energy: -0.652 local terms energy: -294.271846 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -70.444 Dist. restrs. and SS energy: 35.048 (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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1437.971410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.971410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.550238 (E_RNA) where: Base-Base interactions energy: -1051.132 where: short stacking energy: -435.527 Base-Backbone interact. energy: -1.414 local terms energy: -436.003939 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -78.358 flat angles C4'-P-C4' energy: -92.457 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -131.045 Dist. restrs. and SS energy: 50.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1410.291185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.291185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.550622 (E_RNA) where: Base-Base interactions energy: -1048.550 where: short stacking energy: -432.806 Base-Backbone interact. energy: 3.485 local terms energy: -417.486132 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -83.521 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -125.612 Dist. restrs. and SS energy: 52.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1359.109126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.109126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.882750 (E_RNA) where: Base-Base interactions energy: -994.925 where: short stacking energy: -398.736 Base-Backbone interact. energy: -1.577 local terms energy: -411.380782 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -82.773 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -131.800 Dist. restrs. and SS energy: 48.774 (S_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: 162 Temperature: 1.050000 Total energy: -1324.266627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.266627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.311632 (E_RNA) where: Base-Base interactions energy: -959.651 where: short stacking energy: -400.837 Base-Backbone interact. energy: 1.078 local terms energy: -415.737771 where: bonds (distance) C4'-P energy: -77.701 bonds (distance) P-C4' energy: -85.603 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -60.501 tors. eta vs tors. theta energy: -113.263 Dist. restrs. and SS energy: 50.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1298.648194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.648194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.210238 (E_RNA) where: Base-Base interactions energy: -959.714 where: short stacking energy: -405.178 Base-Backbone interact. energy: 1.840 local terms energy: -384.336264 where: bonds (distance) C4'-P energy: -65.267 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -112.118 Dist. restrs. and SS energy: 43.562 (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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1237.212279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.212279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.151167 (E_RNA) where: Base-Base interactions energy: -903.090 where: short stacking energy: -365.750 Base-Backbone interact. energy: -1.874 local terms energy: -376.186903 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -77.890 flat angles C4'-P-C4' energy: -86.984 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -113.251 Dist. restrs. and SS energy: 43.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1152.925492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.925492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.405524 (E_RNA) where: Base-Base interactions energy: -840.120 where: short stacking energy: -358.935 Base-Backbone interact. energy: -1.282 local terms energy: -354.003544 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -74.171 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -104.622 Dist. restrs. and SS energy: 42.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1188.518049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.518049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.512549 (E_RNA) where: Base-Base interactions energy: -878.600 where: short stacking energy: -341.496 Base-Backbone interact. energy: -1.087 local terms energy: -350.824953 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -104.935 Dist. restrs. and SS energy: 41.994 (S_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: 162 Temperature: 1.300000 Total energy: -1094.465818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.465818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.392428 (E_RNA) where: Base-Base interactions energy: -814.875 where: short stacking energy: -326.265 Base-Backbone interact. energy: 1.623 local terms energy: -324.140226 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -90.042 Dist. restrs. and SS energy: 42.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -972.053118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.053118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.719817 (E_RNA) where: Base-Base interactions energy: -680.319 where: short stacking energy: -293.853 Base-Backbone interact. energy: -1.979 local terms energy: -320.421836 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: 30.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1428.275321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.275321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.603419 (E_RNA) where: Base-Base interactions energy: -1039.458 where: short stacking energy: -442.793 Base-Backbone interact. energy: -0.813 local terms energy: -436.332405 where: bonds (distance) C4'-P energy: -76.203 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -91.388 flat angles P-C4'-P energy: -61.316 tors. eta vs tors. theta energy: -136.513 Dist. restrs. and SS energy: 48.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1366.100453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.100453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.598996 (E_RNA) where: Base-Base interactions energy: -1004.884 where: short stacking energy: -416.456 Base-Backbone interact. energy: -0.348 local terms energy: -408.367439 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -125.426 Dist. restrs. and SS energy: 47.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1377.793456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.793456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.006763 (E_RNA) where: Base-Base interactions energy: -1031.396 where: short stacking energy: -422.045 Base-Backbone interact. energy: -0.879 local terms energy: -396.731556 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -84.799 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -116.896 Dist. restrs. and SS energy: 51.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1333.034618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.034618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.809677 (E_RNA) where: Base-Base interactions energy: -958.857 where: short stacking energy: -419.079 Base-Backbone interact. energy: 0.460 local terms energy: -423.411834 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -75.363 flat angles C4'-P-C4' energy: -89.077 flat angles P-C4'-P energy: -61.037 tors. eta vs tors. theta energy: -130.434 Dist. restrs. and SS energy: 48.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1304.974149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.974149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.815344 (E_RNA) where: Base-Base interactions energy: -940.784 where: short stacking energy: -380.463 Base-Backbone interact. energy: 0.554 local terms energy: -409.585887 where: bonds (distance) C4'-P energy: -76.190 bonds (distance) P-C4' energy: -65.295 flat angles C4'-P-C4' energy: -92.373 flat angles P-C4'-P energy: -64.371 tors. eta vs tors. theta energy: -111.358 Dist. restrs. and SS energy: 44.841 (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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1257.244316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.244316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.360973 (E_RNA) where: Base-Base interactions energy: -923.565 where: short stacking energy: -369.969 Base-Backbone interact. energy: -1.164 local terms energy: -378.632562 where: bonds (distance) C4'-P energy: -65.277 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -112.563 Dist. restrs. and SS energy: 46.117 (S_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: 163 Temperature: 1.200000 Total energy: -1211.616789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.616789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.065566 (E_RNA) where: Base-Base interactions energy: -870.267 where: short stacking energy: -357.436 Base-Backbone interact. energy: 2.936 local terms energy: -391.734540 where: bonds (distance) C4'-P energy: -78.219 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -54.834 tors. eta vs tors. theta energy: -113.804 Dist. restrs. and SS energy: 47.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1222.653222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.653222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.578005 (E_RNA) where: Base-Base interactions energy: -892.910 where: short stacking energy: -356.846 Base-Backbone interact. energy: 0.642 local terms energy: -373.310692 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -115.242 Dist. restrs. and SS energy: 42.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1109.234405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.234405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.892986 (E_RNA) where: Base-Base interactions energy: -823.062 where: short stacking energy: -338.117 Base-Backbone interact. energy: -0.165 local terms energy: -330.666595 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -76.613 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -99.810 Dist. restrs. and SS energy: 44.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -974.325355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.325355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.776170 (E_RNA) where: Base-Base interactions energy: -694.197 where: short stacking energy: -277.592 Base-Backbone interact. energy: -0.243 local terms energy: -317.335889 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -77.756 Dist. restrs. and SS energy: 37.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1428.847054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.847054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.323640 (E_RNA) where: Base-Base interactions energy: -1031.077 where: short stacking energy: -408.752 Base-Backbone interact. energy: -4.577 local terms energy: -448.669916 where: bonds (distance) C4'-P energy: -80.415 bonds (distance) P-C4' energy: -76.791 flat angles C4'-P-C4' energy: -97.056 flat angles P-C4'-P energy: -61.681 tors. eta vs tors. theta energy: -132.727 Dist. restrs. and SS energy: 55.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1368.824038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.824038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.523826 (E_RNA) where: Base-Base interactions energy: -995.694 where: short stacking energy: -409.008 Base-Backbone interact. energy: -2.533 local terms energy: -414.296793 where: bonds (distance) C4'-P energy: -70.386 bonds (distance) P-C4' energy: -75.135 flat angles C4'-P-C4' energy: -83.941 flat angles P-C4'-P energy: -60.666 tors. eta vs tors. theta energy: -124.169 Dist. restrs. and SS energy: 43.700 (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: 164 Temperature: 1.000000 Total energy: -1398.655411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.655411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.087585 (E_RNA) where: Base-Base interactions energy: -1040.314 where: short stacking energy: -430.982 Base-Backbone interact. energy: -1.120 local terms energy: -410.653463 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -67.167 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -61.160 tors. eta vs tors. theta energy: -132.577 Dist. restrs. and SS energy: 53.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1314.955110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.955110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.807879 (E_RNA) where: Base-Base interactions energy: -952.356 where: short stacking energy: -393.945 Base-Backbone interact. energy: -3.572 local terms energy: -405.880829 where: bonds (distance) C4'-P energy: -82.357 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -89.103 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -115.289 Dist. restrs. and SS energy: 46.853 (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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1315.876012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.876012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.514417 (E_RNA) where: Base-Base interactions energy: -979.423 where: short stacking energy: -403.828 Base-Backbone interact. energy: -1.126 local terms energy: -380.965681 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -63.353 tors. eta vs tors. theta energy: -111.307 Dist. restrs. and SS energy: 45.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1281.744382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.744382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.587647 (E_RNA) where: Base-Base interactions energy: -938.182 where: short stacking energy: -387.695 Base-Backbone interact. energy: 0.648 local terms energy: -386.053155 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -121.899 Dist. restrs. and SS energy: 41.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1244.795021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.795021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.175168 (E_RNA) where: Base-Base interactions energy: -906.609 where: short stacking energy: -376.586 Base-Backbone interact. energy: 0.006 local terms energy: -380.572372 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -117.598 Dist. restrs. and SS energy: 42.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1170.841400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.841400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.425792 (E_RNA) where: Base-Base interactions energy: -845.898 where: short stacking energy: -343.856 Base-Backbone interact. energy: -2.239 local terms energy: -368.287817 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -83.267 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -102.454 Dist. restrs. and SS energy: 45.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1114.624239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.624239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.583354 (E_RNA) where: Base-Base interactions energy: -825.966 where: short stacking energy: -338.469 Base-Backbone interact. energy: 2.638 local terms energy: -337.255089 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -98.005 Dist. restrs. and SS energy: 45.959 (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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1001.458788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.458788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.481044 (E_RNA) where: Base-Base interactions energy: -703.410 where: short stacking energy: -289.834 Base-Backbone interact. energy: -0.473 local terms energy: -326.598641 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -94.838 Dist. restrs. and SS energy: 29.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1429.466921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.466921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.010611 (E_RNA) where: Base-Base interactions energy: -1042.891 where: short stacking energy: -428.458 Base-Backbone interact. energy: -2.708 local terms energy: -441.411730 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -89.978 flat angles P-C4'-P energy: -69.980 tors. eta vs tors. theta energy: -129.745 Dist. restrs. and SS energy: 57.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1403.412081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.412081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.732829 (E_RNA) where: Base-Base interactions energy: -1033.222 where: short stacking energy: -424.773 Base-Backbone interact. energy: -0.421 local terms energy: -425.089882 where: bonds (distance) C4'-P energy: -84.032 bonds (distance) P-C4' energy: -80.797 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -127.814 Dist. restrs. and SS energy: 55.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1360.115751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.115751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.342286 (E_RNA) where: Base-Base interactions energy: -978.056 where: short stacking energy: -408.303 Base-Backbone interact. energy: -1.644 local terms energy: -427.641784 where: bonds (distance) C4'-P energy: -67.899 bonds (distance) P-C4' energy: -70.366 flat angles C4'-P-C4' energy: -90.556 flat angles P-C4'-P energy: -69.465 tors. eta vs tors. theta energy: -129.356 Dist. restrs. and SS energy: 47.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1327.539264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.539264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.522007 (E_RNA) where: Base-Base interactions energy: -970.787 where: short stacking energy: -391.530 Base-Backbone interact. energy: -1.204 local terms energy: -409.530498 where: bonds (distance) C4'-P energy: -79.371 bonds (distance) P-C4' energy: -77.510 flat angles C4'-P-C4' energy: -80.942 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -113.183 Dist. restrs. and SS energy: 53.983 (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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1329.241372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.241372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.167543 (E_RNA) where: Base-Base interactions energy: -977.404 where: short stacking energy: -406.314 Base-Backbone interact. energy: 0.509 local terms energy: -401.273019 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -81.402 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -124.559 Dist. restrs. and SS energy: 48.926 (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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1314.597174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.597174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.609604 (E_RNA) where: Base-Base interactions energy: -959.401 where: short stacking energy: -396.473 Base-Backbone interact. energy: -1.265 local terms energy: -401.943380 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -83.283 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -128.619 Dist. restrs. and SS energy: 48.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1230.461774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.461774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.604334 (E_RNA) where: Base-Base interactions energy: -920.269 where: short stacking energy: -383.121 Base-Backbone interact. energy: -3.451 local terms energy: -356.883940 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -116.399 Dist. restrs. and SS energy: 50.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1137.368973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.368973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.254541 (E_RNA) where: Base-Base interactions energy: -816.991 where: short stacking energy: -331.324 Base-Backbone interact. energy: -1.235 local terms energy: -359.028517 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -80.878 flat angles P-C4'-P energy: -54.881 tors. eta vs tors. theta energy: -95.016 Dist. restrs. and SS energy: 39.886 (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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1131.648467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.648467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.221646 (E_RNA) where: Base-Base interactions energy: -840.766 where: short stacking energy: -339.972 Base-Backbone interact. energy: -1.897 local terms energy: -341.558816 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -97.129 Dist. restrs. and SS energy: 52.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1018.263711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.263711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.324119 (E_RNA) where: Base-Base interactions energy: -730.969 where: short stacking energy: -289.542 Base-Backbone interact. energy: -1.529 local terms energy: -338.825991 where: bonds (distance) C4'-P energy: -69.814 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -85.542 Dist. restrs. and SS energy: 53.060 (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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1401.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.089617 (E_RNA) where: Base-Base interactions energy: -1030.868 where: short stacking energy: -426.629 Base-Backbone interact. energy: -1.031 local terms energy: -421.190215 where: bonds (distance) C4'-P energy: -79.997 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -84.275 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -127.555 Dist. restrs. and SS energy: 51.910 (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: 166 Temperature: 0.950000 Total energy: -1396.654117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.654117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.204028 (E_RNA) where: Base-Base interactions energy: -1007.647 where: short stacking energy: -412.647 Base-Backbone interact. energy: -2.428 local terms energy: -438.128280 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -82.262 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -63.653 tors. eta vs tors. theta energy: -129.919 Dist. restrs. and SS energy: 51.550 (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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1349.193586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.193586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.098569 (E_RNA) where: Base-Base interactions energy: -987.044 where: short stacking energy: -427.562 Base-Backbone interact. energy: -3.382 local terms energy: -405.671827 where: bonds (distance) C4'-P energy: -60.582 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -94.733 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -132.105 Dist. restrs. and SS energy: 46.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1341.627273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.627273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.772504 (E_RNA) where: Base-Base interactions energy: -969.854 where: short stacking energy: -408.953 Base-Backbone interact. energy: 1.718 local terms energy: -419.636383 where: bonds (distance) C4'-P energy: -75.754 bonds (distance) P-C4' energy: -82.861 flat angles C4'-P-C4' energy: -87.258 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -119.517 Dist. restrs. and SS energy: 46.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1301.579968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.579968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.304032 (E_RNA) where: Base-Base interactions energy: -968.243 where: short stacking energy: -394.699 Base-Backbone interact. energy: -0.928 local terms energy: -380.133253 where: bonds (distance) C4'-P energy: -75.289 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -124.329 Dist. restrs. and SS energy: 47.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1284.305021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.305021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.567483 (E_RNA) where: Base-Base interactions energy: -956.331 where: short stacking energy: -375.076 Base-Backbone interact. energy: 1.213 local terms energy: -366.450139 where: bonds (distance) C4'-P energy: -63.054 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -76.351 flat angles P-C4'-P energy: -51.326 tors. eta vs tors. theta energy: -115.866 Dist. restrs. and SS energy: 37.262 (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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1248.084089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.084089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.150711 (E_RNA) where: Base-Base interactions energy: -932.662 where: short stacking energy: -345.833 Base-Backbone interact. energy: -0.397 local terms energy: -367.092494 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -81.004 flat angles P-C4'-P energy: -58.870 tors. eta vs tors. theta energy: -111.249 Dist. restrs. and SS energy: 52.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1174.807665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.807665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.273917 (E_RNA) where: Base-Base interactions energy: -850.858 where: short stacking energy: -359.752 Base-Backbone interact. energy: 0.638 local terms energy: -363.054142 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -103.430 Dist. restrs. and SS energy: 38.466 (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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1105.144487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.144487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.145956 (E_RNA) where: Base-Base interactions energy: -807.691 where: short stacking energy: -323.952 Base-Backbone interact. energy: -0.796 local terms energy: -350.658678 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -51.326 tors. eta vs tors. theta energy: -100.327 Dist. restrs. and SS energy: 54.001 (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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1042.447634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.447634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.401849 (E_RNA) where: Base-Base interactions energy: -766.180 where: short stacking energy: -315.890 Base-Backbone interact. energy: 1.300 local terms energy: -316.521479 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -89.474 Dist. restrs. and SS energy: 38.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1432.950481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.950481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.951073 (E_RNA) where: Base-Base interactions energy: -1031.032 where: short stacking energy: -412.269 Base-Backbone interact. energy: -3.316 local terms energy: -453.602817 where: bonds (distance) C4'-P energy: -79.628 bonds (distance) P-C4' energy: -82.618 flat angles C4'-P-C4' energy: -92.616 flat angles P-C4'-P energy: -66.403 tors. eta vs tors. theta energy: -132.337 Dist. restrs. and SS energy: 55.001 (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: 167 Temperature: 0.950000 Total energy: -1399.839952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.944193 (E_RNA) where: Base-Base interactions energy: -1030.957 where: short stacking energy: -413.054 Base-Backbone interact. energy: -1.782 local terms energy: -421.205423 where: bonds (distance) C4'-P energy: -75.351 bonds (distance) P-C4' energy: -78.883 flat angles C4'-P-C4' energy: -82.770 flat angles P-C4'-P energy: -56.147 tors. eta vs tors. theta energy: -128.054 Dist. restrs. and SS energy: 54.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1348.617105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.617105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.956234 (E_RNA) where: Base-Base interactions energy: -975.741 where: short stacking energy: -409.403 Base-Backbone interact. energy: -1.209 local terms energy: -418.005632 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -85.745 flat angles C4'-P-C4' energy: -77.244 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -120.981 Dist. restrs. and SS energy: 46.339 (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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1320.249365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.249365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.174997 (E_RNA) where: Base-Base interactions energy: -969.969 where: short stacking energy: -410.321 Base-Backbone interact. energy: -1.928 local terms energy: -396.278038 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -122.838 Dist. restrs. and SS energy: 47.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1288.335221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.335221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.709620 (E_RNA) where: Base-Base interactions energy: -955.604 where: short stacking energy: -389.952 Base-Backbone interact. energy: 5.084 local terms energy: -386.190077 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -120.140 Dist. restrs. and SS energy: 48.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1277.297163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.297163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.624493 (E_RNA) where: Base-Base interactions energy: -917.111 where: short stacking energy: -367.916 Base-Backbone interact. energy: -1.523 local terms energy: -404.990705 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -69.766 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -66.002 tors. eta vs tors. theta energy: -116.708 Dist. restrs. and SS energy: 46.327 (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: 167 Temperature: 1.200000 Total energy: -1237.112386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.112386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.835872 (E_RNA) where: Base-Base interactions energy: -918.067 where: short stacking energy: -377.978 Base-Backbone interact. energy: 0.128 local terms energy: -363.896384 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -77.555 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -106.557 Dist. restrs. and SS energy: 44.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1164.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.766546 (E_RNA) where: Base-Base interactions energy: -848.182 where: short stacking energy: -331.281 Base-Backbone interact. energy: -0.419 local terms energy: -353.165771 where: bonds (distance) C4'-P energy: -63.787 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -99.326 Dist. restrs. and SS energy: 36.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1098.285969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.285969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.190679 (E_RNA) where: Base-Base interactions energy: -818.221 where: short stacking energy: -338.720 Base-Backbone interact. energy: 4.492 local terms energy: -337.461298 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -99.738 Dist. restrs. and SS energy: 52.905 (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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1072.628113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.628113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.982281 (E_RNA) where: Base-Base interactions energy: -792.801 where: short stacking energy: -334.952 Base-Backbone interact. energy: -2.197 local terms energy: -329.984263 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -91.158 Dist. restrs. and SS energy: 52.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1445.895802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.895802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.977996 (E_RNA) where: Base-Base interactions energy: -1053.463 where: short stacking energy: -436.212 Base-Backbone interact. energy: -1.676 local terms energy: -439.839083 where: bonds (distance) C4'-P energy: -76.282 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -88.252 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -136.077 Dist. restrs. and SS energy: 49.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1401.827268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.827268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.388176 (E_RNA) where: Base-Base interactions energy: -1025.000 where: short stacking energy: -429.981 Base-Backbone interact. energy: -3.327 local terms energy: -426.061030 where: bonds (distance) C4'-P energy: -81.701 bonds (distance) P-C4' energy: -72.369 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -56.327 tors. eta vs tors. theta energy: -135.156 Dist. restrs. and SS energy: 52.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1346.264023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.264023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.725268 (E_RNA) where: Base-Base interactions energy: -965.910 where: short stacking energy: -390.537 Base-Backbone interact. energy: -2.665 local terms energy: -423.149858 where: bonds (distance) C4'-P energy: -77.028 bonds (distance) P-C4' energy: -84.858 flat angles C4'-P-C4' energy: -86.285 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -119.166 Dist. restrs. and SS energy: 45.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1357.774514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.774514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.044140 (E_RNA) where: Base-Base interactions energy: -990.487 where: short stacking energy: -408.466 Base-Backbone interact. energy: 2.350 local terms energy: -414.907435 where: bonds (distance) C4'-P energy: -76.124 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -80.364 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -127.513 Dist. restrs. and SS energy: 45.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1299.114669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.114669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.205140 (E_RNA) where: Base-Base interactions energy: -940.729 where: short stacking energy: -396.701 Base-Backbone interact. energy: -0.778 local terms energy: -403.698241 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -92.605 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -129.203 Dist. restrs. and SS energy: 46.090 (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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1261.402242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.402242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.328410 (E_RNA) where: Base-Base interactions energy: -923.622 where: short stacking energy: -374.900 Base-Backbone interact. energy: -0.765 local terms energy: -379.941521 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -109.753 Dist. restrs. and SS energy: 42.926 (S_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: -1228.181933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.181933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.363428 (E_RNA) where: Base-Base interactions energy: -906.515 where: short stacking energy: -385.297 Base-Backbone interact. energy: -0.756 local terms energy: -364.092970 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -124.092 Dist. restrs. and SS energy: 43.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1177.198418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.198418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.595255 (E_RNA) where: Base-Base interactions energy: -864.449 where: short stacking energy: -350.552 Base-Backbone interact. energy: 0.258 local terms energy: -353.404122 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -107.262 Dist. restrs. and SS energy: 40.397 (S_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: 168 Temperature: 1.300000 Total energy: -1081.645404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.645404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.911264 (E_RNA) where: Base-Base interactions energy: -767.606 where: short stacking energy: -312.859 Base-Backbone interact. energy: -0.194 local terms energy: -352.111419 where: bonds (distance) C4'-P energy: -74.578 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -59.862 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: 38.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1046.623785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.623785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.603377 (E_RNA) where: Base-Base interactions energy: -783.493 where: short stacking energy: -309.945 Base-Backbone interact. energy: -2.809 local terms energy: -298.301448 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: 37.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1410.487921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.487921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.527317 (E_RNA) where: Base-Base interactions energy: -1030.983 where: short stacking energy: -422.863 Base-Backbone interact. energy: 0.047 local terms energy: -435.590851 where: bonds (distance) C4'-P energy: -79.247 bonds (distance) P-C4' energy: -76.966 flat angles C4'-P-C4' energy: -89.599 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -131.474 Dist. restrs. and SS energy: 56.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1393.052768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.052768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.183077 (E_RNA) where: Base-Base interactions energy: -1015.009 where: short stacking energy: -408.825 Base-Backbone interact. energy: -2.571 local terms energy: -424.603441 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -83.230 flat angles C4'-P-C4' energy: -78.555 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -131.122 Dist. restrs. and SS energy: 49.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1336.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.724847 (E_RNA) where: Base-Base interactions energy: -971.965 where: short stacking energy: -400.961 Base-Backbone interact. energy: 0.617 local terms energy: -413.376738 where: bonds (distance) C4'-P energy: -71.671 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -87.102 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -122.428 Dist. restrs. and SS energy: 48.133 (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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1346.765335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.765335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.175012 (E_RNA) where: Base-Base interactions energy: -993.711 where: short stacking energy: -409.609 Base-Backbone interact. energy: 2.745 local terms energy: -403.208959 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -59.335 tors. eta vs tors. theta energy: -131.192 Dist. restrs. and SS energy: 47.410 (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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1296.725519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.725519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.053005 (E_RNA) where: Base-Base interactions energy: -936.323 where: short stacking energy: -399.088 Base-Backbone interact. energy: -1.593 local terms energy: -406.136579 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -88.744 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -130.967 Dist. restrs. and SS energy: 47.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1271.554551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.554551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.612667 (E_RNA) where: Base-Base interactions energy: -926.611 where: short stacking energy: -380.769 Base-Backbone interact. energy: -1.519 local terms energy: -384.482684 where: bonds (distance) C4'-P energy: -66.180 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -80.435 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -117.679 Dist. restrs. and SS energy: 41.058 (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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1220.306431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.306431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.342681 (E_RNA) where: Base-Base interactions energy: -907.682 where: short stacking energy: -386.719 Base-Backbone interact. energy: -1.321 local terms energy: -354.339255 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -124.793 Dist. restrs. and SS energy: 43.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1190.101628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.101628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.999216 (E_RNA) where: Base-Base interactions energy: -875.938 where: short stacking energy: -355.313 Base-Backbone interact. energy: -0.775 local terms energy: -361.286801 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -112.336 Dist. restrs. and SS energy: 47.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1121.725200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.725200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.463870 (E_RNA) where: Base-Base interactions energy: -830.721 where: short stacking energy: -333.186 Base-Backbone interact. energy: 0.687 local terms energy: -340.429687 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -81.650 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -97.749 Dist. restrs. and SS energy: 48.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1115.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.918017 (E_RNA) where: Base-Base interactions energy: -810.780 where: short stacking energy: -322.426 Base-Backbone interact. energy: 1.398 local terms energy: -340.536644 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -98.451 Dist. restrs. and SS energy: 34.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1424.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.313843 (E_RNA) where: Base-Base interactions energy: -1030.870 where: short stacking energy: -414.600 Base-Backbone interact. energy: -1.951 local terms energy: -445.493123 where: bonds (distance) C4'-P energy: -86.631 bonds (distance) P-C4' energy: -89.722 flat angles C4'-P-C4' energy: -87.905 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -131.531 Dist. restrs. and SS energy: 54.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1388.889756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.889756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.076498 (E_RNA) where: Base-Base interactions energy: -999.115 where: short stacking energy: -400.543 Base-Backbone interact. energy: -0.688 local terms energy: -439.273613 where: bonds (distance) C4'-P energy: -84.091 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -88.929 flat angles P-C4'-P energy: -65.229 tors. eta vs tors. theta energy: -127.687 Dist. restrs. and SS energy: 50.187 (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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1336.591550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.591550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.441661 (E_RNA) where: Base-Base interactions energy: -968.135 where: short stacking energy: -406.521 Base-Backbone interact. energy: -0.499 local terms energy: -409.808054 where: bonds (distance) C4'-P energy: -76.852 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -89.114 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -115.813 Dist. restrs. and SS energy: 41.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1328.304436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.304436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.593323 (E_RNA) where: Base-Base interactions energy: -957.297 where: short stacking energy: -394.462 Base-Backbone interact. energy: -1.167 local terms energy: -412.129368 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -83.172 flat angles C4'-P-C4' energy: -85.623 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 42.289 (S_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: 170 Temperature: 1.100000 Total energy: -1303.936058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.936058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.545721 (E_RNA) where: Base-Base interactions energy: -940.551 where: short stacking energy: -378.227 Base-Backbone interact. energy: 4.129 local terms energy: -406.123689 where: bonds (distance) C4'-P energy: -70.947 bonds (distance) P-C4' energy: -79.091 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -123.535 Dist. restrs. and SS energy: 38.610 (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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1266.926605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.926605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.821112 (E_RNA) where: Base-Base interactions energy: -925.604 where: short stacking energy: -372.674 Base-Backbone interact. energy: -1.650 local terms energy: -387.567193 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -79.258 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -122.817 Dist. restrs. and SS energy: 47.895 (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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1209.538735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.503731 (E_RNA) where: Base-Base interactions energy: -866.509 where: short stacking energy: -356.272 Base-Backbone interact. energy: -1.812 local terms energy: -389.182935 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -72.451 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -120.955 Dist. restrs. and SS energy: 47.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1169.507018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.507018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.228298 (E_RNA) where: Base-Base interactions energy: -876.099 where: short stacking energy: -369.810 Base-Backbone interact. energy: -0.738 local terms energy: -342.390415 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -78.750 flat angles P-C4'-P energy: -49.371 tors. eta vs tors. theta energy: -112.100 Dist. restrs. and SS energy: 49.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1109.854488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.854488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.645827 (E_RNA) where: Base-Base interactions energy: -813.634 where: short stacking energy: -311.852 Base-Backbone interact. energy: -1.491 local terms energy: -332.520784 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -89.083 Dist. restrs. and SS energy: 37.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1063.188194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.188194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.074200 (E_RNA) where: Base-Base interactions energy: -768.635 where: short stacking energy: -307.039 Base-Backbone interact. energy: -2.311 local terms energy: -335.128155 where: bonds (distance) C4'-P energy: -64.674 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: 42.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1417.889821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.889821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.616629 (E_RNA) where: Base-Base interactions energy: -1037.987 where: short stacking energy: -425.045 Base-Backbone interact. energy: -3.240 local terms energy: -429.389491 where: bonds (distance) C4'-P energy: -71.768 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -91.150 flat angles P-C4'-P energy: -63.394 tors. eta vs tors. theta energy: -130.865 Dist. restrs. and SS energy: 52.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1384.795158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.795158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.956364 (E_RNA) where: Base-Base interactions energy: -1011.787 where: short stacking energy: -420.300 Base-Backbone interact. energy: -2.385 local terms energy: -420.785017 where: bonds (distance) C4'-P energy: -70.296 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -87.618 flat angles P-C4'-P energy: -65.585 tors. eta vs tors. theta energy: -122.880 Dist. restrs. and SS energy: 50.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1397.109835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.109835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.848288 (E_RNA) where: Base-Base interactions energy: -1042.296 where: short stacking energy: -409.989 Base-Backbone interact. energy: -1.560 local terms energy: -408.992226 where: bonds (distance) C4'-P energy: -76.371 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -82.161 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -129.390 Dist. restrs. and SS energy: 55.738 (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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1345.511638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.511638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.911546 (E_RNA) where: Base-Base interactions energy: -979.042 where: short stacking energy: -387.051 Base-Backbone interact. energy: 0.997 local terms energy: -411.866749 where: bonds (distance) C4'-P energy: -73.294 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -82.840 flat angles P-C4'-P energy: -58.627 tors. eta vs tors. theta energy: -130.694 Dist. restrs. and SS energy: 44.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1305.710447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.710447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.530696 (E_RNA) where: Base-Base interactions energy: -948.045 where: short stacking energy: -379.417 Base-Backbone interact. energy: -2.492 local terms energy: -394.993587 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -82.956 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 39.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1247.112177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.112177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.746415 (E_RNA) where: Base-Base interactions energy: -921.166 where: short stacking energy: -362.618 Base-Backbone interact. energy: 0.060 local terms energy: -367.640414 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -107.332 Dist. restrs. and SS energy: 41.634 (S_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: -1224.949063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.949063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.688813 (E_RNA) where: Base-Base interactions energy: -908.395 where: short stacking energy: -379.067 Base-Backbone interact. energy: -4.202 local terms energy: -357.091502 where: bonds (distance) C4'-P energy: -68.916 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 44.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1122.342837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.342837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.830652 (E_RNA) where: Base-Base interactions energy: -838.491 where: short stacking energy: -341.930 Base-Backbone interact. energy: 6.729 local terms energy: -337.069370 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -77.504 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -102.572 Dist. restrs. and SS energy: 46.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1108.722790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.722790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.915298 (E_RNA) where: Base-Base interactions energy: -795.605 where: short stacking energy: -336.132 Base-Backbone interact. energy: 2.134 local terms energy: -348.444547 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -70.296 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -102.433 Dist. restrs. and SS energy: 33.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1034.960560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.960560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.744429 (E_RNA) where: Base-Base interactions energy: -761.698 where: short stacking energy: -303.320 Base-Backbone interact. energy: -0.190 local terms energy: -313.856637 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -94.887 Dist. restrs. and SS energy: 40.784 (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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1426.078458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.078458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.043709 (E_RNA) where: Base-Base interactions energy: -1029.178 where: short stacking energy: -427.524 Base-Backbone interact. energy: -3.924 local terms energy: -446.941701 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -88.143 flat angles P-C4'-P energy: -66.186 tors. eta vs tors. theta energy: -136.012 Dist. restrs. and SS energy: 53.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1381.287264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.287264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.462546 (E_RNA) where: Base-Base interactions energy: -1022.540 where: short stacking energy: -417.408 Base-Backbone interact. energy: 0.221 local terms energy: -405.144097 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -71.541 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -121.516 Dist. restrs. and SS energy: 46.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1365.433542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.431757 (E_RNA) where: Base-Base interactions energy: -983.299 where: short stacking energy: -409.923 Base-Backbone interact. energy: -1.712 local terms energy: -429.420240 where: bonds (distance) C4'-P energy: -80.767 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -95.359 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -125.890 Dist. restrs. and SS energy: 48.998 (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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1361.500884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.500884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.986697 (E_RNA) where: Base-Base interactions energy: -1005.889 where: short stacking energy: -419.936 Base-Backbone interact. energy: -0.709 local terms energy: -405.389511 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -85.399 flat angles P-C4'-P energy: -63.978 tors. eta vs tors. theta energy: -132.876 Dist. restrs. and SS energy: 50.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1291.082932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.082932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.249906 (E_RNA) where: Base-Base interactions energy: -943.663 where: short stacking energy: -377.163 Base-Backbone interact. energy: -1.360 local terms energy: -384.226877 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -76.574 flat angles P-C4'-P energy: -53.921 tors. eta vs tors. theta energy: -123.795 Dist. restrs. and SS energy: 38.167 (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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1234.179031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.179031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.972102 (E_RNA) where: Base-Base interactions energy: -907.663 where: short stacking energy: -370.704 Base-Backbone interact. energy: -0.315 local terms energy: -377.994196 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -115.027 Dist. restrs. and SS energy: 51.793 (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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1244.826293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.826293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.803697 (E_RNA) where: Base-Base interactions energy: -928.660 where: short stacking energy: -367.539 Base-Backbone interact. energy: -0.685 local terms energy: -357.458139 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -110.764 Dist. restrs. and SS energy: 41.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1127.364636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.364636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.946552 (E_RNA) where: Base-Base interactions energy: -837.903 where: short stacking energy: -339.437 Base-Backbone interact. energy: -0.438 local terms energy: -349.606135 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -102.592 Dist. restrs. and SS energy: 60.582 (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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1091.816562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.816562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.616411 (E_RNA) where: Base-Base interactions energy: -782.129 where: short stacking energy: -331.922 Base-Backbone interact. energy: 1.949 local terms energy: -349.436509 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -102.566 Dist. restrs. and SS energy: 37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1061.679138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.679138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.635370 (E_RNA) where: Base-Base interactions energy: -756.372 where: short stacking energy: -311.159 Base-Backbone interact. energy: -2.520 local terms energy: -334.742973 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -93.547 Dist. restrs. and SS energy: 31.956 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1433.051209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.051209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.707040 (E_RNA) where: Base-Base interactions energy: -1047.848 where: short stacking energy: -423.503 Base-Backbone interact. energy: -0.638 local terms energy: -436.221107 where: bonds (distance) C4'-P energy: -68.788 bonds (distance) P-C4' energy: -83.714 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -126.900 Dist. restrs. and SS energy: 51.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1399.585093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.585093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.609628 (E_RNA) where: Base-Base interactions energy: -1022.181 where: short stacking energy: -430.875 Base-Backbone interact. energy: -2.243 local terms energy: -418.185523 where: bonds (distance) C4'-P energy: -82.858 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -130.498 Dist. restrs. and SS energy: 43.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1366.409268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.409268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.654290 (E_RNA) where: Base-Base interactions energy: -1000.337 where: short stacking energy: -410.629 Base-Backbone interact. energy: 0.120 local terms energy: -411.437468 where: bonds (distance) C4'-P energy: -69.972 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -88.612 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -128.461 Dist. restrs. and SS energy: 45.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1337.842588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.842588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.083786 (E_RNA) where: Base-Base interactions energy: -983.993 where: short stacking energy: -381.589 Base-Backbone interact. energy: -0.036 local terms energy: -393.054625 where: bonds (distance) C4'-P energy: -72.820 bonds (distance) P-C4' energy: -63.883 flat angles C4'-P-C4' energy: -76.947 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -125.363 Dist. restrs. and SS energy: 39.241 (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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1316.693412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.269059 (E_RNA) where: Base-Base interactions energy: -973.450 where: short stacking energy: -395.479 Base-Backbone interact. energy: 3.665 local terms energy: -398.483568 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -80.329 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -129.570 Dist. restrs. and SS energy: 51.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1269.807562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.807562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.709931 (E_RNA) where: Base-Base interactions energy: -923.177 where: short stacking energy: -383.173 Base-Backbone interact. energy: -0.517 local terms energy: -391.016192 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -73.482 flat angles C4'-P-C4' energy: -73.321 flat angles P-C4'-P energy: -56.495 tors. eta vs tors. theta energy: -118.055 Dist. restrs. and SS energy: 44.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1228.010148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.010148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.901207 (E_RNA) where: Base-Base interactions energy: -914.500 where: short stacking energy: -374.426 Base-Backbone interact. energy: -0.039 local terms energy: -363.361331 where: bonds (distance) C4'-P energy: -59.897 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -113.859 Dist. restrs. and SS energy: 49.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1153.952349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.952349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.059354 (E_RNA) where: Base-Base interactions energy: -832.675 where: short stacking energy: -335.917 Base-Backbone interact. energy: -4.328 local terms energy: -362.056865 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -77.153 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -97.804 Dist. restrs. and SS energy: 45.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1068.959160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.959160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.001604 (E_RNA) where: Base-Base interactions energy: -781.594 where: short stacking energy: -317.295 Base-Backbone interact. energy: -0.945 local terms energy: -339.463105 where: bonds (distance) C4'-P energy: -67.269 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -80.080 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -94.887 Dist. restrs. and SS energy: 53.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1067.382867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.382867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.459872 (E_RNA) where: Base-Base interactions energy: -756.455 where: short stacking energy: -320.870 Base-Backbone interact. energy: -0.216 local terms energy: -350.788492 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -65.197 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -107.124 Dist. restrs. and SS energy: 40.077 (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: 174 Temperature: 0.900000 Total energy: -1455.204893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.204893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.416915 (E_RNA) where: Base-Base interactions energy: -1062.670 where: short stacking energy: -433.723 Base-Backbone interact. energy: 0.183 local terms energy: -446.930104 where: bonds (distance) C4'-P energy: -78.434 bonds (distance) P-C4' energy: -84.067 flat angles C4'-P-C4' energy: -89.598 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -129.487 Dist. restrs. and SS energy: 54.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1401.244837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.244837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.249067 (E_RNA) where: Base-Base interactions energy: -1001.072 where: short stacking energy: -409.611 Base-Backbone interact. energy: -3.448 local terms energy: -436.728313 where: bonds (distance) C4'-P energy: -73.698 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -87.150 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -130.071 Dist. restrs. and SS energy: 40.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1373.726381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.726381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.052488 (E_RNA) where: Base-Base interactions energy: -1009.869 where: short stacking energy: -404.943 Base-Backbone interact. energy: -0.108 local terms energy: -403.075431 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -80.528 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -130.252 Dist. restrs. and SS energy: 39.326 (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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1333.718131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.718131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.726738 (E_RNA) where: Base-Base interactions energy: -969.308 where: short stacking energy: -401.548 Base-Backbone interact. energy: -1.189 local terms energy: -408.229917 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -84.390 flat angles C4'-P-C4' energy: -87.953 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -122.106 Dist. restrs. and SS energy: 45.009 (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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1258.552321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.552321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.475436 (E_RNA) where: Base-Base interactions energy: -924.512 where: short stacking energy: -368.417 Base-Backbone interact. energy: -2.064 local terms energy: -378.899119 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -88.643 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -112.756 Dist. restrs. and SS energy: 46.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1272.048183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.048183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.535252 (E_RNA) where: Base-Base interactions energy: -916.429 where: short stacking energy: -366.056 Base-Backbone interact. energy: -0.788 local terms energy: -402.317397 where: bonds (distance) C4'-P energy: -70.941 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -123.488 Dist. restrs. and SS energy: 47.487 (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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1233.524593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.524593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.913152 (E_RNA) where: Base-Base interactions energy: -920.461 where: short stacking energy: -381.207 Base-Backbone interact. energy: 1.224 local terms energy: -369.675369 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -82.101 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -124.836 Dist. restrs. and SS energy: 55.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1129.402523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.402523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.284834 (E_RNA) where: Base-Base interactions energy: -841.014 where: short stacking energy: -332.331 Base-Backbone interact. energy: -2.007 local terms energy: -335.263260 where: bonds (distance) C4'-P energy: -60.112 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -93.899 Dist. restrs. and SS energy: 48.882 (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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1097.986515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.986515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.825526 (E_RNA) where: Base-Base interactions energy: -778.853 where: short stacking energy: -316.622 Base-Backbone interact. energy: 0.152 local terms energy: -356.124826 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -92.907 Dist. restrs. and SS energy: 36.839 (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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1016.112907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.112907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.848676 (E_RNA) where: Base-Base interactions energy: -702.780 where: short stacking energy: -289.836 Base-Backbone interact. energy: -0.944 local terms energy: -341.125108 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -81.990 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -90.300 Dist. restrs. and SS energy: 28.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1411.921737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.533526 (E_RNA) where: Base-Base interactions energy: -1027.253 where: short stacking energy: -428.757 Base-Backbone interact. energy: -1.123 local terms energy: -440.157151 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -75.891 flat angles C4'-P-C4' energy: -99.424 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -123.377 Dist. restrs. and SS energy: 56.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1396.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.703200 (E_RNA) where: Base-Base interactions energy: -1015.384 where: short stacking energy: -418.197 Base-Backbone interact. energy: -2.358 local terms energy: -422.961535 where: bonds (distance) C4'-P energy: -81.520 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -82.786 flat angles P-C4'-P energy: -57.672 tors. eta vs tors. theta energy: -131.449 Dist. restrs. and SS energy: 44.118 (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: 175 Temperature: 1.000000 Total energy: -1345.500471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.500471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.461596 (E_RNA) where: Base-Base interactions energy: -959.445 where: short stacking energy: -411.378 Base-Backbone interact. energy: -0.751 local terms energy: -428.265641 where: bonds (distance) C4'-P energy: -69.302 bonds (distance) P-C4' energy: -83.478 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -65.258 tors. eta vs tors. theta energy: -128.417 Dist. restrs. and SS energy: 42.961 (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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1313.810438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.810438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.382825 (E_RNA) where: Base-Base interactions energy: -962.955 where: short stacking energy: -402.905 Base-Backbone interact. energy: -3.292 local terms energy: -397.136004 where: bonds (distance) C4'-P energy: -66.960 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -82.487 flat angles P-C4'-P energy: -53.415 tors. eta vs tors. theta energy: -125.058 Dist. restrs. and SS energy: 49.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1299.643906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.643906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.915935 (E_RNA) where: Base-Base interactions energy: -964.260 where: short stacking energy: -390.285 Base-Backbone interact. energy: -0.315 local terms energy: -381.340779 where: bonds (distance) C4'-P energy: -68.370 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -75.528 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -120.490 Dist. restrs. and SS energy: 46.272 (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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1302.901969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.901969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.637226 (E_RNA) where: Base-Base interactions energy: -944.888 where: short stacking energy: -382.814 Base-Backbone interact. energy: -1.299 local terms energy: -410.450584 where: bonds (distance) C4'-P energy: -76.073 bonds (distance) P-C4' energy: -80.364 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -121.932 Dist. restrs. and SS energy: 53.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1231.271669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.271669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.606002 (E_RNA) where: Base-Base interactions energy: -935.027 where: short stacking energy: -385.425 Base-Backbone interact. energy: -0.376 local terms energy: -346.203692 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -78.731 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -117.060 Dist. restrs. and SS energy: 50.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1178.736080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.736080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.546282 (E_RNA) where: Base-Base interactions energy: -846.026 where: short stacking energy: -333.931 Base-Backbone interact. energy: -0.990 local terms energy: -376.529654 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -106.758 Dist. restrs. and SS energy: 44.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1097.321374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.321374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.646687 (E_RNA) where: Base-Base interactions energy: -804.593 where: short stacking energy: -323.640 Base-Backbone interact. energy: -0.492 local terms energy: -337.561244 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -89.877 Dist. restrs. and SS energy: 45.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1056.712802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.712802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.898771 (E_RNA) where: Base-Base interactions energy: -777.632 where: short stacking energy: -330.491 Base-Backbone interact. energy: -1.573 local terms energy: -308.693910 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -91.098 Dist. restrs. and SS energy: 31.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1425.179149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.179149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.937788 (E_RNA) where: Base-Base interactions energy: -1028.200 where: short stacking energy: -429.936 Base-Backbone interact. energy: 0.590 local terms energy: -443.327045 where: bonds (distance) C4'-P energy: -79.061 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -96.461 flat angles P-C4'-P energy: -64.866 tors. eta vs tors. theta energy: -133.061 Dist. restrs. and SS energy: 45.759 (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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1390.721273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.721273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.416673 (E_RNA) where: Base-Base interactions energy: -1027.987 where: short stacking energy: -410.749 Base-Backbone interact. energy: -0.545 local terms energy: -415.884689 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -71.485 flat angles C4'-P-C4' energy: -86.659 flat angles P-C4'-P energy: -60.245 tors. eta vs tors. theta energy: -125.873 Dist. restrs. and SS energy: 53.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1350.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.098586 (E_RNA) where: Base-Base interactions energy: -965.870 where: short stacking energy: -400.072 Base-Backbone interact. energy: -1.246 local terms energy: -422.982199 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -86.191 flat angles C4'-P-C4' energy: -89.192 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -120.356 Dist. restrs. and SS energy: 39.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1331.087442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.087442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.320950 (E_RNA) where: Base-Base interactions energy: -981.664 where: short stacking energy: -399.980 Base-Backbone interact. energy: -1.301 local terms energy: -396.355716 where: bonds (distance) C4'-P energy: -66.394 bonds (distance) P-C4' energy: -78.848 flat angles C4'-P-C4' energy: -78.467 flat angles P-C4'-P energy: -56.381 tors. eta vs tors. theta energy: -116.266 Dist. restrs. and SS energy: 48.234 (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: 176 Temperature: 1.100000 Total energy: -1315.228464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.228464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.349624 (E_RNA) where: Base-Base interactions energy: -968.914 where: short stacking energy: -398.554 Base-Backbone interact. energy: 1.081 local terms energy: -401.517062 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -86.852 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -120.788 Dist. restrs. and SS energy: 54.121 (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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1252.666261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.666261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.359212 (E_RNA) where: Base-Base interactions energy: -926.150 where: short stacking energy: -381.008 Base-Backbone interact. energy: -0.195 local terms energy: -372.014012 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -85.012 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -118.204 Dist. restrs. and SS energy: 45.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1217.699614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.699614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.836493 (E_RNA) where: Base-Base interactions energy: -888.338 where: short stacking energy: -363.731 Base-Backbone interact. energy: -1.075 local terms energy: -374.422839 where: bonds (distance) C4'-P energy: -67.848 bonds (distance) P-C4' energy: -66.828 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -57.388 tors. eta vs tors. theta energy: -116.691 Dist. restrs. and SS energy: 46.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1130.056351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.056351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.669781 (E_RNA) where: Base-Base interactions energy: -814.529 where: short stacking energy: -332.244 Base-Backbone interact. energy: -1.885 local terms energy: -361.255660 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -56.445 tors. eta vs tors. theta energy: -104.047 Dist. restrs. and SS energy: 47.613 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1081.441521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.441521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.271451 (E_RNA) where: Base-Base interactions energy: -802.272 where: short stacking energy: -332.579 Base-Backbone interact. energy: -0.755 local terms energy: -322.244968 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -92.492 Dist. restrs. and SS energy: 43.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1081.246757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.246757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.359775 (E_RNA) where: Base-Base interactions energy: -799.688 where: short stacking energy: -334.955 Base-Backbone interact. energy: -0.078 local terms energy: -326.593756 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -106.180 Dist. restrs. and SS energy: 45.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1422.952612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.952612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.667851 (E_RNA) where: Base-Base interactions energy: -1053.512 where: short stacking energy: -454.783 Base-Backbone interact. energy: 0.101 local terms energy: -416.256512 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -88.857 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -132.570 Dist. restrs. and SS energy: 46.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1368.509267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.509267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.597824 (E_RNA) where: Base-Base interactions energy: -993.309 where: short stacking energy: -406.509 Base-Backbone interact. energy: -1.695 local terms energy: -410.593280 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -124.518 Dist. restrs. and SS energy: 37.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1359.477347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.477347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.064317 (E_RNA) where: Base-Base interactions energy: -1017.855 where: short stacking energy: -412.985 Base-Backbone interact. energy: -3.121 local terms energy: -397.087935 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -71.362 flat angles C4'-P-C4' energy: -84.530 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -124.487 Dist. restrs. and SS energy: 58.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1321.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.764031 (E_RNA) where: Base-Base interactions energy: -972.199 where: short stacking energy: -395.959 Base-Backbone interact. energy: -1.676 local terms energy: -402.888079 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -67.603 flat angles C4'-P-C4' energy: -90.770 flat angles P-C4'-P energy: -55.662 tors. eta vs tors. theta energy: -124.079 Dist. restrs. and SS energy: 54.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1282.374383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.374383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.819611 (E_RNA) where: Base-Base interactions energy: -934.848 where: short stacking energy: -388.167 Base-Backbone interact. energy: -1.329 local terms energy: -393.643156 where: bonds (distance) C4'-P energy: -64.257 bonds (distance) P-C4' energy: -69.281 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -61.887 tors. eta vs tors. theta energy: -117.308 Dist. restrs. and SS energy: 47.445 (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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1264.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.784616 (E_RNA) where: Base-Base interactions energy: -921.014 where: short stacking energy: -376.342 Base-Backbone interact. energy: 1.316 local terms energy: -388.087070 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -80.218 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -120.511 Dist. restrs. and SS energy: 43.497 (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: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1218.154327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.154327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.282013 (E_RNA) where: Base-Base interactions energy: -914.113 where: short stacking energy: -364.183 Base-Backbone interact. energy: -1.031 local terms energy: -348.138004 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -109.374 Dist. restrs. and SS energy: 45.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1116.588170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.588170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.228612 (E_RNA) where: Base-Base interactions energy: -828.699 where: short stacking energy: -355.853 Base-Backbone interact. energy: 1.492 local terms energy: -336.020957 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -111.943 Dist. restrs. and SS energy: 46.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1110.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.038272 (E_RNA) where: Base-Base interactions energy: -819.014 where: short stacking energy: -326.715 Base-Backbone interact. energy: -2.098 local terms energy: -326.926725 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -101.313 Dist. restrs. and SS energy: 37.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1090.606703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.256643 (E_RNA) where: Base-Base interactions energy: -790.716 where: short stacking energy: -315.634 Base-Backbone interact. energy: -1.260 local terms energy: -340.280664 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -79.022 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -87.167 Dist. restrs. and SS energy: 41.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1431.354389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.354389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.379629 (E_RNA) where: Base-Base interactions energy: -1038.062 where: short stacking energy: -426.234 Base-Backbone interact. energy: 0.600 local terms energy: -437.917085 where: bonds (distance) C4'-P energy: -76.287 bonds (distance) P-C4' energy: -83.396 flat angles C4'-P-C4' energy: -93.794 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -128.797 Dist. restrs. and SS energy: 44.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1376.766707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.766707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.635291 (E_RNA) where: Base-Base interactions energy: -994.636 where: short stacking energy: -412.438 Base-Backbone interact. energy: -2.645 local terms energy: -415.354444 where: bonds (distance) C4'-P energy: -75.787 bonds (distance) P-C4' energy: -76.328 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -62.343 tors. eta vs tors. theta energy: -121.055 Dist. restrs. and SS energy: 35.869 (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: 178 Temperature: 1.000000 Total energy: -1359.058112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.058112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.584913 (E_RNA) where: Base-Base interactions energy: -982.457 where: short stacking energy: -401.150 Base-Backbone interact. energy: -0.880 local terms energy: -430.248775 where: bonds (distance) C4'-P energy: -77.631 bonds (distance) P-C4' energy: -71.142 flat angles C4'-P-C4' energy: -86.746 flat angles P-C4'-P energy: -66.182 tors. eta vs tors. theta energy: -128.548 Dist. restrs. and SS energy: 54.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1336.838161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.838161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.296855 (E_RNA) where: Base-Base interactions energy: -987.121 where: short stacking energy: -406.664 Base-Backbone interact. energy: -2.953 local terms energy: -404.222117 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -79.296 flat angles P-C4'-P energy: -53.446 tors. eta vs tors. theta energy: -125.999 Dist. restrs. and SS energy: 57.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1320.994032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.994032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.066829 (E_RNA) where: Base-Base interactions energy: -971.511 where: short stacking energy: -390.463 Base-Backbone interact. energy: 1.010 local terms energy: -398.565847 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -88.230 flat angles P-C4'-P energy: -60.774 tors. eta vs tors. theta energy: -116.273 Dist. restrs. and SS energy: 48.073 (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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1274.526885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.526885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.223391 (E_RNA) where: Base-Base interactions energy: -953.376 where: short stacking energy: -389.289 Base-Backbone interact. energy: -2.323 local terms energy: -365.523550 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -77.366 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -113.228 Dist. restrs. and SS energy: 46.697 (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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1215.244257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.244257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.070264 (E_RNA) where: Base-Base interactions energy: -920.176 where: short stacking energy: -372.262 Base-Backbone interact. energy: -0.926 local terms energy: -343.967843 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -108.599 Dist. restrs. and SS energy: 49.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1136.141861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.141861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.679511 (E_RNA) where: Base-Base interactions energy: -814.187 where: short stacking energy: -335.016 Base-Backbone interact. energy: -2.021 local terms energy: -363.471469 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -99.999 Dist. restrs. and SS energy: 43.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1191.102339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.102339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.997250 (E_RNA) where: Base-Base interactions energy: -866.670 where: short stacking energy: -346.276 Base-Backbone interact. energy: -1.205 local terms energy: -360.122970 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -53.319 tors. eta vs tors. theta energy: -105.336 Dist. restrs. and SS energy: 36.895 (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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1063.242525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.242525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.229689 (E_RNA) where: Base-Base interactions energy: -769.635 where: short stacking energy: -310.854 Base-Backbone interact. energy: -0.674 local terms energy: -343.920745 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -75.694 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -100.591 Dist. restrs. and SS energy: 50.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1396.519995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.519995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.928366 (E_RNA) where: Base-Base interactions energy: -1003.425 where: short stacking energy: -408.503 Base-Backbone interact. energy: -1.476 local terms energy: -434.027228 where: bonds (distance) C4'-P energy: -76.870 bonds (distance) P-C4' energy: -73.792 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -127.607 Dist. restrs. and SS energy: 42.408 (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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1401.408011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.408011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.217714 (E_RNA) where: Base-Base interactions energy: -1018.217 where: short stacking energy: -434.138 Base-Backbone interact. energy: -1.470 local terms energy: -430.530683 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -94.311 flat angles P-C4'-P energy: -57.645 tors. eta vs tors. theta energy: -131.660 Dist. restrs. and SS energy: 48.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1357.122522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.122522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.899693 (E_RNA) where: Base-Base interactions energy: -986.722 where: short stacking energy: -402.903 Base-Backbone interact. energy: -3.350 local terms energy: -401.826855 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -85.965 flat angles P-C4'-P energy: -56.456 tors. eta vs tors. theta energy: -121.738 Dist. restrs. and SS energy: 34.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1347.528823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.528823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.987071 (E_RNA) where: Base-Base interactions energy: -990.648 where: short stacking energy: -388.588 Base-Backbone interact. energy: -1.485 local terms energy: -405.853746 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -62.878 tors. eta vs tors. theta energy: -123.348 Dist. restrs. and SS energy: 50.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1290.082170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.082170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.201075 (E_RNA) where: Base-Base interactions energy: -963.710 where: short stacking energy: -404.404 Base-Backbone interact. energy: -3.881 local terms energy: -375.610324 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -89.622 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -122.495 Dist. restrs. and SS energy: 53.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1269.712798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.712798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.721897 (E_RNA) where: Base-Base interactions energy: -940.354 where: short stacking energy: -383.081 Base-Backbone interact. energy: -0.919 local terms energy: -370.449002 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -79.692 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -116.919 Dist. restrs. and SS energy: 42.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1248.221044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.221044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.716392 (E_RNA) where: Base-Base interactions energy: -906.165 where: short stacking energy: -366.356 Base-Backbone interact. energy: -3.639 local terms energy: -378.911882 where: bonds (distance) C4'-P energy: -72.670 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -81.272 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -113.775 Dist. restrs. and SS energy: 40.495 (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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1108.459875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.459875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.115375 (E_RNA) where: Base-Base interactions energy: -796.353 where: short stacking energy: -312.658 Base-Backbone interact. energy: 1.490 local terms energy: -358.252757 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -70.049 flat angles C4'-P-C4' energy: -82.301 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -94.469 Dist. restrs. and SS energy: 44.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1077.426482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.426482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.079366 (E_RNA) where: Base-Base interactions energy: -787.135 where: short stacking energy: -317.365 Base-Backbone interact. energy: -0.851 local terms energy: -328.092967 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -80.919 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -89.886 Dist. restrs. and SS energy: 38.653 (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: 179 Temperature: 1.350000 Total energy: -1064.635794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.635794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.736280 (E_RNA) where: Base-Base interactions energy: -774.997 where: short stacking energy: -317.192 Base-Backbone interact. energy: -1.177 local terms energy: -329.562967 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -81.061 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -93.594 Dist. restrs. and SS energy: 41.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1421.049228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.049228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.588326 (E_RNA) where: Base-Base interactions energy: -1033.448 where: short stacking energy: -424.773 Base-Backbone interact. energy: -1.491 local terms energy: -442.648580 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -87.532 flat angles C4'-P-C4' energy: -87.457 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -131.380 Dist. restrs. and SS energy: 56.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1398.734704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.734704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.137395 (E_RNA) where: Base-Base interactions energy: -1003.512 where: short stacking energy: -400.379 Base-Backbone interact. energy: -2.176 local terms energy: -439.449786 where: bonds (distance) C4'-P energy: -77.551 bonds (distance) P-C4' energy: -78.951 flat angles C4'-P-C4' energy: -92.573 flat angles P-C4'-P energy: -61.133 tors. eta vs tors. theta energy: -129.242 Dist. restrs. and SS energy: 46.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1349.115780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.095848 (E_RNA) where: Base-Base interactions energy: -977.418 where: short stacking energy: -403.572 Base-Backbone interact. energy: 1.356 local terms energy: -409.033808 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -76.898 flat angles C4'-P-C4' energy: -85.191 flat angles P-C4'-P energy: -58.790 tors. eta vs tors. theta energy: -117.660 Dist. restrs. and SS energy: 35.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1336.317384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.317384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.472679 (E_RNA) where: Base-Base interactions energy: -981.927 where: short stacking energy: -394.144 Base-Backbone interact. energy: 0.169 local terms energy: -408.715177 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -78.644 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -132.021 Dist. restrs. and SS energy: 54.155 (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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1298.486167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.486167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.849989 (E_RNA) where: Base-Base interactions energy: -952.990 where: short stacking energy: -392.047 Base-Backbone interact. energy: -0.900 local terms energy: -393.960196 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -85.037 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -116.210 Dist. restrs. and SS energy: 49.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1282.304716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.304716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.826942 (E_RNA) where: Base-Base interactions energy: -945.496 where: short stacking energy: -364.689 Base-Backbone interact. energy: -0.076 local terms energy: -383.254579 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -83.800 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -112.600 Dist. restrs. and SS energy: 46.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1234.047382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.047382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.451660 (E_RNA) where: Base-Base interactions energy: -900.489 where: short stacking energy: -359.359 Base-Backbone interact. energy: 0.233 local terms energy: -382.195452 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -83.108 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -109.917 Dist. restrs. and SS energy: 48.404 (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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1123.424555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.424555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.653367 (E_RNA) where: Base-Base interactions energy: -820.953 where: short stacking energy: -329.880 Base-Backbone interact. energy: -0.397 local terms energy: -346.302665 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: 44.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1076.354449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.354449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.822632 (E_RNA) where: Base-Base interactions energy: -803.690 where: short stacking energy: -322.118 Base-Backbone interact. energy: 0.325 local terms energy: -306.457945 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -95.143 Dist. restrs. and SS energy: 33.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1050.450884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.450884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.764088 (E_RNA) where: Base-Base interactions energy: -762.291 where: short stacking energy: -309.579 Base-Backbone interact. energy: -1.319 local terms energy: -327.153828 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -88.052 Dist. restrs. and SS energy: 40.313 (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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1424.915691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.915691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.532362 (E_RNA) where: Base-Base interactions energy: -1036.285 where: short stacking energy: -406.571 Base-Backbone interact. energy: -3.222 local terms energy: -438.025024 where: bonds (distance) C4'-P energy: -76.240 bonds (distance) P-C4' energy: -82.577 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -127.908 Dist. restrs. and SS energy: 52.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1412.531564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.531564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.651595 (E_RNA) where: Base-Base interactions energy: -1010.765 where: short stacking energy: -417.751 Base-Backbone interact. energy: -3.402 local terms energy: -446.485004 where: bonds (distance) C4'-P energy: -87.845 bonds (distance) P-C4' energy: -79.801 flat angles C4'-P-C4' energy: -80.010 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -132.818 Dist. restrs. and SS energy: 48.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1363.733975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.264163 (E_RNA) where: Base-Base interactions energy: -987.025 where: short stacking energy: -405.164 Base-Backbone interact. energy: -1.987 local terms energy: -411.252481 where: bonds (distance) C4'-P energy: -62.417 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -82.194 flat angles P-C4'-P energy: -68.066 tors. eta vs tors. theta energy: -130.076 Dist. restrs. and SS energy: 36.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1297.070495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.070495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.932619 (E_RNA) where: Base-Base interactions energy: -954.738 where: short stacking energy: -382.415 Base-Backbone interact. energy: -1.589 local terms energy: -385.605734 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -47.871 tors. eta vs tors. theta energy: -115.454 Dist. restrs. and SS energy: 44.862 (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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1304.033507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.033507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.397979 (E_RNA) where: Base-Base interactions energy: -959.383 where: short stacking energy: -392.462 Base-Backbone interact. energy: -1.081 local terms energy: -396.934221 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -74.171 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -125.432 Dist. restrs. and SS energy: 53.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1281.132298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.132298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.810291 (E_RNA) where: Base-Base interactions energy: -955.275 where: short stacking energy: -398.627 Base-Backbone interact. energy: -0.974 local terms energy: -379.561308 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -73.277 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -122.897 Dist. restrs. and SS energy: 54.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1220.644029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.644029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.049932 (E_RNA) where: Base-Base interactions energy: -909.502 where: short stacking energy: -366.870 Base-Backbone interact. energy: 2.735 local terms energy: -360.282674 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -77.128 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -115.190 Dist. restrs. and SS energy: 46.406 (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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1131.573138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.573138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.211033 (E_RNA) where: Base-Base interactions energy: -835.082 where: short stacking energy: -352.790 Base-Backbone interact. energy: -0.089 local terms energy: -349.040085 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -104.148 Dist. restrs. and SS energy: 52.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1121.947773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.947773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.660483 (E_RNA) where: Base-Base interactions energy: -823.167 where: short stacking energy: -361.763 Base-Backbone interact. energy: 0.693 local terms energy: -345.186328 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -105.181 Dist. restrs. and SS energy: 45.713 (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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1078.361234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.361234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.466116 (E_RNA) where: Base-Base interactions energy: -782.487 where: short stacking energy: -326.551 Base-Backbone interact. energy: -1.903 local terms energy: -337.075572 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -53.345 tors. eta vs tors. theta energy: -89.913 Dist. restrs. and SS energy: 43.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1425.415024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.415024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.295017 (E_RNA) where: Base-Base interactions energy: -1025.254 where: short stacking energy: -415.867 Base-Backbone interact. energy: -2.935 local terms energy: -448.105263 where: bonds (distance) C4'-P energy: -80.583 bonds (distance) P-C4' energy: -82.833 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -64.646 tors. eta vs tors. theta energy: -132.875 Dist. restrs. and SS energy: 50.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1393.244548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.244548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.870149 (E_RNA) where: Base-Base interactions energy: -1011.910 where: short stacking energy: -402.146 Base-Backbone interact. energy: -2.657 local terms energy: -426.303324 where: bonds (distance) C4'-P energy: -73.849 bonds (distance) P-C4' energy: -85.949 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -59.685 tors. eta vs tors. theta energy: -124.369 Dist. restrs. and SS energy: 47.626 (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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1360.067760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.067760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.663984 (E_RNA) where: Base-Base interactions energy: -985.579 where: short stacking energy: -406.557 Base-Backbone interact. energy: -0.584 local terms energy: -410.501120 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -85.524 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -125.819 Dist. restrs. and SS energy: 36.596 (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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1336.788765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.788765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.357495 (E_RNA) where: Base-Base interactions energy: -991.721 where: short stacking energy: -394.500 Base-Backbone interact. energy: -0.999 local terms energy: -391.637497 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -65.802 flat angles C4'-P-C4' energy: -91.400 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -112.842 Dist. restrs. and SS energy: 47.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1298.968684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.968684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.265917 (E_RNA) where: Base-Base interactions energy: -949.799 where: short stacking energy: -380.691 Base-Backbone interact. energy: -2.019 local terms energy: -392.447573 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -86.402 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -114.633 Dist. restrs. and SS energy: 45.297 (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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1235.147533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.147533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.591969 (E_RNA) where: Base-Base interactions energy: -914.300 where: short stacking energy: -375.255 Base-Backbone interact. energy: 1.022 local terms energy: -371.313569 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -79.992 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -109.695 Dist. restrs. and SS energy: 49.444 (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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1206.592617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.592617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.401426 (E_RNA) where: Base-Base interactions energy: -904.535 where: short stacking energy: -360.004 Base-Backbone interact. energy: -2.574 local terms energy: -343.292674 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -67.285 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -103.595 Dist. restrs. and SS energy: 43.809 (S_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: 182 Temperature: 1.250000 Total energy: -1134.341880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.341880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.618651 (E_RNA) where: Base-Base interactions energy: -805.031 where: short stacking energy: -329.401 Base-Backbone interact. energy: 0.312 local terms energy: -367.899207 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -76.232 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -109.557 Dist. restrs. and SS energy: 38.277 (S_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: 182 Temperature: 1.300000 Total energy: -1098.310513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.310513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.360458 (E_RNA) where: Base-Base interactions energy: -808.045 where: short stacking energy: -336.371 Base-Backbone interact. energy: -1.409 local terms energy: -322.906747 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: 34.050 (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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1075.081544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.081544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.119907 (E_RNA) where: Base-Base interactions energy: -812.443 where: short stacking energy: -338.786 Base-Backbone interact. energy: 0.729 local terms energy: -316.405087 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -99.499 Dist. restrs. and SS energy: 53.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1418.099756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.099756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.017389 (E_RNA) where: Base-Base interactions energy: -1041.711 where: short stacking energy: -411.705 Base-Backbone interact. energy: -3.044 local terms energy: -428.262279 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -88.993 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -135.914 Dist. restrs. and SS energy: 54.918 (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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1380.889116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.889116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.471038 (E_RNA) where: Base-Base interactions energy: -993.336 where: short stacking energy: -398.828 Base-Backbone interact. energy: -3.526 local terms energy: -414.608772 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -78.425 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -63.915 tors. eta vs tors. theta energy: -121.018 Dist. restrs. and SS energy: 30.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1359.365278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.365278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.920252 (E_RNA) where: Base-Base interactions energy: -979.060 where: short stacking energy: -400.809 Base-Backbone interact. energy: -3.195 local terms energy: -424.664794 where: bonds (distance) C4'-P energy: -74.176 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -85.854 flat angles P-C4'-P energy: -58.472 tors. eta vs tors. theta energy: -126.689 Dist. restrs. and SS energy: 47.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1349.652769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.652769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.320884 (E_RNA) where: Base-Base interactions energy: -987.815 where: short stacking energy: -396.614 Base-Backbone interact. energy: 0.194 local terms energy: -409.700302 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -86.460 flat angles P-C4'-P energy: -51.836 tors. eta vs tors. theta energy: -126.454 Dist. restrs. and SS energy: 47.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1296.879651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.879651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.596809 (E_RNA) where: Base-Base interactions energy: -953.423 where: short stacking energy: -406.269 Base-Backbone interact. energy: -2.367 local terms energy: -394.806876 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -69.006 flat angles C4'-P-C4' energy: -87.878 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -122.914 Dist. restrs. and SS energy: 53.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1234.429202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.429202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.678995 (E_RNA) where: Base-Base interactions energy: -922.230 where: short stacking energy: -359.610 Base-Backbone interact. energy: -2.186 local terms energy: -355.262788 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -76.481 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -102.484 Dist. restrs. and SS energy: 45.250 (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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1235.622048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.622048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.318584 (E_RNA) where: Base-Base interactions energy: -914.250 where: short stacking energy: -365.420 Base-Backbone interact. energy: -3.235 local terms energy: -370.833424 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -116.142 Dist. restrs. and SS energy: 52.697 (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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1177.477641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.477641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.897285 (E_RNA) where: Base-Base interactions energy: -847.456 where: short stacking energy: -338.499 Base-Backbone interact. energy: -1.085 local terms energy: -368.355940 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -72.070 flat angles C4'-P-C4' energy: -78.063 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -104.881 Dist. restrs. and SS energy: 39.420 (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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1085.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.240035 (E_RNA) where: Base-Base interactions energy: -785.773 where: short stacking energy: -324.424 Base-Backbone interact. energy: -2.388 local terms energy: -330.079271 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -67.838 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -104.413 Dist. restrs. and SS energy: 32.828 (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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1028.823603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.823603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.011215 (E_RNA) where: Base-Base interactions energy: -738.361 where: short stacking energy: -304.079 Base-Backbone interact. energy: 1.029 local terms energy: -326.679211 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -71.131 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -77.033 Dist. restrs. and SS energy: 35.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1431.327789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.327789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.214451 (E_RNA) where: Base-Base interactions energy: -1045.557 where: short stacking energy: -412.724 Base-Backbone interact. energy: -2.662 local terms energy: -434.995699 where: bonds (distance) C4'-P energy: -74.465 bonds (distance) P-C4' energy: -81.941 flat angles C4'-P-C4' energy: -91.173 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -135.335 Dist. restrs. and SS energy: 51.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1391.064641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.064641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.268580 (E_RNA) where: Base-Base interactions energy: -1005.398 where: short stacking energy: -427.626 Base-Backbone interact. energy: -0.344 local terms energy: -419.526348 where: bonds (distance) C4'-P energy: -71.746 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -81.668 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -130.060 Dist. restrs. and SS energy: 34.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1368.299506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.299506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.711538 (E_RNA) where: Base-Base interactions energy: -999.699 where: short stacking energy: -420.865 Base-Backbone interact. energy: -0.874 local terms energy: -415.138361 where: bonds (distance) C4'-P energy: -75.533 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -66.753 tors. eta vs tors. theta energy: -132.613 Dist. restrs. and SS energy: 47.412 (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: 184 Temperature: 1.050000 Total energy: -1347.625827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.625827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.015862 (E_RNA) where: Base-Base interactions energy: -983.941 where: short stacking energy: -394.949 Base-Backbone interact. energy: -2.144 local terms energy: -405.930338 where: bonds (distance) C4'-P energy: -67.805 bonds (distance) P-C4' energy: -71.215 flat angles C4'-P-C4' energy: -87.241 flat angles P-C4'-P energy: -57.036 tors. eta vs tors. theta energy: -122.633 Dist. restrs. and SS energy: 44.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1311.904202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.904202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.182985 (E_RNA) where: Base-Base interactions energy: -969.360 where: short stacking energy: -400.634 Base-Backbone interact. energy: -1.328 local terms energy: -392.494902 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -69.098 flat angles C4'-P-C4' energy: -78.439 flat angles P-C4'-P energy: -59.413 tors. eta vs tors. theta energy: -125.294 Dist. restrs. and SS energy: 51.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1237.740781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.740781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.251648 (E_RNA) where: Base-Base interactions energy: -902.672 where: short stacking energy: -369.105 Base-Backbone interact. energy: -1.033 local terms energy: -385.546536 where: bonds (distance) C4'-P energy: -70.630 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -81.565 flat angles P-C4'-P energy: -58.368 tors. eta vs tors. theta energy: -115.604 Dist. restrs. and SS energy: 51.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1236.730252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.730252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.958129 (E_RNA) where: Base-Base interactions energy: -904.106 where: short stacking energy: -366.450 Base-Backbone interact. energy: -0.078 local terms energy: -374.773715 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -79.770 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -115.560 Dist. restrs. and SS energy: 42.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1224.375118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.375118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.152750 (E_RNA) where: Base-Base interactions energy: -913.563 where: short stacking energy: -379.293 Base-Backbone interact. energy: -0.785 local terms energy: -361.804800 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -80.471 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -115.587 Dist. restrs. and SS energy: 51.778 (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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1136.077528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.077528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.500265 (E_RNA) where: Base-Base interactions energy: -816.864 where: short stacking energy: -313.202 Base-Backbone interact. energy: -0.847 local terms energy: -359.789180 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -81.849 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -107.669 Dist. restrs. and SS energy: 41.423 (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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1056.935391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.935391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.311078 (E_RNA) where: Base-Base interactions energy: -802.242 where: short stacking energy: -327.274 Base-Backbone interact. energy: -1.899 local terms energy: -301.169568 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -71.280 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -90.351 Dist. restrs. and SS energy: 48.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1418.170101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.170101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.089851 (E_RNA) where: Base-Base interactions energy: -1047.525 where: short stacking energy: -413.911 Base-Backbone interact. energy: -1.126 local terms energy: -423.439379 where: bonds (distance) C4'-P energy: -74.237 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -89.649 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -130.564 Dist. restrs. and SS energy: 53.920 (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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1412.457472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.457472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.475958 (E_RNA) where: Base-Base interactions energy: -993.244 where: short stacking energy: -420.196 Base-Backbone interact. energy: -2.550 local terms energy: -453.682103 where: bonds (distance) C4'-P energy: -79.138 bonds (distance) P-C4' energy: -82.635 flat angles C4'-P-C4' energy: -89.621 flat angles P-C4'-P energy: -68.574 tors. eta vs tors. theta energy: -133.714 Dist. restrs. and SS energy: 37.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1389.037297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.037297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.054510 (E_RNA) where: Base-Base interactions energy: -1019.056 where: short stacking energy: -408.120 Base-Backbone interact. energy: -0.586 local terms energy: -409.412640 where: bonds (distance) C4'-P energy: -69.819 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -91.699 flat angles P-C4'-P energy: -57.837 tors. eta vs tors. theta energy: -126.108 Dist. restrs. and SS energy: 40.017 (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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1334.003677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.003677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.581795 (E_RNA) where: Base-Base interactions energy: -966.583 where: short stacking energy: -394.957 Base-Backbone interact. energy: -3.646 local terms energy: -414.352308 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -85.352 flat angles C4'-P-C4' energy: -83.364 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -118.675 Dist. restrs. and SS energy: 50.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1319.927875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.927875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.138293 (E_RNA) where: Base-Base interactions energy: -958.757 where: short stacking energy: -386.132 Base-Backbone interact. energy: -2.906 local terms energy: -402.476087 where: bonds (distance) C4'-P energy: -62.036 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -62.040 tors. eta vs tors. theta energy: -120.980 Dist. restrs. and SS energy: 44.210 (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: 185 Temperature: 1.150000 Total energy: -1235.720158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.720158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.410460 (E_RNA) where: Base-Base interactions energy: -899.807 where: short stacking energy: -362.675 Base-Backbone interact. energy: -0.970 local terms energy: -375.633343 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -108.487 Dist. restrs. and SS energy: 40.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1246.844185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.844185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.162534 (E_RNA) where: Base-Base interactions energy: -907.040 where: short stacking energy: -370.212 Base-Backbone interact. energy: 0.372 local terms energy: -385.495135 where: bonds (distance) C4'-P energy: -71.764 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -82.465 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -115.942 Dist. restrs. and SS energy: 45.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1234.417090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.417090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.272129 (E_RNA) where: Base-Base interactions energy: -945.417 where: short stacking energy: -376.009 Base-Backbone interact. energy: -2.949 local terms energy: -338.906202 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -115.440 Dist. restrs. and SS energy: 52.855 (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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1110.004404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.004404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.219535 (E_RNA) where: Base-Base interactions energy: -824.665 where: short stacking energy: -336.473 Base-Backbone interact. energy: -0.632 local terms energy: -330.923008 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 46.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1068.294729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.294729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.873222 (E_RNA) where: Base-Base interactions energy: -777.986 where: short stacking energy: -319.544 Base-Backbone interact. energy: 1.743 local terms energy: -333.629939 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -71.932 flat angles C4'-P-C4' energy: -70.962 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -94.951 Dist. restrs. and SS energy: 41.578 (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: 186 Temperature: 0.900000 Total energy: -1408.950957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.950957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.688978 (E_RNA) where: Base-Base interactions energy: -1031.379 where: short stacking energy: -426.269 Base-Backbone interact. energy: -2.052 local terms energy: -430.257878 where: bonds (distance) C4'-P energy: -77.801 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -88.594 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -131.983 Dist. restrs. and SS energy: 54.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1390.019660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.019660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.995801 (E_RNA) where: Base-Base interactions energy: -997.370 where: short stacking energy: -424.817 Base-Backbone interact. energy: -2.825 local terms energy: -422.801516 where: bonds (distance) C4'-P energy: -78.781 bonds (distance) P-C4' energy: -73.626 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -60.760 tors. eta vs tors. theta energy: -128.160 Dist. restrs. and SS energy: 32.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1389.129981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.129981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.890322 (E_RNA) where: Base-Base interactions energy: -998.541 where: short stacking energy: -398.452 Base-Backbone interact. energy: -1.654 local terms energy: -434.695224 where: bonds (distance) C4'-P energy: -84.550 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -86.571 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -130.689 Dist. restrs. and SS energy: 45.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1328.496983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.496983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.561839 (E_RNA) where: Base-Base interactions energy: -972.637 where: short stacking energy: -378.037 Base-Backbone interact. energy: -2.154 local terms energy: -406.771005 where: bonds (distance) C4'-P energy: -72.191 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -81.486 flat angles P-C4'-P energy: -59.905 tors. eta vs tors. theta energy: -117.293 Dist. restrs. and SS energy: 53.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1303.698583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.698583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.234189 (E_RNA) where: Base-Base interactions energy: -942.127 where: short stacking energy: -402.762 Base-Backbone interact. energy: -1.777 local terms energy: -408.330360 where: bonds (distance) C4'-P energy: -73.111 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -81.315 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -128.927 Dist. restrs. and SS energy: 48.536 (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: 186 Temperature: 1.150000 Total energy: -1238.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.146275 (E_RNA) where: Base-Base interactions energy: -938.509 where: short stacking energy: -377.391 Base-Backbone interact. energy: -0.444 local terms energy: -351.193855 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -64.045 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -111.269 Dist. restrs. and SS energy: 51.891 (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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1249.326275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.326275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.537037 (E_RNA) where: Base-Base interactions energy: -919.173 where: short stacking energy: -380.245 Base-Backbone interact. energy: -1.126 local terms energy: -377.238193 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -65.040 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -115.930 Dist. restrs. and SS energy: 48.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1204.064584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.064584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.585248 (E_RNA) where: Base-Base interactions energy: -884.022 where: short stacking energy: -357.469 Base-Backbone interact. energy: -0.173 local terms energy: -365.389675 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -112.320 Dist. restrs. and SS energy: 45.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1093.266047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.266047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.618667 (E_RNA) where: Base-Base interactions energy: -820.891 where: short stacking energy: -324.090 Base-Backbone interact. energy: 0.625 local terms energy: -310.351824 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -92.770 Dist. restrs. and SS energy: 37.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1085.982417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.982417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.547567 (E_RNA) where: Base-Base interactions energy: -810.461 where: short stacking energy: -332.604 Base-Backbone interact. energy: -0.223 local terms energy: -316.863332 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -72.626 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -93.850 Dist. restrs. and SS energy: 41.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1423.253814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.253814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.425936 (E_RNA) where: Base-Base interactions energy: -1043.904 where: short stacking energy: -422.875 Base-Backbone interact. energy: -1.086 local terms energy: -432.435323 where: bonds (distance) C4'-P energy: -81.854 bonds (distance) P-C4' energy: -75.001 flat angles C4'-P-C4' energy: -83.772 flat angles P-C4'-P energy: -59.364 tors. eta vs tors. theta energy: -132.444 Dist. restrs. and SS energy: 54.172 (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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1386.793594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.793594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.913663 (E_RNA) where: Base-Base interactions energy: -999.672 where: short stacking energy: -422.396 Base-Backbone interact. energy: 1.508 local terms energy: -422.749185 where: bonds (distance) C4'-P energy: -77.645 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -89.064 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -132.775 Dist. restrs. and SS energy: 34.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1365.978017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.978017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.906818 (E_RNA) where: Base-Base interactions energy: -995.470 where: short stacking energy: -405.075 Base-Backbone interact. energy: -0.188 local terms energy: -417.249689 where: bonds (distance) C4'-P energy: -73.469 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -93.475 flat angles P-C4'-P energy: -61.470 tors. eta vs tors. theta energy: -129.932 Dist. restrs. and SS energy: 46.929 (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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1338.917377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.917377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.597059 (E_RNA) where: Base-Base interactions energy: -980.851 where: short stacking energy: -397.505 Base-Backbone interact. energy: 0.684 local terms energy: -407.430386 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -89.133 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -119.274 Dist. restrs. and SS energy: 48.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1305.473145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.473145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.727545 (E_RNA) where: Base-Base interactions energy: -957.183 where: short stacking energy: -418.552 Base-Backbone interact. energy: -1.959 local terms energy: -392.585410 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -82.957 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -128.778 Dist. restrs. and SS energy: 46.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1260.336605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.336605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.592374 (E_RNA) where: Base-Base interactions energy: -917.075 where: short stacking energy: -354.038 Base-Backbone interact. energy: -2.261 local terms energy: -388.256559 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -106.761 Dist. restrs. and SS energy: 47.256 (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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1212.393264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.393264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.672448 (E_RNA) where: Base-Base interactions energy: -907.712 where: short stacking energy: -360.565 Base-Backbone interact. energy: -1.649 local terms energy: -363.311328 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -80.940 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -114.669 Dist. restrs. and SS energy: 60.279 (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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1204.196952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.196952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.317882 (E_RNA) where: Base-Base interactions energy: -893.386 where: short stacking energy: -346.481 Base-Backbone interact. energy: 0.736 local terms energy: -358.667699 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -79.118 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -117.214 Dist. restrs. and SS energy: 47.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1085.833993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.833993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.997984 (E_RNA) where: Base-Base interactions energy: -780.408 where: short stacking energy: -313.135 Base-Backbone interact. energy: -1.563 local terms energy: -335.026877 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -97.092 Dist. restrs. and SS energy: 31.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1057.658497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.658497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.494278 (E_RNA) where: Base-Base interactions energy: -785.921 where: short stacking energy: -308.576 Base-Backbone interact. energy: 0.393 local terms energy: -310.966628 where: bonds (distance) C4'-P energy: -66.719 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -84.261 Dist. restrs. and SS energy: 38.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1423.165085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.165085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.685243 (E_RNA) where: Base-Base interactions energy: -1052.408 where: short stacking energy: -411.327 Base-Backbone interact. energy: -2.708 local terms energy: -423.569511 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -89.547 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -128.416 Dist. restrs. and SS energy: 55.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1380.694705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.694705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.580088 (E_RNA) where: Base-Base interactions energy: -984.798 where: short stacking energy: -407.715 Base-Backbone interact. energy: -3.447 local terms energy: -428.334939 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -91.952 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -134.196 Dist. restrs. and SS energy: 35.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1359.917751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.917751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.699892 (E_RNA) where: Base-Base interactions energy: -982.218 where: short stacking energy: -411.266 Base-Backbone interact. energy: -0.288 local terms energy: -428.193368 where: bonds (distance) C4'-P energy: -76.022 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -88.775 flat angles P-C4'-P energy: -64.011 tors. eta vs tors. theta energy: -123.959 Dist. restrs. and SS energy: 50.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1357.082196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.082196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.572483 (E_RNA) where: Base-Base interactions energy: -988.333 where: short stacking energy: -412.783 Base-Backbone interact. energy: -2.124 local terms energy: -410.115124 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -71.894 flat angles C4'-P-C4' energy: -87.670 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -135.988 Dist. restrs. and SS energy: 43.490 (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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1284.486866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.486866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.300178 (E_RNA) where: Base-Base interactions energy: -936.290 where: short stacking energy: -391.129 Base-Backbone interact. energy: 0.534 local terms energy: -397.544159 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -81.257 flat angles C4'-P-C4' energy: -79.522 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -118.053 Dist. restrs. and SS energy: 48.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1266.057535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.057535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.903186 (E_RNA) where: Base-Base interactions energy: -944.480 where: short stacking energy: -381.703 Base-Backbone interact. energy: -1.488 local terms energy: -372.935617 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -82.372 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -119.865 Dist. restrs. and SS energy: 52.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1222.472816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.472816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.081615 (E_RNA) where: Base-Base interactions energy: -892.294 where: short stacking energy: -366.205 Base-Backbone interact. energy: -1.833 local terms energy: -372.955195 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -118.105 Dist. restrs. and SS energy: 44.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1143.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.381840 (E_RNA) where: Base-Base interactions energy: -855.144 where: short stacking energy: -333.687 Base-Backbone interact. energy: -0.756 local terms energy: -346.481696 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -69.753 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -101.630 Dist. restrs. and SS energy: 59.234 (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: 188 Temperature: 1.300000 Total energy: -1122.108819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.108819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.394811 (E_RNA) where: Base-Base interactions energy: -835.942 where: short stacking energy: -335.495 Base-Backbone interact. energy: 0.427 local terms energy: -336.879809 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -50.076 tors. eta vs tors. theta energy: -91.778 Dist. restrs. and SS energy: 50.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1024.848447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.848447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.347059 (E_RNA) where: Base-Base interactions energy: -772.895 where: short stacking energy: -313.363 Base-Backbone interact. energy: -0.783 local terms energy: -315.668708 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -81.891 Dist. restrs. and SS energy: 64.499 (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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1423.773052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.773052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.571621 (E_RNA) where: Base-Base interactions energy: -1035.783 where: short stacking energy: -421.727 Base-Backbone interact. energy: -3.390 local terms energy: -437.398370 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -84.566 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -131.804 Dist. restrs. and SS energy: 52.799 (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: 189 Temperature: 0.950000 Total energy: -1398.488464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.488464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.104473 (E_RNA) where: Base-Base interactions energy: -1012.607 where: short stacking energy: -412.871 Base-Backbone interact. energy: -1.030 local terms energy: -421.467622 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -90.632 flat angles P-C4'-P energy: -59.368 tors. eta vs tors. theta energy: -127.138 Dist. restrs. and SS energy: 36.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1381.062878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.062878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.748922 (E_RNA) where: Base-Base interactions energy: -999.647 where: short stacking energy: -395.112 Base-Backbone interact. energy: -2.791 local terms energy: -423.311491 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -88.598 flat angles P-C4'-P energy: -61.542 tors. eta vs tors. theta energy: -116.729 Dist. restrs. and SS energy: 44.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1350.786071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.786071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.208633 (E_RNA) where: Base-Base interactions energy: -988.919 where: short stacking energy: -418.435 Base-Backbone interact. energy: -2.364 local terms energy: -404.925822 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -84.542 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -124.729 Dist. restrs. and SS energy: 45.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1296.496435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.496435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.485003 (E_RNA) where: Base-Base interactions energy: -951.072 where: short stacking energy: -406.058 Base-Backbone interact. energy: -1.469 local terms energy: -390.944508 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -72.884 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -60.110 tors. eta vs tors. theta energy: -118.911 Dist. restrs. and SS energy: 46.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1283.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.872806 (E_RNA) where: Base-Base interactions energy: -935.627 where: short stacking energy: -386.094 Base-Backbone interact. energy: -2.197 local terms energy: -393.049052 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -77.982 flat angles C4'-P-C4' energy: -82.847 flat angles P-C4'-P energy: -52.268 tors. eta vs tors. theta energy: -116.605 Dist. restrs. and SS energy: 47.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1251.510255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.510255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.794604 (E_RNA) where: Base-Base interactions energy: -942.184 where: short stacking energy: -374.746 Base-Backbone interact. energy: -1.789 local terms energy: -358.821922 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -54.587 tors. eta vs tors. theta energy: -114.391 Dist. restrs. and SS energy: 51.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1175.420487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.420487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.857427 (E_RNA) where: Base-Base interactions energy: -880.342 where: short stacking energy: -360.477 Base-Backbone interact. energy: -2.028 local terms energy: -342.487377 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -69.348 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -104.099 Dist. restrs. and SS energy: 49.437 (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: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1067.953810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.953810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.878735 (E_RNA) where: Base-Base interactions energy: -795.895 where: short stacking energy: -341.055 Base-Backbone interact. energy: -0.072 local terms energy: -309.911639 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -96.561 Dist. restrs. and SS energy: 37.925 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1051.151275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.151275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.948916 (E_RNA) where: Base-Base interactions energy: -771.788 where: short stacking energy: -309.946 Base-Backbone interact. energy: -1.675 local terms energy: -319.485637 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -96.244 Dist. restrs. and SS energy: 41.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1427.934053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.934053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.813282 (E_RNA) where: Base-Base interactions energy: -1043.540 where: short stacking energy: -435.699 Base-Backbone interact. energy: 0.952 local terms energy: -437.225645 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -75.117 flat angles C4'-P-C4' energy: -87.869 flat angles P-C4'-P energy: -59.101 tors. eta vs tors. theta energy: -137.607 Dist. restrs. and SS energy: 51.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1391.729631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.729631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.486890 (E_RNA) where: Base-Base interactions energy: -994.464 where: short stacking energy: -406.367 Base-Backbone interact. energy: -3.159 local terms energy: -430.863468 where: bonds (distance) C4'-P energy: -76.075 bonds (distance) P-C4' energy: -75.231 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -61.987 tors. eta vs tors. theta energy: -133.073 Dist. restrs. and SS energy: 36.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1360.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.740724 (E_RNA) where: Base-Base interactions energy: -984.350 where: short stacking energy: -405.601 Base-Backbone interact. energy: -0.731 local terms energy: -424.660318 where: bonds (distance) C4'-P energy: -71.844 bonds (distance) P-C4' energy: -75.092 flat angles C4'-P-C4' energy: -86.000 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -128.485 Dist. restrs. and SS energy: 49.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1344.688713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.688713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.690126 (E_RNA) where: Base-Base interactions energy: -971.417 where: short stacking energy: -391.243 Base-Backbone interact. energy: -0.961 local terms energy: -421.312263 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -75.894 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -129.181 Dist. restrs. and SS energy: 49.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1314.581163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.581163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.818168 (E_RNA) where: Base-Base interactions energy: -970.062 where: short stacking energy: -413.288 Base-Backbone interact. energy: -1.581 local terms energy: -390.174550 where: bonds (distance) C4'-P energy: -66.838 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -133.297 Dist. restrs. and SS energy: 47.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1265.441935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.441935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.133240 (E_RNA) where: Base-Base interactions energy: -920.948 where: short stacking energy: -392.846 Base-Backbone interact. energy: 2.727 local terms energy: -391.912342 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -82.570 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -117.991 Dist. restrs. and SS energy: 44.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1251.264627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.264627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.417083 (E_RNA) where: Base-Base interactions energy: -932.155 where: short stacking energy: -363.949 Base-Backbone interact. energy: -2.328 local terms energy: -371.934992 where: bonds (distance) C4'-P energy: -76.316 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -108.908 Dist. restrs. and SS energy: 55.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1170.302423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.302423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.342212 (E_RNA) where: Base-Base interactions energy: -874.779 where: short stacking energy: -356.357 Base-Backbone interact. energy: 0.296 local terms energy: -348.858433 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -107.147 Dist. restrs. and SS energy: 53.040 (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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1068.931318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.931318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.097799 (E_RNA) where: Base-Base interactions energy: -780.944 where: short stacking energy: -310.429 Base-Backbone interact. energy: -2.893 local terms energy: -325.260191 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -92.084 Dist. restrs. and SS energy: 40.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1041.209748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.209748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.883343 (E_RNA) where: Base-Base interactions energy: -762.705 where: short stacking energy: -301.595 Base-Backbone interact. energy: -2.006 local terms energy: -325.172880 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 48.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1404.818462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.818462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.338225 (E_RNA) where: Base-Base interactions energy: -1014.381 where: short stacking energy: -406.101 Base-Backbone interact. energy: -2.300 local terms energy: -439.657477 where: bonds (distance) C4'-P energy: -71.533 bonds (distance) P-C4' energy: -82.223 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -71.373 tors. eta vs tors. theta energy: -128.449 Dist. restrs. and SS energy: 51.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1390.286519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.286519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.799154 (E_RNA) where: Base-Base interactions energy: -1023.639 where: short stacking energy: -410.603 Base-Backbone interact. energy: -4.262 local terms energy: -406.897833 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -57.378 tors. eta vs tors. theta energy: -127.887 Dist. restrs. and SS energy: 44.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1337.517376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.517376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.982262 (E_RNA) where: Base-Base interactions energy: -965.587 where: short stacking energy: -392.306 Base-Backbone interact. energy: -3.062 local terms energy: -406.332616 where: bonds (distance) C4'-P energy: -75.753 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -63.900 tors. eta vs tors. theta energy: -117.909 Dist. restrs. and SS energy: 37.465 (S_DIST_RNA) chem. 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: -1344.682032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.682032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.285754 (E_RNA) where: Base-Base interactions energy: -979.107 where: short stacking energy: -393.317 Base-Backbone interact. energy: -1.176 local terms energy: -411.002798 where: bonds (distance) C4'-P energy: -78.915 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -87.544 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -117.649 Dist. restrs. and SS energy: 46.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1297.322785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.322785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.451539 (E_RNA) where: Base-Base interactions energy: -949.322 where: short stacking energy: -385.953 Base-Backbone interact. energy: -1.903 local terms energy: -394.226690 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -80.248 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -120.479 Dist. restrs. and SS energy: 48.129 (S_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: 191 Temperature: 1.150000 Total energy: -1259.305725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.305725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.287753 (E_RNA) where: Base-Base interactions energy: -939.758 where: short stacking energy: -372.271 Base-Backbone interact. energy: -0.705 local terms energy: -373.825127 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -75.719 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -117.064 Dist. restrs. and SS energy: 54.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1204.908522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.908522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.083724 (E_RNA) where: Base-Base interactions energy: -869.442 where: short stacking energy: -373.971 Base-Backbone interact. energy: 1.190 local terms energy: -380.832624 where: bonds (distance) C4'-P energy: -74.822 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -77.784 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -124.386 Dist. restrs. and SS energy: 44.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1153.830257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.830257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.044035 (E_RNA) where: Base-Base interactions energy: -843.393 where: short stacking energy: -324.829 Base-Backbone interact. energy: -1.033 local terms energy: -361.617799 where: bonds (distance) C4'-P energy: -67.602 bonds (distance) P-C4' energy: -73.905 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -106.223 Dist. restrs. and SS energy: 52.214 (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: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1101.940283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.940283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.857436 (E_RNA) where: Base-Base interactions energy: -811.572 where: short stacking energy: -335.496 Base-Backbone interact. energy: -0.802 local terms energy: -335.483084 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -105.634 Dist. restrs. and SS energy: 45.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1038.739725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.739725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.957506 (E_RNA) where: Base-Base interactions energy: -762.288 where: short stacking energy: -302.676 Base-Backbone interact. energy: -0.076 local terms energy: -323.593894 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -93.400 Dist. restrs. and SS energy: 47.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1416.700302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.700302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.485251 (E_RNA) where: Base-Base interactions energy: -1023.339 where: short stacking energy: -423.758 Base-Backbone interact. energy: -1.265 local terms energy: -440.881036 where: bonds (distance) C4'-P energy: -70.865 bonds (distance) P-C4' energy: -86.107 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -60.969 tors. eta vs tors. theta energy: -134.485 Dist. restrs. and SS energy: 48.785 (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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1404.019306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.019306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.855813 (E_RNA) where: Base-Base interactions energy: -1018.805 where: short stacking energy: -425.340 Base-Backbone interact. energy: -0.303 local terms energy: -426.748107 where: bonds (distance) C4'-P energy: -73.663 bonds (distance) P-C4' energy: -74.870 flat angles C4'-P-C4' energy: -89.052 flat angles P-C4'-P energy: -57.145 tors. eta vs tors. theta energy: -132.018 Dist. restrs. and SS energy: 41.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1371.604252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.604252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.553159 (E_RNA) where: Base-Base interactions energy: -999.999 where: short stacking energy: -405.976 Base-Backbone interact. energy: -2.052 local terms energy: -413.502599 where: bonds (distance) C4'-P energy: -76.065 bonds (distance) P-C4' energy: -74.663 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -120.380 Dist. restrs. and SS energy: 43.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1347.028511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.028511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.623534 (E_RNA) where: Base-Base interactions energy: -1006.028 where: short stacking energy: -398.856 Base-Backbone interact. energy: 1.812 local terms energy: -398.407012 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -84.932 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -124.185 Dist. restrs. and SS energy: 55.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1289.104825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.104825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.812426 (E_RNA) where: Base-Base interactions energy: -972.572 where: short stacking energy: -392.714 Base-Backbone interact. energy: 0.049 local terms energy: -375.289493 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -112.640 Dist. restrs. and SS energy: 58.708 (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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1278.968195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.968195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.723462 (E_RNA) where: Base-Base interactions energy: -919.736 where: short stacking energy: -377.883 Base-Backbone interact. energy: 0.736 local terms energy: -404.723641 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -76.399 flat angles C4'-P-C4' energy: -81.949 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -120.613 Dist. restrs. and SS energy: 44.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1259.202916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.202916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.011455 (E_RNA) where: Base-Base interactions energy: -910.220 where: short stacking energy: -356.150 Base-Backbone interact. energy: -2.554 local terms energy: -391.236973 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -76.474 flat angles P-C4'-P energy: -65.575 tors. eta vs tors. theta energy: -122.361 Dist. restrs. and SS energy: 44.809 (S_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: 192 Temperature: 1.250000 Total energy: -1135.381864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.381864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.862142 (E_RNA) where: Base-Base interactions energy: -863.325 where: short stacking energy: -346.466 Base-Backbone interact. energy: -0.169 local terms energy: -321.367790 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -68.653 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -102.646 Dist. restrs. and SS energy: 49.480 (S_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: 192 Temperature: 1.300000 Total energy: -1084.647578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.647578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.514870 (E_RNA) where: Base-Base interactions energy: -779.705 where: short stacking energy: -320.572 Base-Backbone interact. energy: -0.967 local terms energy: -347.842491 where: bonds (distance) C4'-P energy: -71.919 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -96.525 Dist. restrs. and SS energy: 43.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1107.951731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.951731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.917160 (E_RNA) where: Base-Base interactions energy: -825.632 where: short stacking energy: -345.783 Base-Backbone interact. energy: 1.966 local terms energy: -336.251826 where: bonds (distance) C4'-P energy: -85.137 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 51.965 (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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1437.379438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.379438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.701597 (E_RNA) where: Base-Base interactions energy: -1039.217 where: short stacking energy: -422.534 Base-Backbone interact. energy: 0.541 local terms energy: -456.025359 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -90.878 flat angles C4'-P-C4' energy: -91.194 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -138.431 Dist. restrs. and SS energy: 57.322 (S_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: 193 Temperature: 0.950000 Total energy: -1399.717438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.717438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.928061 (E_RNA) where: Base-Base interactions energy: -1014.962 where: short stacking energy: -416.968 Base-Backbone interact. energy: -0.883 local terms energy: -426.083769 where: bonds (distance) C4'-P energy: -73.745 bonds (distance) P-C4' energy: -73.783 flat angles C4'-P-C4' energy: -83.194 flat angles P-C4'-P energy: -67.037 tors. eta vs tors. theta energy: -128.324 Dist. restrs. and SS energy: 42.211 (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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1370.382429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.382429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.365869 (E_RNA) where: Base-Base interactions energy: -982.436 where: short stacking energy: -394.579 Base-Backbone interact. energy: -1.451 local terms energy: -424.478708 where: bonds (distance) C4'-P energy: -77.986 bonds (distance) P-C4' energy: -80.046 flat angles C4'-P-C4' energy: -82.614 flat angles P-C4'-P energy: -59.683 tors. eta vs tors. theta energy: -124.150 Dist. restrs. and SS energy: 37.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1372.016501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.016501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.794943 (E_RNA) where: Base-Base interactions energy: -1020.776 where: short stacking energy: -401.353 Base-Backbone interact. energy: 0.008 local terms energy: -411.026794 where: bonds (distance) C4'-P energy: -74.558 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -123.102 Dist. restrs. and SS energy: 59.778 (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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1288.586465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.586465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.214947 (E_RNA) where: Base-Base interactions energy: -941.577 where: short stacking energy: -371.493 Base-Backbone interact. energy: 3.418 local terms energy: -398.056635 where: bonds (distance) C4'-P energy: -70.652 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -82.434 flat angles P-C4'-P energy: -65.922 tors. eta vs tors. theta energy: -111.096 Dist. restrs. and SS energy: 47.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1273.376403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.376403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.144430 (E_RNA) where: Base-Base interactions energy: -946.123 where: short stacking energy: -391.641 Base-Backbone interact. energy: 2.445 local terms energy: -376.466621 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -69.207 flat angles C4'-P-C4' energy: -76.850 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -110.199 Dist. restrs. and SS energy: 46.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1228.332167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.332167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.338626 (E_RNA) where: Base-Base interactions energy: -884.757 where: short stacking energy: -373.463 Base-Backbone interact. energy: -1.933 local terms energy: -384.648096 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -62.477 flat angles C4'-P-C4' energy: -78.489 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -117.478 Dist. restrs. and SS energy: 43.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1135.247446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.247446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.873685 (E_RNA) where: Base-Base interactions energy: -829.982 where: short stacking energy: -325.757 Base-Backbone interact. energy: -0.795 local terms energy: -356.096414 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -87.661 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -95.130 Dist. restrs. and SS energy: 51.626 (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: 193 Temperature: 1.300000 Total energy: -1098.805821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.805821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.865718 (E_RNA) where: Base-Base interactions energy: -796.599 where: short stacking energy: -319.043 Base-Backbone interact. energy: -2.641 local terms energy: -337.626501 where: bonds (distance) C4'-P energy: -63.319 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -78.092 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -93.413 Dist. restrs. and SS energy: 38.060 (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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1077.995081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.995081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.691797 (E_RNA) where: Base-Base interactions energy: -820.342 where: short stacking energy: -333.047 Base-Backbone interact. energy: 0.556 local terms energy: -299.905170 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -97.165 Dist. restrs. and SS energy: 41.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1428.607797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.607797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.326801 (E_RNA) where: Base-Base interactions energy: -1035.391 where: short stacking energy: -427.763 Base-Backbone interact. energy: -3.398 local terms energy: -432.538221 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -65.120 tors. eta vs tors. theta energy: -123.141 Dist. restrs. and SS energy: 42.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1397.444622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.444622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.526222 (E_RNA) where: Base-Base interactions energy: -1037.719 where: short stacking energy: -424.548 Base-Backbone interact. energy: -2.498 local terms energy: -411.309363 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -85.328 flat angles P-C4'-P energy: -57.191 tors. eta vs tors. theta energy: -132.372 Dist. restrs. and SS energy: 54.082 (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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1363.497438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.497438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.251143 (E_RNA) where: Base-Base interactions energy: -999.576 where: short stacking energy: -431.023 Base-Backbone interact. energy: -0.676 local terms energy: -414.999171 where: bonds (distance) C4'-P energy: -72.445 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -86.121 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -134.991 Dist. restrs. and SS energy: 51.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1323.232047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.232047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.844519 (E_RNA) where: Base-Base interactions energy: -962.804 where: short stacking energy: -396.135 Base-Backbone interact. energy: -3.539 local terms energy: -392.500635 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -76.255 flat angles P-C4'-P energy: -52.154 tors. eta vs tors. theta energy: -121.163 Dist. restrs. and SS energy: 35.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1306.490402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.490402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.322416 (E_RNA) where: Base-Base interactions energy: -951.147 where: short stacking energy: -399.470 Base-Backbone interact. energy: -3.177 local terms energy: -402.998055 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -74.692 flat angles C4'-P-C4' energy: -81.768 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -123.494 Dist. restrs. and SS energy: 50.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1239.965066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.965066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.392289 (E_RNA) where: Base-Base interactions energy: -911.451 where: short stacking energy: -382.642 Base-Backbone interact. energy: 3.874 local terms energy: -374.814871 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -77.840 flat angles P-C4'-P energy: -58.572 tors. eta vs tors. theta energy: -118.308 Dist. restrs. and SS energy: 42.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1194.214451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.214451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.969772 (E_RNA) where: Base-Base interactions energy: -885.573 where: short stacking energy: -348.347 Base-Backbone interact. energy: -0.612 local terms energy: -352.783918 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -90.240 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -95.593 Dist. restrs. and SS energy: 44.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1202.536935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.536935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.067791 (E_RNA) where: Base-Base interactions energy: -863.847 where: short stacking energy: -355.935 Base-Backbone interact. energy: -0.674 local terms energy: -380.546045 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -66.078 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -113.547 Dist. restrs. and SS energy: 42.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1109.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.166264 (E_RNA) where: Base-Base interactions energy: -852.395 where: short stacking energy: -347.887 Base-Backbone interact. energy: -0.856 local terms energy: -307.914448 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -96.720 Dist. restrs. and SS energy: 51.238 (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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1098.335597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.335597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.484704 (E_RNA) where: Base-Base interactions energy: -790.634 where: short stacking energy: -320.112 Base-Backbone interact. energy: -0.906 local terms energy: -341.945472 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -101.374 Dist. restrs. and SS energy: 35.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1432.764552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.764552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.037060 (E_RNA) where: Base-Base interactions energy: -1046.296 where: short stacking energy: -426.986 Base-Backbone interact. energy: -0.445 local terms energy: -437.296309 where: bonds (distance) C4'-P energy: -80.785 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -81.725 flat angles P-C4'-P energy: -70.499 tors. eta vs tors. theta energy: -128.391 Dist. restrs. and SS energy: 51.273 (S_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: 195 Temperature: 0.950000 Total energy: -1405.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.381020 (E_RNA) where: Base-Base interactions energy: -1013.039 where: short stacking energy: -425.690 Base-Backbone interact. energy: -1.533 local terms energy: -438.808954 where: bonds (distance) C4'-P energy: -77.302 bonds (distance) P-C4' energy: -79.502 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -67.519 tors. eta vs tors. theta energy: -132.247 Dist. restrs. and SS energy: 47.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1381.805771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.805771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.675789 (E_RNA) where: Base-Base interactions energy: -1023.586 where: short stacking energy: -409.700 Base-Backbone interact. energy: 0.937 local terms energy: -411.026247 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -78.299 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -127.554 Dist. restrs. and SS energy: 51.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1336.190959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.190959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.311844 (E_RNA) where: Base-Base interactions energy: -976.506 where: short stacking energy: -384.413 Base-Backbone interact. energy: -1.065 local terms energy: -398.739900 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -63.958 tors. eta vs tors. theta energy: -127.045 Dist. restrs. and SS energy: 40.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1306.546508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.546508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.971298 (E_RNA) where: Base-Base interactions energy: -966.275 where: short stacking energy: -378.451 Base-Backbone interact. energy: -1.292 local terms energy: -396.404652 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -64.502 tors. eta vs tors. theta energy: -118.053 Dist. restrs. and SS energy: 57.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1222.937740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.606353 (E_RNA) where: Base-Base interactions energy: -896.402 where: short stacking energy: -365.618 Base-Backbone interact. energy: -1.735 local terms energy: -361.469636 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -73.070 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -106.306 Dist. restrs. and SS energy: 36.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1230.079687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.079687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.855133 (E_RNA) where: Base-Base interactions energy: -906.437 where: short stacking energy: -355.802 Base-Backbone interact. energy: -2.974 local terms energy: -370.444168 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -85.994 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -115.344 Dist. restrs. and SS energy: 49.775 (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: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1138.214739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.214739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.989288 (E_RNA) where: Base-Base interactions energy: -862.434 where: short stacking energy: -346.460 Base-Backbone interact. energy: -3.068 local terms energy: -312.487206 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -90.243 Dist. restrs. and SS energy: 39.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1178.852972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.852972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.983854 (E_RNA) where: Base-Base interactions energy: -861.751 where: short stacking energy: -338.424 Base-Backbone interact. energy: -2.094 local terms energy: -351.138817 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -83.160 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -107.554 Dist. restrs. and SS energy: 36.131 (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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1053.832328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.832328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.722660 (E_RNA) where: Base-Base interactions energy: -775.219 where: short stacking energy: -313.570 Base-Backbone interact. energy: -1.703 local terms energy: -316.800081 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -96.751 Dist. restrs. and SS energy: 39.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1426.095254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.095254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.796350 (E_RNA) where: Base-Base interactions energy: -1031.177 where: short stacking energy: -425.852 Base-Backbone interact. energy: -1.941 local terms energy: -439.678209 where: bonds (distance) C4'-P energy: -76.936 bonds (distance) P-C4' energy: -88.677 flat angles C4'-P-C4' energy: -86.412 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -128.249 Dist. restrs. and SS energy: 46.701 (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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1405.249940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.249940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.176548 (E_RNA) where: Base-Base interactions energy: -1006.167 where: short stacking energy: -416.034 Base-Backbone interact. energy: -1.387 local terms energy: -451.623078 where: bonds (distance) C4'-P energy: -81.247 bonds (distance) P-C4' energy: -79.857 flat angles C4'-P-C4' energy: -95.925 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -128.705 Dist. restrs. and SS energy: 53.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1373.545747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.545747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.262643 (E_RNA) where: Base-Base interactions energy: -990.862 where: short stacking energy: -415.432 Base-Backbone interact. energy: -0.612 local terms energy: -433.788580 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -89.341 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -130.472 Dist. restrs. and SS energy: 51.717 (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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1334.634774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.634774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.626608 (E_RNA) where: Base-Base interactions energy: -978.011 where: short stacking energy: -404.290 Base-Backbone interact. energy: -1.888 local terms energy: -390.727212 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -57.922 tors. eta vs tors. theta energy: -115.078 Dist. restrs. and SS energy: 35.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1269.012184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.012184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.389644 (E_RNA) where: Base-Base interactions energy: -916.720 where: short stacking energy: -370.175 Base-Backbone interact. energy: -2.548 local terms energy: -392.121977 where: bonds (distance) C4'-P energy: -73.533 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -63.326 tors. eta vs tors. theta energy: -111.027 Dist. restrs. and SS energy: 42.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1280.478769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.478769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.780404 (E_RNA) where: Base-Base interactions energy: -938.296 where: short stacking energy: -399.936 Base-Backbone interact. energy: 2.495 local terms energy: -398.980133 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -129.914 Dist. restrs. and SS energy: 54.302 (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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1263.113339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.113339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.654755 (E_RNA) where: Base-Base interactions energy: -929.946 where: short stacking energy: -374.369 Base-Backbone interact. energy: -2.337 local terms energy: -381.372007 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -120.677 Dist. restrs. and SS energy: 50.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1177.635516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.635516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.445469 (E_RNA) where: Base-Base interactions energy: -868.841 where: short stacking energy: -337.094 Base-Backbone interact. energy: -2.245 local terms energy: -356.359810 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -79.399 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -103.500 Dist. restrs. and SS energy: 49.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1152.267581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.267581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.376618 (E_RNA) where: Base-Base interactions energy: -863.013 where: short stacking energy: -324.821 Base-Backbone interact. energy: 1.303 local terms energy: -333.667100 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -90.433 Dist. restrs. and SS energy: 43.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1089.391400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.391400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.539349 (E_RNA) where: Base-Base interactions energy: -793.479 where: short stacking energy: -323.435 Base-Backbone interact. energy: -0.975 local terms energy: -340.085368 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 45.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1426.995163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.995163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.903539 (E_RNA) where: Base-Base interactions energy: -1026.603 where: short stacking energy: -425.878 Base-Backbone interact. energy: -1.017 local terms energy: -444.283231 where: bonds (distance) C4'-P energy: -77.798 bonds (distance) P-C4' energy: -78.761 flat angles C4'-P-C4' energy: -91.692 flat angles P-C4'-P energy: -62.767 tors. eta vs tors. theta energy: -133.266 Dist. restrs. and SS energy: 44.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1406.739117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.739117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.619798 (E_RNA) where: Base-Base interactions energy: -1020.714 where: short stacking energy: -421.351 Base-Backbone interact. energy: -1.602 local terms energy: -436.304292 where: bonds (distance) C4'-P energy: -79.098 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -86.863 flat angles P-C4'-P energy: -74.358 tors. eta vs tors. theta energy: -128.543 Dist. restrs. and SS energy: 51.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1352.138954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.138954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.063599 (E_RNA) where: Base-Base interactions energy: -970.107 where: short stacking energy: -403.593 Base-Backbone interact. energy: -2.926 local terms energy: -431.030177 where: bonds (distance) C4'-P energy: -80.782 bonds (distance) P-C4' energy: -81.333 flat angles C4'-P-C4' energy: -83.563 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -128.001 Dist. restrs. and SS energy: 51.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1307.335840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.335840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.988279 (E_RNA) where: Base-Base interactions energy: -943.169 where: short stacking energy: -383.196 Base-Backbone interact. energy: -0.271 local terms energy: -408.548090 where: bonds (distance) C4'-P energy: -81.427 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -88.616 flat angles P-C4'-P energy: -56.467 tors. eta vs tors. theta energy: -111.582 Dist. restrs. and SS energy: 44.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1313.947490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.947490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.590392 (E_RNA) where: Base-Base interactions energy: -931.501 where: short stacking energy: -385.340 Base-Backbone interact. energy: -3.669 local terms energy: -416.421029 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -83.728 flat angles P-C4'-P energy: -64.394 tors. eta vs tors. theta energy: -126.256 Dist. restrs. and SS energy: 37.643 (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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1273.245363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.245363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.397929 (E_RNA) where: Base-Base interactions energy: -923.521 where: short stacking energy: -379.440 Base-Backbone interact. energy: -0.267 local terms energy: -392.609594 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -80.252 flat angles C4'-P-C4' energy: -82.003 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -115.939 Dist. restrs. and SS energy: 43.153 (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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1231.858902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.858902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.840696 (E_RNA) where: Base-Base interactions energy: -906.964 where: short stacking energy: -366.190 Base-Backbone interact. energy: 0.499 local terms energy: -374.375896 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -80.033 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -110.465 Dist. restrs. and SS energy: 48.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1187.816659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.816659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.366409 (E_RNA) where: Base-Base interactions energy: -873.829 where: short stacking energy: -352.798 Base-Backbone interact. energy: -1.916 local terms energy: -356.621400 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -102.772 Dist. restrs. and SS energy: 44.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1117.044305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.044305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.195951 (E_RNA) where: Base-Base interactions energy: -825.578 where: short stacking energy: -344.929 Base-Backbone interact. energy: -0.333 local terms energy: -345.285238 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -99.118 Dist. restrs. and SS energy: 54.152 (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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1081.645541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.645541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.138927 (E_RNA) where: Base-Base interactions energy: -776.529 where: short stacking energy: -310.645 Base-Backbone interact. energy: 0.425 local terms energy: -342.035641 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -75.342 flat angles C4'-P-C4' energy: -77.335 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -92.143 Dist. restrs. and SS energy: 36.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1421.219772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.219772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.513373 (E_RNA) where: Base-Base interactions energy: -1044.269 where: short stacking energy: -442.975 Base-Backbone interact. energy: -1.557 local terms energy: -426.687343 where: bonds (distance) C4'-P energy: -70.122 bonds (distance) P-C4' energy: -76.593 flat angles C4'-P-C4' energy: -83.254 flat angles P-C4'-P energy: -61.497 tors. eta vs tors. theta energy: -135.221 Dist. restrs. and SS energy: 51.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1402.225018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.225018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.472532 (E_RNA) where: Base-Base interactions energy: -1007.462 where: short stacking energy: -403.135 Base-Backbone interact. energy: -1.214 local terms energy: -436.797010 where: bonds (distance) C4'-P energy: -78.250 bonds (distance) P-C4' energy: -74.482 flat angles C4'-P-C4' energy: -93.315 flat angles P-C4'-P energy: -66.340 tors. eta vs tors. theta energy: -124.410 Dist. restrs. and SS energy: 43.248 (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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1388.058187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.663017 (E_RNA) where: Base-Base interactions energy: -1018.773 where: short stacking energy: -424.579 Base-Backbone interact. energy: -2.329 local terms energy: -418.561593 where: bonds (distance) C4'-P energy: -77.053 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -87.580 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -128.753 Dist. restrs. and SS energy: 51.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1306.698080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.698080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.752508 (E_RNA) where: Base-Base interactions energy: -957.594 where: short stacking energy: -386.431 Base-Backbone interact. energy: -0.715 local terms energy: -392.443892 where: bonds (distance) C4'-P energy: -79.102 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -86.255 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -112.393 Dist. restrs. and SS energy: 44.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1310.059752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.059752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.829139 (E_RNA) where: Base-Base interactions energy: -959.659 where: short stacking energy: -376.871 Base-Backbone interact. energy: -2.186 local terms energy: -388.983888 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -54.012 tors. eta vs tors. theta energy: -117.124 Dist. restrs. and SS energy: 40.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1262.719596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.719596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.105229 (E_RNA) where: Base-Base interactions energy: -902.098 where: short stacking energy: -385.757 Base-Backbone interact. energy: -2.225 local terms energy: -404.781704 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -83.324 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -125.068 Dist. restrs. and SS energy: 46.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1271.702734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.702734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.630474 (E_RNA) where: Base-Base interactions energy: -942.972 where: short stacking energy: -368.987 Base-Backbone interact. energy: -2.662 local terms energy: -379.996318 where: bonds (distance) C4'-P energy: -74.770 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -110.280 Dist. restrs. and SS energy: 53.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1193.680717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.680717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.247497 (E_RNA) where: Base-Base interactions energy: -879.268 where: short stacking energy: -355.294 Base-Backbone interact. energy: 0.192 local terms energy: -361.171514 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -67.980 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -107.299 Dist. restrs. and SS energy: 46.567 (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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1093.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.780116 (E_RNA) where: Base-Base interactions energy: -810.857 where: short stacking energy: -306.027 Base-Backbone interact. energy: -1.537 local terms energy: -319.386389 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -94.616 Dist. restrs. and SS energy: 38.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1092.285182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.285182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.795746 (E_RNA) where: Base-Base interactions energy: -821.142 where: short stacking energy: -338.040 Base-Backbone interact. energy: -0.003 local terms energy: -327.650743 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -69.482 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -98.798 Dist. restrs. and SS energy: 56.511 (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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1426.384886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.384886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.711118 (E_RNA) where: Base-Base interactions energy: -1042.299 where: short stacking energy: -440.431 Base-Backbone interact. energy: -0.963 local terms energy: -438.449752 where: bonds (distance) C4'-P energy: -73.353 bonds (distance) P-C4' energy: -81.736 flat angles C4'-P-C4' energy: -87.300 flat angles P-C4'-P energy: -63.594 tors. eta vs tors. theta energy: -132.466 Dist. restrs. and SS energy: 55.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1418.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.709678 (E_RNA) where: Base-Base interactions energy: -1033.410 where: short stacking energy: -423.020 Base-Backbone interact. energy: -1.542 local terms energy: -430.758258 where: bonds (distance) C4'-P energy: -69.998 bonds (distance) P-C4' energy: -74.600 flat angles C4'-P-C4' energy: -90.237 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -132.315 Dist. restrs. and SS energy: 47.685 (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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1368.976122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.976122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.267914 (E_RNA) where: Base-Base interactions energy: -993.665 where: short stacking energy: -395.620 Base-Backbone interact. energy: -2.016 local terms energy: -413.587066 where: bonds (distance) C4'-P energy: -72.163 bonds (distance) P-C4' energy: -84.162 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -56.968 tors. eta vs tors. theta energy: -118.792 Dist. restrs. and SS energy: 40.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1303.348864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.348864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.190295 (E_RNA) where: Base-Base interactions energy: -938.881 where: short stacking energy: -398.599 Base-Backbone interact. energy: 0.062 local terms energy: -415.371935 where: bonds (distance) C4'-P energy: -70.090 bonds (distance) P-C4' energy: -78.152 flat angles C4'-P-C4' energy: -90.883 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -126.456 Dist. restrs. and SS energy: 50.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1287.631683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.631683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.219534 (E_RNA) where: Base-Base interactions energy: -938.010 where: short stacking energy: -389.101 Base-Backbone interact. energy: -2.449 local terms energy: -387.759870 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -70.439 flat angles C4'-P-C4' energy: -77.270 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -129.089 Dist. restrs. and SS energy: 40.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1277.823139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.823139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.223352 (E_RNA) where: Base-Base interactions energy: -946.373 where: short stacking energy: -392.077 Base-Backbone interact. energy: -2.888 local terms energy: -380.961534 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -56.813 tors. eta vs tors. theta energy: -121.969 Dist. restrs. and SS energy: 52.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1242.856310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.856310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.574355 (E_RNA) where: Base-Base interactions energy: -915.846 where: short stacking energy: -372.595 Base-Backbone interact. energy: 0.724 local terms energy: -374.452389 where: bonds (distance) C4'-P energy: -67.999 bonds (distance) P-C4' energy: -67.249 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -119.163 Dist. restrs. and SS energy: 46.718 (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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1196.813696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.813696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.751985 (E_RNA) where: Base-Base interactions energy: -882.141 where: short stacking energy: -340.285 Base-Backbone interact. energy: 0.619 local terms energy: -357.230445 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 41.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1069.240744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.240744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.190698 (E_RNA) where: Base-Base interactions energy: -779.799 where: short stacking energy: -318.332 Base-Backbone interact. energy: -2.471 local terms energy: -322.920865 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -95.924 Dist. restrs. and SS energy: 35.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1101.223257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.223257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.221693 (E_RNA) where: Base-Base interactions energy: -812.905 where: short stacking energy: -327.925 Base-Backbone interact. energy: 0.060 local terms energy: -340.376849 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -97.672 Dist. restrs. and SS energy: 51.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1418.964557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.964557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.373720 (E_RNA) where: Base-Base interactions energy: -1029.430 where: short stacking energy: -419.428 Base-Backbone interact. energy: -3.123 local terms energy: -436.820031 where: bonds (distance) C4'-P energy: -80.102 bonds (distance) P-C4' energy: -85.390 flat angles C4'-P-C4' energy: -94.016 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -127.519 Dist. restrs. and SS energy: 50.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1392.655526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.655526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.954315 (E_RNA) where: Base-Base interactions energy: -1023.635 where: short stacking energy: -411.668 Base-Backbone interact. energy: -2.147 local terms energy: -422.172084 where: bonds (distance) C4'-P energy: -69.625 bonds (distance) P-C4' energy: -82.049 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -137.668 Dist. restrs. and SS energy: 55.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1360.575971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.575971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.317758 (E_RNA) where: Base-Base interactions energy: -993.001 where: short stacking energy: -402.935 Base-Backbone interact. energy: -2.107 local terms energy: -411.209977 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -75.378 flat angles C4'-P-C4' energy: -84.542 flat angles P-C4'-P energy: -54.355 tors. eta vs tors. theta energy: -129.611 Dist. restrs. and SS energy: 45.742 (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: 200 Temperature: 1.050000 Total energy: -1299.103994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.103994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.724951 (E_RNA) where: Base-Base interactions energy: -949.421 where: short stacking energy: -380.700 Base-Backbone interact. energy: -0.722 local terms energy: -386.582341 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -119.389 Dist. restrs. and SS energy: 37.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1293.590926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.590926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.723844 (E_RNA) where: Base-Base interactions energy: -918.443 where: short stacking energy: -366.256 Base-Backbone interact. energy: -1.752 local terms energy: -418.528979 where: bonds (distance) C4'-P energy: -77.660 bonds (distance) P-C4' energy: -72.664 flat angles C4'-P-C4' energy: -86.208 flat angles P-C4'-P energy: -63.554 tors. eta vs tors. theta energy: -118.444 Dist. restrs. and SS energy: 45.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1290.822809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.822809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.416915 (E_RNA) where: Base-Base interactions energy: -953.335 where: short stacking energy: -371.065 Base-Backbone interact. energy: -3.031 local terms energy: -378.050567 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -121.630 Dist. restrs. and SS energy: 43.594 (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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1220.066524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.066524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.658573 (E_RNA) where: Base-Base interactions energy: -891.633 where: short stacking energy: -368.234 Base-Backbone interact. energy: 2.391 local terms energy: -379.416545 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -72.695 flat angles C4'-P-C4' energy: -83.894 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -117.433 Dist. restrs. and SS energy: 48.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1225.176740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.176740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.737138 (E_RNA) where: Base-Base interactions energy: -908.962 where: short stacking energy: -357.734 Base-Backbone interact. energy: -1.212 local terms energy: -361.563274 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -78.980 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -114.405 Dist. restrs. and SS energy: 46.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1065.106825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.106825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.327849 (E_RNA) where: Base-Base interactions energy: -766.188 where: short stacking energy: -305.693 Base-Backbone interact. energy: -1.792 local terms energy: -344.348719 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -76.866 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -92.149 Dist. restrs. and SS energy: 47.221 (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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1073.704416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.704416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.263640 (E_RNA) where: Base-Base interactions energy: -808.658 where: short stacking energy: -334.059 Base-Backbone interact. energy: 5.375 local terms energy: -319.980707 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -77.593 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 49.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1423.450014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.450014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.738537 (E_RNA) where: Base-Base interactions energy: -1046.675 where: short stacking energy: -425.862 Base-Backbone interact. energy: -1.379 local terms energy: -423.685238 where: bonds (distance) C4'-P energy: -76.265 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -89.135 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -132.725 Dist. restrs. and SS energy: 48.289 (S_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: 201 Temperature: 0.950000 Total energy: -1411.073558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.073558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.007908 (E_RNA) where: Base-Base interactions energy: -1032.618 where: short stacking energy: -407.643 Base-Backbone interact. energy: -2.679 local terms energy: -422.711229 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -70.339 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -67.545 tors. eta vs tors. theta energy: -129.030 Dist. restrs. and SS energy: 46.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1379.720905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.720905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.712300 (E_RNA) where: Base-Base interactions energy: -996.073 where: short stacking energy: -421.639 Base-Backbone interact. energy: -1.124 local terms energy: -436.514893 where: bonds (distance) C4'-P energy: -79.274 bonds (distance) P-C4' energy: -67.351 flat angles C4'-P-C4' energy: -87.334 flat angles P-C4'-P energy: -67.223 tors. eta vs tors. theta energy: -135.333 Dist. restrs. and SS energy: 53.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1324.697789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.697789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.539281 (E_RNA) where: Base-Base interactions energy: -964.988 where: short stacking energy: -393.710 Base-Backbone interact. energy: -1.899 local terms energy: -408.651640 where: bonds (distance) C4'-P energy: -72.044 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -64.554 tors. eta vs tors. theta energy: -123.251 Dist. restrs. and SS energy: 50.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1266.235766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.235766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.185268 (E_RNA) where: Base-Base interactions energy: -915.052 where: short stacking energy: -378.145 Base-Backbone interact. energy: 2.838 local terms energy: -391.971698 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -77.149 flat angles C4'-P-C4' energy: -87.853 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -111.174 Dist. restrs. and SS energy: 37.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1279.565993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.565993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.008999 (E_RNA) where: Base-Base interactions energy: -927.210 where: short stacking energy: -382.288 Base-Backbone interact. energy: -3.081 local terms energy: -396.717306 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -80.993 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -125.378 Dist. restrs. and SS energy: 47.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1211.812337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.812337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.208839 (E_RNA) where: Base-Base interactions energy: -886.091 where: short stacking energy: -346.301 Base-Backbone interact. energy: -4.857 local terms energy: -369.261245 where: bonds (distance) C4'-P energy: -71.527 bonds (distance) P-C4' energy: -74.869 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -110.781 Dist. restrs. and SS energy: 48.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1216.694062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.694062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.176061 (E_RNA) where: Base-Base interactions energy: -871.288 where: short stacking energy: -336.126 Base-Backbone interact. energy: -1.055 local terms energy: -387.832597 where: bonds (distance) C4'-P energy: -76.891 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -107.225 Dist. restrs. and SS energy: 43.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1085.868173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.868173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.379420 (E_RNA) where: Base-Base interactions energy: -794.770 where: short stacking energy: -323.167 Base-Backbone interact. energy: 1.872 local terms energy: -329.480891 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -67.008 flat angles C4'-P-C4' energy: -76.129 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -100.688 Dist. restrs. and SS energy: 36.511 (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: 201 Temperature: 1.350000 Total energy: -1067.020925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.020925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.443733 (E_RNA) where: Base-Base interactions energy: -785.680 where: short stacking energy: -324.171 Base-Backbone interact. energy: -1.421 local terms energy: -325.342644 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: 45.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1424.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.374278 (E_RNA) where: Base-Base interactions energy: -1029.577 where: short stacking energy: -424.629 Base-Backbone interact. energy: -1.870 local terms energy: -443.928040 where: bonds (distance) C4'-P energy: -79.929 bonds (distance) P-C4' energy: -81.671 flat angles C4'-P-C4' energy: -89.382 flat angles P-C4'-P energy: -59.024 tors. eta vs tors. theta energy: -133.923 Dist. restrs. and SS energy: 50.897 (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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1400.800324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.800324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.716653 (E_RNA) where: Base-Base interactions energy: -1011.374 where: short stacking energy: -417.711 Base-Backbone interact. energy: -2.225 local terms energy: -432.117844 where: bonds (distance) C4'-P energy: -79.408 bonds (distance) P-C4' energy: -69.407 flat angles C4'-P-C4' energy: -90.257 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -129.677 Dist. restrs. and SS energy: 44.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1381.948022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.948022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.226216 (E_RNA) where: Base-Base interactions energy: -1007.184 where: short stacking energy: -407.875 Base-Backbone interact. energy: 1.246 local terms energy: -428.288001 where: bonds (distance) C4'-P energy: -72.170 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -66.430 tors. eta vs tors. theta energy: -128.905 Dist. restrs. and SS energy: 52.278 (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: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1309.627381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.627381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.785822 (E_RNA) where: Base-Base interactions energy: -955.609 where: short stacking energy: -384.577 Base-Backbone interact. energy: -0.399 local terms energy: -406.778240 where: bonds (distance) C4'-P energy: -69.303 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -119.980 Dist. restrs. and SS energy: 53.158 (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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1255.741152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.741152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.266955 (E_RNA) where: Base-Base interactions energy: -927.096 where: short stacking energy: -388.793 Base-Backbone interact. energy: -0.829 local terms energy: -375.342295 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -117.297 Dist. restrs. and SS energy: 47.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1273.374402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.374402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.740412 (E_RNA) where: Base-Base interactions energy: -941.235 where: short stacking energy: -378.158 Base-Backbone interact. energy: -0.005 local terms energy: -376.500126 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -120.523 Dist. restrs. and SS energy: 44.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1231.546296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.546296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.599785 (E_RNA) where: Base-Base interactions energy: -912.830 where: short stacking energy: -356.051 Base-Backbone interact. energy: -0.188 local terms energy: -366.581683 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -84.598 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -104.195 Dist. restrs. and SS energy: 48.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1167.324811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.324811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.847111 (E_RNA) where: Base-Base interactions energy: -842.240 where: short stacking energy: -349.888 Base-Backbone interact. energy: 1.936 local terms energy: -374.542886 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -103.222 Dist. restrs. and SS energy: 47.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1150.949240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.949240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.500153 (E_RNA) where: Base-Base interactions energy: -854.018 where: short stacking energy: -340.970 Base-Backbone interact. energy: -0.773 local terms energy: -346.709449 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -103.148 Dist. restrs. and SS energy: 50.551 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1051.935561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.935561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.899968 (E_RNA) where: Base-Base interactions energy: -803.834 where: short stacking energy: -334.261 Base-Backbone interact. energy: -2.443 local terms energy: -284.622826 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: 38.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1431.996778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.996778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.399254 (E_RNA) where: Base-Base interactions energy: -1044.589 where: short stacking energy: -424.884 Base-Backbone interact. energy: -1.461 local terms energy: -437.350022 where: bonds (distance) C4'-P energy: -78.908 bonds (distance) P-C4' energy: -74.548 flat angles C4'-P-C4' energy: -86.887 flat angles P-C4'-P energy: -66.679 tors. eta vs tors. theta energy: -130.328 Dist. restrs. and SS energy: 51.402 (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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1386.763935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.763935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.954671 (E_RNA) where: Base-Base interactions energy: -1001.719 where: short stacking energy: -403.257 Base-Backbone interact. energy: -1.344 local terms energy: -424.891441 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -85.154 flat angles P-C4'-P energy: -64.851 tors. eta vs tors. theta energy: -127.895 Dist. restrs. and SS energy: 41.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1371.462617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.462617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.394411 (E_RNA) where: Base-Base interactions energy: -986.121 where: short stacking energy: -389.526 Base-Backbone interact. energy: 0.526 local terms energy: -436.799240 where: bonds (distance) C4'-P energy: -75.171 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -88.928 flat angles P-C4'-P energy: -67.055 tors. eta vs tors. theta energy: -128.310 Dist. restrs. and SS energy: 50.932 (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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1333.411411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.411411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.900338 (E_RNA) where: Base-Base interactions energy: -965.142 where: short stacking energy: -412.524 Base-Backbone interact. energy: -1.078 local terms energy: -419.679978 where: bonds (distance) C4'-P energy: -72.599 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -81.925 flat angles P-C4'-P energy: -61.744 tors. eta vs tors. theta energy: -125.154 Dist. restrs. and SS energy: 52.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1254.256473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.256473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.092470 (E_RNA) where: Base-Base interactions energy: -905.940 where: short stacking energy: -383.779 Base-Backbone interact. energy: 0.482 local terms energy: -389.634618 where: bonds (distance) C4'-P energy: -76.315 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -83.151 flat angles P-C4'-P energy: -60.657 tors. eta vs tors. theta energy: -109.093 Dist. restrs. and SS energy: 40.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1245.893677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.893677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.715006 (E_RNA) where: Base-Base interactions energy: -897.866 where: short stacking energy: -384.060 Base-Backbone interact. energy: -3.164 local terms energy: -387.685133 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -55.669 tors. eta vs tors. theta energy: -118.324 Dist. restrs. and SS energy: 42.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1234.642649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.642649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.270940 (E_RNA) where: Base-Base interactions energy: -903.105 where: short stacking energy: -376.256 Base-Backbone interact. energy: -1.678 local terms energy: -384.487970 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -76.158 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -117.972 Dist. restrs. and SS energy: 54.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1208.098650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.098650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.481308 (E_RNA) where: Base-Base interactions energy: -901.693 where: short stacking energy: -380.644 Base-Backbone interact. energy: 3.111 local terms energy: -358.899268 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -53.879 tors. eta vs tors. theta energy: -114.507 Dist. restrs. and SS energy: 49.383 (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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1175.716518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.716518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.194223 (E_RNA) where: Base-Base interactions energy: -846.517 where: short stacking energy: -348.335 Base-Backbone interact. energy: 1.756 local terms energy: -371.432775 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -100.139 Dist. restrs. and SS energy: 40.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1045.418155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.418155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.821606 (E_RNA) where: Base-Base interactions energy: -759.086 where: short stacking energy: -307.765 Base-Backbone interact. energy: -0.525 local terms energy: -330.211262 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -81.426 Dist. restrs. and SS energy: 44.403 (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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1446.574599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.574599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.113571 (E_RNA) where: Base-Base interactions energy: -1055.974 where: short stacking energy: -435.755 Base-Backbone interact. energy: 0.272 local terms energy: -448.411788 where: bonds (distance) C4'-P energy: -77.600 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -93.666 flat angles P-C4'-P energy: -62.809 tors. eta vs tors. theta energy: -134.042 Dist. restrs. and SS energy: 57.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1406.113019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.113019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.249271 (E_RNA) where: Base-Base interactions energy: -1012.313 where: short stacking energy: -415.242 Base-Backbone interact. energy: -4.389 local terms energy: -432.547939 where: bonds (distance) C4'-P energy: -73.340 bonds (distance) P-C4' energy: -78.212 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -63.411 tors. eta vs tors. theta energy: -134.265 Dist. restrs. and SS energy: 43.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1368.124302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.124302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.275306 (E_RNA) where: Base-Base interactions energy: -986.220 where: short stacking energy: -420.041 Base-Backbone interact. energy: -0.688 local terms energy: -433.368077 where: bonds (distance) C4'-P energy: -73.240 bonds (distance) P-C4' energy: -73.123 flat angles C4'-P-C4' energy: -94.564 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -130.971 Dist. restrs. and SS energy: 52.151 (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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1317.393017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.393017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.945566 (E_RNA) where: Base-Base interactions energy: -981.845 where: short stacking energy: -390.220 Base-Backbone interact. energy: -3.977 local terms energy: -386.123971 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -70.416 flat angles C4'-P-C4' energy: -84.482 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -125.252 Dist. restrs. and SS energy: 54.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1291.135871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.135871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.378944 (E_RNA) where: Base-Base interactions energy: -933.174 where: short stacking energy: -384.283 Base-Backbone interact. energy: -2.696 local terms energy: -397.509090 where: bonds (distance) C4'-P energy: -63.746 bonds (distance) P-C4' energy: -79.610 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -119.575 Dist. restrs. and SS energy: 42.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1246.786247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.786247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.662267 (E_RNA) where: Base-Base interactions energy: -910.984 where: short stacking energy: -375.075 Base-Backbone interact. energy: -0.858 local terms energy: -384.820061 where: bonds (distance) C4'-P energy: -72.617 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -81.861 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -113.611 Dist. restrs. and SS energy: 49.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1207.493030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.493030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.871881 (E_RNA) where: Base-Base interactions energy: -869.188 where: short stacking energy: -361.340 Base-Backbone interact. energy: -2.212 local terms energy: -380.471925 where: bonds (distance) C4'-P energy: -72.572 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -74.741 flat angles P-C4'-P energy: -54.485 tors. eta vs tors. theta energy: -120.160 Dist. restrs. and SS energy: 44.379 (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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1189.525757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.525757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.495366 (E_RNA) where: Base-Base interactions energy: -882.433 where: short stacking energy: -358.867 Base-Backbone interact. energy: -0.938 local terms energy: -356.123612 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -110.424 Dist. restrs. and SS energy: 49.970 (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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1171.461349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.461349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.213075 (E_RNA) where: Base-Base interactions energy: -873.464 where: short stacking energy: -361.846 Base-Backbone interact. energy: -1.205 local terms energy: -343.544562 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -115.891 Dist. restrs. and SS energy: 46.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1049.761144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.761144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.358566 (E_RNA) where: Base-Base interactions energy: -776.612 where: short stacking energy: -313.637 Base-Backbone interact. energy: -1.166 local terms energy: -305.581116 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -96.215 Dist. restrs. and SS energy: 33.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1440.639260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.639260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.748626 (E_RNA) where: Base-Base interactions energy: -1064.640 where: short stacking energy: -447.833 Base-Backbone interact. energy: -2.685 local terms energy: -427.423791 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -76.089 flat angles C4'-P-C4' energy: -92.118 flat angles P-C4'-P energy: -65.207 tors. eta vs tors. theta energy: -133.989 Dist. restrs. and SS energy: 54.109 (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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1381.023453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.023453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.043944 (E_RNA) where: Base-Base interactions energy: -1019.288 where: short stacking energy: -409.041 Base-Backbone interact. energy: -1.614 local terms energy: -405.141929 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -84.956 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -123.269 Dist. restrs. and SS energy: 45.020 (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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1376.366308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.366308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.100362 (E_RNA) where: Base-Base interactions energy: -1003.447 where: short stacking energy: -420.334 Base-Backbone interact. energy: -2.465 local terms energy: -423.188537 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -87.388 flat angles P-C4'-P energy: -57.467 tors. eta vs tors. theta energy: -133.653 Dist. restrs. and SS energy: 52.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1333.047485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.047485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.393321 (E_RNA) where: Base-Base interactions energy: -976.867 where: short stacking energy: -397.741 Base-Backbone interact. energy: -1.686 local terms energy: -411.840463 where: bonds (distance) C4'-P energy: -71.868 bonds (distance) P-C4' energy: -75.936 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -64.755 tors. eta vs tors. theta energy: -120.151 Dist. restrs. and SS energy: 57.346 (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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1281.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.063622 (E_RNA) where: Base-Base interactions energy: -946.052 where: short stacking energy: -385.794 Base-Backbone interact. energy: -1.978 local terms energy: -380.033767 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -70.817 flat angles C4'-P-C4' energy: -77.177 flat angles P-C4'-P energy: -54.486 tors. eta vs tors. theta energy: -119.133 Dist. restrs. and SS energy: 46.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1240.986193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.986193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.616581 (E_RNA) where: Base-Base interactions energy: -904.462 where: short stacking energy: -370.848 Base-Backbone interact. energy: -1.177 local terms energy: -380.977674 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -78.018 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -117.034 Dist. restrs. and SS energy: 45.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1211.624457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.624457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.003806 (E_RNA) where: Base-Base interactions energy: -882.601 where: short stacking energy: -366.523 Base-Backbone interact. energy: -1.580 local terms energy: -365.822887 where: bonds (distance) C4'-P energy: -71.430 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -109.357 Dist. restrs. and SS energy: 38.379 (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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1190.002495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.002495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.419690 (E_RNA) where: Base-Base interactions energy: -871.355 where: short stacking energy: -350.613 Base-Backbone interact. energy: -2.230 local terms energy: -363.834486 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -113.458 Dist. restrs. and SS energy: 47.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1130.827781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.827781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.140742 (E_RNA) where: Base-Base interactions energy: -835.320 where: short stacking energy: -353.649 Base-Backbone interact. energy: -0.452 local terms energy: -334.368891 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -75.593 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -103.195 Dist. restrs. and SS energy: 39.313 (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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1058.570918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.570918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.367310 (E_RNA) where: Base-Base interactions energy: -758.437 where: short stacking energy: -310.791 Base-Backbone interact. energy: -1.070 local terms energy: -341.860058 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -77.770 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -93.758 Dist. restrs. and SS energy: 42.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1443.370086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.370086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.167827 (E_RNA) where: Base-Base interactions energy: -1065.758 where: short stacking energy: -425.128 Base-Backbone interact. energy: -2.855 local terms energy: -428.554853 where: bonds (distance) C4'-P energy: -71.979 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -95.585 flat angles P-C4'-P energy: -67.643 tors. eta vs tors. theta energy: -130.901 Dist. restrs. and SS energy: 53.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1383.119062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.119062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.457535 (E_RNA) where: Base-Base interactions energy: -998.956 where: short stacking energy: -417.188 Base-Backbone interact. energy: -1.644 local terms energy: -426.857077 where: bonds (distance) C4'-P energy: -81.743 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -84.683 flat angles P-C4'-P energy: -60.952 tors. eta vs tors. theta energy: -131.180 Dist. restrs. and SS energy: 44.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1374.829695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.829695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.197773 (E_RNA) where: Base-Base interactions energy: -988.183 where: short stacking energy: -408.866 Base-Backbone interact. energy: 0.065 local terms energy: -440.080001 where: bonds (distance) C4'-P energy: -73.756 bonds (distance) P-C4' energy: -81.668 flat angles C4'-P-C4' energy: -96.534 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -134.469 Dist. restrs. and SS energy: 53.368 (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: 206 Temperature: 1.050000 Total energy: -1331.671670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.671670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.515909 (E_RNA) where: Base-Base interactions energy: -994.792 where: short stacking energy: -402.004 Base-Backbone interact. energy: -2.068 local terms energy: -382.655642 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -73.737 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -116.064 Dist. restrs. and SS energy: 47.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1274.731070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.731070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.327261 (E_RNA) where: Base-Base interactions energy: -931.845 where: short stacking energy: -394.507 Base-Backbone interact. energy: -0.842 local terms energy: -388.640877 where: bonds (distance) C4'-P energy: -71.167 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -129.247 Dist. restrs. and SS energy: 46.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1249.145284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.145284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.782212 (E_RNA) where: Base-Base interactions energy: -924.616 where: short stacking energy: -373.172 Base-Backbone interact. energy: -1.987 local terms energy: -363.178796 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -84.673 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -103.635 Dist. restrs. and SS energy: 40.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1216.874736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.874736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.280509 (E_RNA) where: Base-Base interactions energy: -879.989 where: short stacking energy: -326.679 Base-Backbone interact. energy: -1.193 local terms energy: -368.098846 where: bonds (distance) C4'-P energy: -64.964 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -75.691 flat angles P-C4'-P energy: -52.205 tors. eta vs tors. theta energy: -110.633 Dist. restrs. and SS energy: 32.406 (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: 206 Temperature: 1.250000 Total energy: -1200.846411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.846411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.862387 (E_RNA) where: Base-Base interactions energy: -892.812 where: short stacking energy: -355.878 Base-Backbone interact. energy: 5.455 local terms energy: -367.505081 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -71.902 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -108.384 Dist. restrs. and SS energy: 54.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1106.176326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.176326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.924503 (E_RNA) where: Base-Base interactions energy: -809.507 where: short stacking energy: -326.017 Base-Backbone interact. energy: -1.072 local terms energy: -337.345558 where: bonds (distance) C4'-P energy: -70.387 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -107.116 Dist. restrs. and SS energy: 41.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1064.227937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.227937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.359697 (E_RNA) where: Base-Base interactions energy: -761.989 where: short stacking energy: -299.117 Base-Backbone interact. energy: 1.480 local terms energy: -338.850646 where: bonds (distance) C4'-P energy: -69.736 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -83.146 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 35.132 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1426.471228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.471228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.352587 (E_RNA) where: Base-Base interactions energy: -1036.851 where: short stacking energy: -433.211 Base-Backbone interact. energy: -2.316 local terms energy: -440.185735 where: bonds (distance) C4'-P energy: -69.844 bonds (distance) P-C4' energy: -78.003 flat angles C4'-P-C4' energy: -95.183 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -137.356 Dist. restrs. and SS energy: 52.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1390.387823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.387823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.227012 (E_RNA) where: Base-Base interactions energy: -1011.011 where: short stacking energy: -426.380 Base-Backbone interact. energy: -0.983 local terms energy: -426.233258 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -78.915 flat angles C4'-P-C4' energy: -83.868 flat angles P-C4'-P energy: -56.279 tors. eta vs tors. theta energy: -131.797 Dist. restrs. and SS energy: 47.839 (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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1362.285510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.285510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.280153 (E_RNA) where: Base-Base interactions energy: -1002.516 where: short stacking energy: -400.280 Base-Backbone interact. energy: -2.371 local terms energy: -404.393250 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -125.181 Dist. restrs. and SS energy: 46.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1338.004960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.004960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.915032 (E_RNA) where: Base-Base interactions energy: -991.111 where: short stacking energy: -396.300 Base-Backbone interact. energy: 2.824 local terms energy: -400.627225 where: bonds (distance) C4'-P energy: -81.684 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -115.269 Dist. restrs. and SS energy: 50.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1278.474354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.924880 (E_RNA) where: Base-Base interactions energy: -929.828 where: short stacking energy: -380.424 Base-Backbone interact. energy: -2.252 local terms energy: -392.844751 where: bonds (distance) C4'-P energy: -74.773 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -84.358 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -121.119 Dist. restrs. and SS energy: 46.451 (S_DIST_RNA) chem. 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: -1227.401985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.401985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.117848 (E_RNA) where: Base-Base interactions energy: -875.159 where: short stacking energy: -345.012 Base-Backbone interact. energy: -1.286 local terms energy: -392.673165 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -87.735 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -113.721 Dist. restrs. and SS energy: 41.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1202.064993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.064993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.363486 (E_RNA) where: Base-Base interactions energy: -882.567 where: short stacking energy: -352.292 Base-Backbone interact. energy: -3.325 local terms energy: -356.471227 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -79.208 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -103.396 Dist. restrs. and SS energy: 40.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1209.691306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.691306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.901441 (E_RNA) where: Base-Base interactions energy: -874.671 where: short stacking energy: -356.145 Base-Backbone interact. energy: -1.392 local terms energy: -382.838808 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -77.529 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -114.293 Dist. restrs. and SS energy: 49.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1125.618313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.618313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.239012 (E_RNA) where: Base-Base interactions energy: -833.960 where: short stacking energy: -325.814 Base-Backbone interact. energy: -0.134 local terms energy: -339.145125 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -98.254 Dist. restrs. and SS energy: 47.621 (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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1019.141922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.141922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.244918 (E_RNA) where: Base-Base interactions energy: -736.241 where: short stacking energy: -297.769 Base-Backbone interact. energy: 1.028 local terms energy: -319.032140 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -91.794 Dist. restrs. and SS energy: 35.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1442.771465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.771465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.813029 (E_RNA) where: Base-Base interactions energy: -1065.642 where: short stacking energy: -436.844 Base-Backbone interact. energy: 0.073 local terms energy: -436.244401 where: bonds (distance) C4'-P energy: -83.833 bonds (distance) P-C4' energy: -74.616 flat angles C4'-P-C4' energy: -89.555 flat angles P-C4'-P energy: -54.978 tors. eta vs tors. theta energy: -133.261 Dist. restrs. and SS energy: 59.042 (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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1409.922121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.922121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.319157 (E_RNA) where: Base-Base interactions energy: -1017.446 where: short stacking energy: -433.621 Base-Backbone interact. energy: -0.393 local terms energy: -448.480814 where: bonds (distance) C4'-P energy: -82.816 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -85.424 flat angles P-C4'-P energy: -71.833 tors. eta vs tors. theta energy: -133.055 Dist. restrs. and SS energy: 56.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1369.639469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.639469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.612259 (E_RNA) where: Base-Base interactions energy: -1001.138 where: short stacking energy: -410.186 Base-Backbone interact. energy: -1.104 local terms energy: -416.370307 where: bonds (distance) C4'-P energy: -72.306 bonds (distance) P-C4' energy: -72.326 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -134.796 Dist. restrs. and SS energy: 48.973 (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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1339.030440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.030440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.865652 (E_RNA) where: Base-Base interactions energy: -990.352 where: short stacking energy: -390.709 Base-Backbone interact. energy: -2.965 local terms energy: -401.548590 where: bonds (distance) C4'-P energy: -78.120 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -56.295 tors. eta vs tors. theta energy: -125.434 Dist. restrs. and SS energy: 55.835 (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: 208 Temperature: 1.100000 Total energy: -1270.434440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.434440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.981115 (E_RNA) where: Base-Base interactions energy: -929.964 where: short stacking energy: -376.919 Base-Backbone interact. energy: -0.334 local terms energy: -383.683918 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -91.568 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -116.141 Dist. restrs. and SS energy: 43.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1274.373062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.373062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.405077 (E_RNA) where: Base-Base interactions energy: -952.224 where: short stacking energy: -383.574 Base-Backbone interact. energy: 3.852 local terms energy: -373.032936 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -70.639 flat angles C4'-P-C4' energy: -86.788 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -120.393 Dist. restrs. and SS energy: 47.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1225.124787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.124787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.510122 (E_RNA) where: Base-Base interactions energy: -860.136 where: short stacking energy: -350.296 Base-Backbone interact. energy: -1.864 local terms energy: -396.510712 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -72.413 flat angles C4'-P-C4' energy: -77.059 flat angles P-C4'-P energy: -60.332 tors. eta vs tors. theta energy: -121.013 Dist. restrs. and SS energy: 33.385 (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: 208 Temperature: 1.250000 Total energy: -1198.209239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.209239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.530712 (E_RNA) where: Base-Base interactions energy: -873.809 where: short stacking energy: -354.164 Base-Backbone interact. energy: 0.192 local terms energy: -380.914037 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -109.232 Dist. restrs. and SS energy: 56.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1132.801466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.801466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.360464 (E_RNA) where: Base-Base interactions energy: -831.244 where: short stacking energy: -332.107 Base-Backbone interact. energy: 2.391 local terms energy: -350.507359 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -71.680 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -102.243 Dist. restrs. and SS energy: 46.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1053.718814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.718814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.815734 (E_RNA) where: Base-Base interactions energy: -779.348 where: short stacking energy: -320.397 Base-Backbone interact. energy: -0.137 local terms energy: -315.331327 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -82.826 Dist. restrs. and SS energy: 41.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1426.555659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.555659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.547818 (E_RNA) where: Base-Base interactions energy: -1027.624 where: short stacking energy: -425.729 Base-Backbone interact. energy: -2.247 local terms energy: -451.677428 where: bonds (distance) C4'-P energy: -81.093 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -90.288 flat angles P-C4'-P energy: -69.127 tors. eta vs tors. theta energy: -134.954 Dist. restrs. and SS energy: 54.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1407.071947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.071947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.995322 (E_RNA) where: Base-Base interactions energy: -1011.572 where: short stacking energy: -440.976 Base-Backbone interact. energy: 0.143 local terms energy: -448.566100 where: bonds (distance) C4'-P energy: -80.996 bonds (distance) P-C4' energy: -79.480 flat angles C4'-P-C4' energy: -91.934 flat angles P-C4'-P energy: -63.561 tors. eta vs tors. theta energy: -132.595 Dist. restrs. and SS energy: 52.923 (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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1366.383332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.383332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.594883 (E_RNA) where: Base-Base interactions energy: -985.382 where: short stacking energy: -399.843 Base-Backbone interact. energy: -0.631 local terms energy: -424.582453 where: bonds (distance) C4'-P energy: -80.267 bonds (distance) P-C4' energy: -72.175 flat angles C4'-P-C4' energy: -86.607 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -128.817 Dist. restrs. and SS energy: 44.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1344.883839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.883839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.954957 (E_RNA) where: Base-Base interactions energy: -974.542 where: short stacking energy: -374.874 Base-Backbone interact. energy: -1.017 local terms energy: -421.395943 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -72.288 flat angles C4'-P-C4' energy: -81.554 flat angles P-C4'-P energy: -68.115 tors. eta vs tors. theta energy: -124.611 Dist. restrs. and SS energy: 52.071 (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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1289.265422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.265422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.693668 (E_RNA) where: Base-Base interactions energy: -938.401 where: short stacking energy: -398.849 Base-Backbone interact. energy: -1.096 local terms energy: -388.196376 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -85.559 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -113.184 Dist. restrs. and SS energy: 38.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1236.980642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.980642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.516420 (E_RNA) where: Base-Base interactions energy: -916.131 where: short stacking energy: -372.050 Base-Backbone interact. energy: 3.004 local terms energy: -375.389722 where: bonds (distance) C4'-P energy: -66.664 bonds (distance) P-C4' energy: -65.966 flat angles C4'-P-C4' energy: -86.225 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -105.897 Dist. restrs. and SS energy: 51.536 (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: 209 Temperature: 1.200000 Total energy: -1241.700257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.700257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.176930 (E_RNA) where: Base-Base interactions energy: -911.296 where: short stacking energy: -376.673 Base-Backbone interact. energy: -0.974 local terms energy: -364.906602 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -116.126 Dist. restrs. and SS energy: 35.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1113.910828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.910828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.787880 (E_RNA) where: Base-Base interactions energy: -813.729 where: short stacking energy: -325.860 Base-Backbone interact. energy: -1.190 local terms energy: -337.868998 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -89.987 Dist. restrs. and SS energy: 38.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1125.869647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.869647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.038828 (E_RNA) where: Base-Base interactions energy: -840.591 where: short stacking energy: -346.710 Base-Backbone interact. energy: -2.177 local terms energy: -329.271148 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -99.106 Dist. restrs. and SS energy: 46.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1100.450986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.450986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.673802 (E_RNA) where: Base-Base interactions energy: -800.375 where: short stacking energy: -312.157 Base-Backbone interact. energy: 0.150 local terms energy: -342.448424 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -71.587 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -102.903 Dist. restrs. and SS energy: 42.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1443.534172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.534172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.629676 (E_RNA) where: Base-Base interactions energy: -1065.986 where: short stacking energy: -424.744 Base-Backbone interact. energy: -2.734 local terms energy: -431.909209 where: bonds (distance) C4'-P energy: -77.883 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -58.808 tors. eta vs tors. theta energy: -131.397 Dist. restrs. and SS energy: 57.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1385.707883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.707883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.321897 (E_RNA) where: Base-Base interactions energy: -1014.582 where: short stacking energy: -428.719 Base-Backbone interact. energy: 0.718 local terms energy: -426.458034 where: bonds (distance) C4'-P energy: -76.219 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -94.741 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -129.254 Dist. restrs. and SS energy: 54.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1367.508114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.508114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.080899 (E_RNA) where: Base-Base interactions energy: -1002.867 where: short stacking energy: -398.155 Base-Backbone interact. energy: -4.838 local terms energy: -409.375792 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -92.407 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -119.234 Dist. restrs. and SS energy: 49.573 (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: 210 Temperature: 1.050000 Total energy: -1329.964383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.964383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.588597 (E_RNA) where: Base-Base interactions energy: -988.013 where: short stacking energy: -387.341 Base-Backbone interact. energy: -0.755 local terms energy: -388.820781 where: bonds (distance) C4'-P energy: -63.976 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -125.055 Dist. restrs. and SS energy: 47.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1309.201588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.201588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.031119 (E_RNA) where: Base-Base interactions energy: -952.275 where: short stacking energy: -381.302 Base-Backbone interact. energy: -1.508 local terms energy: -405.247377 where: bonds (distance) C4'-P energy: -69.223 bonds (distance) P-C4' energy: -71.803 flat angles C4'-P-C4' energy: -85.482 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -120.699 Dist. restrs. and SS energy: 49.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1217.018226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.018226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.523735 (E_RNA) where: Base-Base interactions energy: -915.639 where: short stacking energy: -371.828 Base-Backbone interact. energy: -1.675 local terms energy: -347.209731 where: bonds (distance) C4'-P energy: -67.983 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -104.223 Dist. restrs. and SS energy: 47.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1147.630770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.630770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.208065 (E_RNA) where: Base-Base interactions energy: -854.506 where: short stacking energy: -343.083 Base-Backbone interact. energy: 3.388 local terms energy: -341.090441 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -68.159 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -91.951 Dist. restrs. and SS energy: 44.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1193.353728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.353728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.132949 (E_RNA) where: Base-Base interactions energy: -882.059 where: short stacking energy: -370.181 Base-Backbone interact. energy: -1.074 local terms energy: -349.000393 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -120.024 Dist. restrs. and SS energy: 38.779 (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: 210 Temperature: 1.300000 Total energy: -1150.919647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.919647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.939734 (E_RNA) where: Base-Base interactions energy: -840.914 where: short stacking energy: -351.693 Base-Backbone interact. energy: -2.032 local terms energy: -356.993920 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -81.989 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -107.482 Dist. restrs. and SS energy: 49.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1034.629242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.629242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.150248 (E_RNA) where: Base-Base interactions energy: -748.022 where: short stacking energy: -293.928 Base-Backbone interact. energy: -1.323 local terms energy: -320.805642 where: bonds (distance) C4'-P energy: -60.905 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -45.728 tors. eta vs tors. theta energy: -95.833 Dist. restrs. and SS energy: 35.521 (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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1430.703612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.703612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.619895 (E_RNA) where: Base-Base interactions energy: -1038.216 where: short stacking energy: -420.178 Base-Backbone interact. energy: -0.000 local terms energy: -439.403695 where: bonds (distance) C4'-P energy: -83.503 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -88.661 flat angles P-C4'-P energy: -66.553 tors. eta vs tors. theta energy: -129.588 Dist. restrs. and SS energy: 46.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1409.499630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.499630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.997134 (E_RNA) where: Base-Base interactions energy: -1039.626 where: short stacking energy: -420.493 Base-Backbone interact. energy: -0.178 local terms energy: -424.193792 where: bonds (distance) C4'-P energy: -80.560 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -81.849 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -130.254 Dist. restrs. and SS energy: 54.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1372.182418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.182418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.616826 (E_RNA) where: Base-Base interactions energy: -1006.968 where: short stacking energy: -419.421 Base-Backbone interact. energy: -2.042 local terms energy: -420.606636 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -77.310 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -63.530 tors. eta vs tors. theta energy: -132.821 Dist. restrs. and SS energy: 57.434 (S_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: 211 Temperature: 1.050000 Total energy: -1329.937864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.937864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.265056 (E_RNA) where: Base-Base interactions energy: -984.452 where: short stacking energy: -419.386 Base-Backbone interact. energy: 0.003 local terms energy: -397.816140 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -79.663 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -127.198 Dist. restrs. and SS energy: 52.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1299.779664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.779664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.948646 (E_RNA) where: Base-Base interactions energy: -953.865 where: short stacking energy: -380.441 Base-Backbone interact. energy: 0.656 local terms energy: -394.739155 where: bonds (distance) C4'-P energy: -72.472 bonds (distance) P-C4' energy: -76.820 flat angles C4'-P-C4' energy: -80.618 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -117.372 Dist. restrs. and SS energy: 48.169 (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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1243.175578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.175578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.684807 (E_RNA) where: Base-Base interactions energy: -913.057 where: short stacking energy: -388.188 Base-Backbone interact. energy: -1.461 local terms energy: -378.166425 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -115.740 Dist. restrs. and SS energy: 49.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1149.882068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.882068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.079199 (E_RNA) where: Base-Base interactions energy: -838.248 where: short stacking energy: -332.907 Base-Backbone interact. energy: 0.646 local terms energy: -356.477617 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -80.845 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -96.832 Dist. restrs. and SS energy: 44.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1175.311659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.311659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.122378 (E_RNA) where: Base-Base interactions energy: -838.237 where: short stacking energy: -344.028 Base-Backbone interact. energy: -0.856 local terms energy: -377.029898 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -61.209 tors. eta vs tors. theta energy: -112.087 Dist. restrs. and SS energy: 40.811 (S_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: 211 Temperature: 1.300000 Total energy: -1149.498290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.498290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.922968 (E_RNA) where: Base-Base interactions energy: -844.960 where: short stacking energy: -333.948 Base-Backbone interact. energy: 1.372 local terms energy: -336.334333 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -103.501 Dist. restrs. and SS energy: 30.425 (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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1110.334288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.334288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.663856 (E_RNA) where: Base-Base interactions energy: -811.865 where: short stacking energy: -325.248 Base-Backbone interact. energy: 0.052 local terms energy: -346.850726 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -102.460 Dist. restrs. and SS energy: 48.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1415.660359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.660359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.901039 (E_RNA) where: Base-Base interactions energy: -1025.873 where: short stacking energy: -411.509 Base-Backbone interact. energy: -2.941 local terms energy: -443.086634 where: bonds (distance) C4'-P energy: -78.818 bonds (distance) P-C4' energy: -82.612 flat angles C4'-P-C4' energy: -96.498 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -126.484 Dist. restrs. and SS energy: 56.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1385.053239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.053239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.712107 (E_RNA) where: Base-Base interactions energy: -1006.374 where: short stacking energy: -402.746 Base-Backbone interact. energy: -1.294 local terms energy: -424.044103 where: bonds (distance) C4'-P energy: -79.983 bonds (distance) P-C4' energy: -73.738 flat angles C4'-P-C4' energy: -86.656 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -127.163 Dist. restrs. and SS energy: 46.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1391.719575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.719575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.973486 (E_RNA) where: Base-Base interactions energy: -1021.112 where: short stacking energy: -424.962 Base-Backbone interact. energy: -3.949 local terms energy: -411.911793 where: bonds (distance) C4'-P energy: -79.449 bonds (distance) P-C4' energy: -69.919 flat angles C4'-P-C4' energy: -85.245 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -128.045 Dist. restrs. and SS energy: 45.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1343.039175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.039175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.701465 (E_RNA) where: Base-Base interactions energy: -981.850 where: short stacking energy: -399.960 Base-Backbone interact. energy: -0.904 local terms energy: -414.947787 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -87.575 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -127.639 Dist. restrs. and SS energy: 54.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1294.149299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.149299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.778612 (E_RNA) where: Base-Base interactions energy: -943.289 where: short stacking energy: -387.956 Base-Backbone interact. energy: -1.176 local terms energy: -392.313934 where: bonds (distance) C4'-P energy: -80.077 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -84.668 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -113.895 Dist. restrs. and SS energy: 42.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1270.509085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.509085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.046925 (E_RNA) where: Base-Base interactions energy: -920.965 where: short stacking energy: -369.529 Base-Backbone interact. energy: -2.864 local terms energy: -397.217704 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -78.446 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -54.773 tors. eta vs tors. theta energy: -120.096 Dist. restrs. and SS energy: 50.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1148.911140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.911140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.872482 (E_RNA) where: Base-Base interactions energy: -840.803 where: short stacking energy: -346.415 Base-Backbone interact. energy: -2.487 local terms energy: -342.583291 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -101.475 Dist. restrs. and SS energy: 36.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1139.265586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.265586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.431699 (E_RNA) where: Base-Base interactions energy: -857.642 where: short stacking energy: -369.172 Base-Backbone interact. energy: -0.993 local terms energy: -331.796778 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -75.274 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -113.904 Dist. restrs. and SS energy: 51.166 (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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1119.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.440445 (E_RNA) where: Base-Base interactions energy: -810.142 where: short stacking energy: -310.056 Base-Backbone interact. energy: -0.589 local terms energy: -343.709837 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -59.040 tors. eta vs tors. theta energy: -91.157 Dist. restrs. and SS energy: 34.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1090.634269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.634269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.305251 (E_RNA) where: Base-Base interactions energy: -797.694 where: short stacking energy: -318.557 Base-Backbone interact. energy: -0.564 local terms energy: -341.047245 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -82.996 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -109.134 Dist. restrs. and SS energy: 48.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1423.573336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.573336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.878666 (E_RNA) where: Base-Base interactions energy: -1030.276 where: short stacking energy: -415.463 Base-Backbone interact. energy: -2.283 local terms energy: -446.318798 where: bonds (distance) C4'-P energy: -78.065 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -71.002 tors. eta vs tors. theta energy: -131.594 Dist. restrs. and SS energy: 55.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1383.328309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.328309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.947832 (E_RNA) where: Base-Base interactions energy: -1004.701 where: short stacking energy: -419.531 Base-Backbone interact. energy: -3.419 local terms energy: -426.828078 where: bonds (distance) C4'-P energy: -72.904 bonds (distance) P-C4' energy: -77.191 flat angles C4'-P-C4' energy: -89.428 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -132.762 Dist. restrs. and SS energy: 51.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1374.731283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.731283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.265574 (E_RNA) where: Base-Base interactions energy: -1006.185 where: short stacking energy: -395.642 Base-Backbone interact. energy: -4.046 local terms energy: -413.034325 where: bonds (distance) C4'-P energy: -80.089 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -81.112 flat angles P-C4'-P energy: -54.192 tors. eta vs tors. theta energy: -123.902 Dist. restrs. and SS energy: 48.534 (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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1323.528979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.528979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.136525 (E_RNA) where: Base-Base interactions energy: -975.209 where: short stacking energy: -401.045 Base-Backbone interact. energy: -1.782 local terms energy: -399.145399 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -74.546 flat angles P-C4'-P energy: -63.670 tors. eta vs tors. theta energy: -120.957 Dist. restrs. and SS energy: 52.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1301.999762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.999762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.725080 (E_RNA) where: Base-Base interactions energy: -945.460 where: short stacking energy: -389.860 Base-Backbone interact. energy: 1.283 local terms energy: -409.547801 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -74.616 flat angles C4'-P-C4' energy: -80.415 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -126.849 Dist. restrs. and SS energy: 51.725 (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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1196.538845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.538845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.277116 (E_RNA) where: Base-Base interactions energy: -870.878 where: short stacking energy: -350.512 Base-Backbone interact. energy: -3.252 local terms energy: -364.147326 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -107.638 Dist. restrs. and SS energy: 41.738 (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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1229.602659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.602659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.759995 (E_RNA) where: Base-Base interactions energy: -900.197 where: short stacking energy: -375.859 Base-Backbone interact. energy: -1.053 local terms energy: -371.509863 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -86.971 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -117.610 Dist. restrs. and SS energy: 43.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1181.928341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.928341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.738215 (E_RNA) where: Base-Base interactions energy: -867.245 where: short stacking energy: -363.282 Base-Backbone interact. energy: -2.962 local terms energy: -359.531555 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -112.871 Dist. restrs. and SS energy: 47.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1124.840739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.840739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.119565 (E_RNA) where: Base-Base interactions energy: -829.726 where: short stacking energy: -339.826 Base-Backbone interact. energy: 0.726 local terms energy: -329.118665 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -108.709 Dist. restrs. and SS energy: 33.279 (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: 213 Temperature: 1.350000 Total energy: -1081.607079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.607079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.828293 (E_RNA) where: Base-Base interactions energy: -808.121 where: short stacking energy: -332.148 Base-Backbone interact. energy: -0.088 local terms energy: -321.619970 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -98.930 Dist. restrs. and SS energy: 48.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1430.753189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.753189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.932494 (E_RNA) where: Base-Base interactions energy: -1037.735 where: short stacking energy: -431.230 Base-Backbone interact. energy: 1.252 local terms energy: -449.449401 where: bonds (distance) C4'-P energy: -84.419 bonds (distance) P-C4' energy: -77.608 flat angles C4'-P-C4' energy: -94.997 flat angles P-C4'-P energy: -62.140 tors. eta vs tors. theta energy: -130.285 Dist. restrs. and SS energy: 55.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1404.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.185327 (E_RNA) where: Base-Base interactions energy: -1027.637 where: short stacking energy: -406.524 Base-Backbone interact. energy: -2.138 local terms energy: -423.410395 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -80.381 flat angles C4'-P-C4' energy: -88.306 flat angles P-C4'-P energy: -64.593 tors. eta vs tors. theta energy: -128.254 Dist. restrs. and SS energy: 48.826 (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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1361.487751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.487751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.792604 (E_RNA) where: Base-Base interactions energy: -987.304 where: short stacking energy: -410.557 Base-Backbone interact. energy: -0.813 local terms energy: -419.676178 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -80.490 flat angles C4'-P-C4' energy: -80.521 flat angles P-C4'-P energy: -57.752 tors. eta vs tors. theta energy: -131.279 Dist. restrs. and SS energy: 46.305 (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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1347.973098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.973098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.355541 (E_RNA) where: Base-Base interactions energy: -986.174 where: short stacking energy: -407.322 Base-Backbone interact. energy: -1.319 local terms energy: -410.862692 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -85.531 flat angles P-C4'-P energy: -55.128 tors. eta vs tors. theta energy: -129.319 Dist. restrs. and SS energy: 50.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1301.470159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.470159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.056182 (E_RNA) where: Base-Base interactions energy: -948.310 where: short stacking energy: -403.123 Base-Backbone interact. energy: 7.610 local terms energy: -406.355578 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -80.131 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -120.572 Dist. restrs. and SS energy: 45.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1203.927094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.927094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.468913 (E_RNA) where: Base-Base interactions energy: -870.900 where: short stacking energy: -367.245 Base-Backbone interact. energy: -0.319 local terms energy: -379.250736 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -70.909 flat angles C4'-P-C4' energy: -73.401 flat angles P-C4'-P energy: -50.107 tors. eta vs tors. theta energy: -112.906 Dist. restrs. and SS energy: 46.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1235.784617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.784617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.844638 (E_RNA) where: Base-Base interactions energy: -921.722 where: short stacking energy: -369.481 Base-Backbone interact. energy: -1.223 local terms energy: -365.899140 where: bonds (distance) C4'-P energy: -63.262 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -83.815 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -117.848 Dist. restrs. and SS energy: 53.060 (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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1219.420185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.420185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.088677 (E_RNA) where: Base-Base interactions energy: -910.852 where: short stacking energy: -375.181 Base-Backbone interact. energy: -1.328 local terms energy: -351.908313 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -101.221 Dist. restrs. and SS energy: 44.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1098.430789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.430789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.477943 (E_RNA) where: Base-Base interactions energy: -817.088 where: short stacking energy: -326.852 Base-Backbone interact. energy: -1.598 local terms energy: -323.791990 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -100.453 Dist. restrs. and SS energy: 44.047 (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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1104.889738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.889738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.249049 (E_RNA) where: Base-Base interactions energy: -800.983 where: short stacking energy: -335.470 Base-Backbone interact. energy: 1.335 local terms energy: -339.601403 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -96.555 Dist. restrs. and SS energy: 34.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1417.248407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.248407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.088506 (E_RNA) where: Base-Base interactions energy: -1028.268 where: short stacking energy: -428.065 Base-Backbone interact. energy: -1.683 local terms energy: -437.137442 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -83.644 flat angles C4'-P-C4' energy: -87.746 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -125.402 Dist. restrs. and SS energy: 49.840 (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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1375.303302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.303302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.966125 (E_RNA) where: Base-Base interactions energy: -1016.431 where: short stacking energy: -426.334 Base-Backbone interact. energy: -2.673 local terms energy: -404.862794 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -126.613 Dist. restrs. and SS energy: 48.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1379.053645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.053645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.756563 (E_RNA) where: Base-Base interactions energy: -1018.110 where: short stacking energy: -421.120 Base-Backbone interact. energy: -2.169 local terms energy: -413.477505 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -90.657 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -129.237 Dist. restrs. and SS energy: 54.703 (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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1331.742045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.654435 (E_RNA) where: Base-Base interactions energy: -977.094 where: short stacking energy: -405.954 Base-Backbone interact. energy: -1.031 local terms energy: -402.529126 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -72.158 flat angles C4'-P-C4' energy: -76.334 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -125.613 Dist. restrs. and SS energy: 48.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1354.856352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.856352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.403930 (E_RNA) where: Base-Base interactions energy: -976.863 where: short stacking energy: -413.742 Base-Backbone interact. energy: -2.851 local terms energy: -421.689287 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -92.563 flat angles P-C4'-P energy: -66.719 tors. eta vs tors. theta energy: -131.179 Dist. restrs. and SS energy: 46.548 (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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1266.812743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.812743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.460716 (E_RNA) where: Base-Base interactions energy: -920.204 where: short stacking energy: -381.445 Base-Backbone interact. energy: -0.040 local terms energy: -392.216688 where: bonds (distance) C4'-P energy: -73.128 bonds (distance) P-C4' energy: -60.181 flat angles C4'-P-C4' energy: -82.061 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -124.597 Dist. restrs. and SS energy: 45.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1175.055124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.455182 (E_RNA) where: Base-Base interactions energy: -855.381 where: short stacking energy: -342.583 Base-Backbone interact. energy: 0.091 local terms energy: -365.165486 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -83.407 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -107.002 Dist. restrs. and SS energy: 45.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1150.570830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.570830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.579155 (E_RNA) where: Base-Base interactions energy: -848.582 where: short stacking energy: -355.083 Base-Backbone interact. energy: 0.904 local terms energy: -345.901549 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -107.890 Dist. restrs. and SS energy: 43.008 (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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1151.348615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.348615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.732197 (E_RNA) where: Base-Base interactions energy: -855.454 where: short stacking energy: -355.492 Base-Backbone interact. energy: -1.306 local terms energy: -343.972317 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -107.533 Dist. restrs. and SS energy: 49.384 (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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1128.809045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.809045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.294318 (E_RNA) where: Base-Base interactions energy: -829.702 where: short stacking energy: -311.739 Base-Backbone interact. energy: -2.017 local terms energy: -340.574965 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -71.012 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 43.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1431.445780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.445780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.963504 (E_RNA) where: Base-Base interactions energy: -1042.585 where: short stacking energy: -428.984 Base-Backbone interact. energy: -0.691 local terms energy: -437.687425 where: bonds (distance) C4'-P energy: -80.316 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -131.011 Dist. restrs. and SS energy: 49.518 (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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1363.428896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.428896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.947462 (E_RNA) where: Base-Base interactions energy: -970.644 where: short stacking energy: -405.480 Base-Backbone interact. energy: -2.664 local terms energy: -443.640037 where: bonds (distance) C4'-P energy: -82.952 bonds (distance) P-C4' energy: -74.527 flat angles C4'-P-C4' energy: -89.601 flat angles P-C4'-P energy: -65.947 tors. eta vs tors. theta energy: -130.614 Dist. restrs. and SS energy: 53.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1376.476326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.476326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.073269 (E_RNA) where: Base-Base interactions energy: -1018.966 where: short stacking energy: -411.360 Base-Backbone interact. energy: -2.852 local terms energy: -413.255477 where: bonds (distance) C4'-P energy: -74.740 bonds (distance) P-C4' energy: -79.810 flat angles C4'-P-C4' energy: -82.299 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -118.119 Dist. restrs. and SS energy: 58.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1331.708398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.708398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.012705 (E_RNA) where: Base-Base interactions energy: -979.646 where: short stacking energy: -391.919 Base-Backbone interact. energy: -1.278 local terms energy: -402.088704 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -86.069 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -127.481 Dist. restrs. and SS energy: 51.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1287.009627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.009627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.576621 (E_RNA) where: Base-Base interactions energy: -947.073 where: short stacking energy: -387.338 Base-Backbone interact. energy: -0.403 local terms energy: -387.099995 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -122.695 Dist. restrs. and SS energy: 47.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1224.645679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.645679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.004187 (E_RNA) where: Base-Base interactions energy: -889.270 where: short stacking energy: -377.741 Base-Backbone interact. energy: -1.418 local terms energy: -377.316264 where: bonds (distance) C4'-P energy: -73.808 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -81.608 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -111.914 Dist. restrs. and SS energy: 43.359 (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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1178.338334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.338334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.315730 (E_RNA) where: Base-Base interactions energy: -861.020 where: short stacking energy: -339.368 Base-Backbone interact. energy: -1.969 local terms energy: -360.326329 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -78.799 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -96.562 Dist. restrs. and SS energy: 44.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1164.673927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.673927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.806130 (E_RNA) where: Base-Base interactions energy: -838.813 where: short stacking energy: -350.684 Base-Backbone interact. energy: -0.897 local terms energy: -369.096184 where: bonds (distance) C4'-P energy: -71.447 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -70.531 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -110.744 Dist. restrs. and SS energy: 44.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1161.638291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.638291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.954628 (E_RNA) where: Base-Base interactions energy: -856.908 where: short stacking energy: -346.160 Base-Backbone interact. energy: -1.390 local terms energy: -348.656507 where: bonds (distance) C4'-P energy: -69.511 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -113.665 Dist. restrs. and SS energy: 45.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1111.723082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.723082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.905304 (E_RNA) where: Base-Base interactions energy: -828.252 where: short stacking energy: -322.422 Base-Backbone interact. energy: 0.855 local terms energy: -332.508376 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -99.929 Dist. restrs. and SS energy: 48.182 (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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1429.740071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.740071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.822435 (E_RNA) where: Base-Base interactions energy: -1028.613 where: short stacking energy: -420.448 Base-Backbone interact. energy: -2.427 local terms energy: -446.782263 where: bonds (distance) C4'-P energy: -80.233 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -93.620 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -132.421 Dist. restrs. and SS energy: 48.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1403.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.525138 (E_RNA) where: Base-Base interactions energy: -1027.208 where: short stacking energy: -420.239 Base-Backbone interact. energy: 0.422 local terms energy: -428.738683 where: bonds (distance) C4'-P energy: -78.002 bonds (distance) P-C4' energy: -74.152 flat angles C4'-P-C4' energy: -96.426 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -123.715 Dist. restrs. and SS energy: 52.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1349.314362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.314362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.423867 (E_RNA) where: Base-Base interactions energy: -977.594 where: short stacking energy: -410.624 Base-Backbone interact. energy: -1.845 local terms energy: -417.984989 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -79.126 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -128.628 Dist. restrs. and SS energy: 48.110 (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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1349.269726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.269726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.881902 (E_RNA) where: Base-Base interactions energy: -981.649 where: short stacking energy: -398.580 Base-Backbone interact. energy: -2.074 local terms energy: -418.158370 where: bonds (distance) C4'-P energy: -76.864 bonds (distance) P-C4' energy: -73.510 flat angles C4'-P-C4' energy: -87.455 flat angles P-C4'-P energy: -60.518 tors. eta vs tors. theta energy: -119.812 Dist. restrs. and SS energy: 52.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1295.722357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.722357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.808742 (E_RNA) where: Base-Base interactions energy: -935.366 where: short stacking energy: -372.710 Base-Backbone interact. energy: -2.280 local terms energy: -402.162955 where: bonds (distance) C4'-P energy: -69.350 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -62.647 tors. eta vs tors. theta energy: -124.380 Dist. restrs. and SS energy: 44.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1274.916547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.916547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.519526 (E_RNA) where: Base-Base interactions energy: -929.935 where: short stacking energy: -385.851 Base-Backbone interact. energy: -2.345 local terms energy: -386.239792 where: bonds (distance) C4'-P energy: -68.627 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -76.773 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -118.733 Dist. restrs. and SS energy: 43.603 (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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1158.456888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.456888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.499692 (E_RNA) where: Base-Base interactions energy: -871.414 where: short stacking energy: -359.817 Base-Backbone interact. energy: 2.337 local terms energy: -328.422160 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -102.976 Dist. restrs. and SS energy: 39.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1119.115768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.115768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.502965 (E_RNA) where: Base-Base interactions energy: -796.460 where: short stacking energy: -325.583 Base-Backbone interact. energy: -1.226 local terms energy: -347.816919 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -50.437 tors. eta vs tors. theta energy: -96.781 Dist. restrs. and SS energy: 26.387 (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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1166.131897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.131897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.584090 (E_RNA) where: Base-Base interactions energy: -851.450 where: short stacking energy: -348.678 Base-Backbone interact. energy: -1.004 local terms energy: -360.130434 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -72.926 flat angles C4'-P-C4' energy: -71.880 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -102.950 Dist. restrs. and SS energy: 46.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1084.489431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.489431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.896161 (E_RNA) where: Base-Base interactions energy: -808.616 where: short stacking energy: -352.384 Base-Backbone interact. energy: 2.207 local terms energy: -332.487187 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -101.886 Dist. restrs. and SS energy: 54.407 (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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1444.398030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.398030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.280234 (E_RNA) where: Base-Base interactions energy: -1043.910 where: short stacking energy: -438.739 Base-Backbone interact. energy: -2.739 local terms energy: -451.631504 where: bonds (distance) C4'-P energy: -79.617 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -65.972 tors. eta vs tors. theta energy: -133.552 Dist. restrs. and SS energy: 53.882 (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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1395.437044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.437044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.926873 (E_RNA) where: Base-Base interactions energy: -1035.354 where: short stacking energy: -418.698 Base-Backbone interact. energy: -3.229 local terms energy: -412.343741 where: bonds (distance) C4'-P energy: -67.707 bonds (distance) P-C4' energy: -72.972 flat angles C4'-P-C4' energy: -89.029 flat angles P-C4'-P energy: -59.379 tors. eta vs tors. theta energy: -123.257 Dist. restrs. and SS energy: 55.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1351.711963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.711963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.552219 (E_RNA) where: Base-Base interactions energy: -973.340 where: short stacking energy: -406.734 Base-Backbone interact. energy: -2.134 local terms energy: -421.078805 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -82.406 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -130.867 Dist. restrs. and SS energy: 44.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1381.515448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.515448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.953623 (E_RNA) where: Base-Base interactions energy: -1017.169 where: short stacking energy: -410.851 Base-Backbone interact. energy: -1.664 local terms energy: -415.119778 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -89.052 flat angles P-C4'-P energy: -60.809 tors. eta vs tors. theta energy: -131.112 Dist. restrs. and SS energy: 52.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1297.763688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.763688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.376441 (E_RNA) where: Base-Base interactions energy: -926.448 where: short stacking energy: -375.309 Base-Backbone interact. energy: -0.454 local terms energy: -412.473970 where: bonds (distance) C4'-P energy: -71.544 bonds (distance) P-C4' energy: -65.971 flat angles C4'-P-C4' energy: -89.107 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -126.540 Dist. restrs. and SS energy: 41.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1269.510369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.510369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.496178 (E_RNA) where: Base-Base interactions energy: -954.491 where: short stacking energy: -390.960 Base-Backbone interact. energy: -3.731 local terms energy: -362.273592 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -115.264 Dist. restrs. and SS energy: 50.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1160.109557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.109557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.839276 (E_RNA) where: Base-Base interactions energy: -841.003 where: short stacking energy: -341.069 Base-Backbone interact. energy: 1.969 local terms energy: -374.804753 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -56.231 tors. eta vs tors. theta energy: -104.212 Dist. restrs. and SS energy: 53.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1111.505152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.505152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.605182 (E_RNA) where: Base-Base interactions energy: -799.638 where: short stacking energy: -339.488 Base-Backbone interact. energy: 3.618 local terms energy: -351.585239 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -79.550 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -110.027 Dist. restrs. and SS energy: 36.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1143.497698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.497698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.181673 (E_RNA) where: Base-Base interactions energy: -848.752 where: short stacking energy: -366.406 Base-Backbone interact. energy: -2.588 local terms energy: -343.841935 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: -101.949 Dist. restrs. and SS energy: 51.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1068.387413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.387413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.269200 (E_RNA) where: Base-Base interactions energy: -789.326 where: short stacking energy: -315.777 Base-Backbone interact. energy: -1.307 local terms energy: -319.636280 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -94.698 Dist. restrs. and SS energy: 41.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1424.317956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.317956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.910138 (E_RNA) where: Base-Base interactions energy: -1043.452 where: short stacking energy: -424.090 Base-Backbone interact. energy: -0.406 local terms energy: -437.052344 where: bonds (distance) C4'-P energy: -78.867 bonds (distance) P-C4' energy: -77.980 flat angles C4'-P-C4' energy: -89.592 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -129.816 Dist. restrs. and SS energy: 56.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1404.717228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.717228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.455444 (E_RNA) where: Base-Base interactions energy: -1019.269 where: short stacking energy: -414.344 Base-Backbone interact. energy: -2.261 local terms energy: -434.925715 where: bonds (distance) C4'-P energy: -77.520 bonds (distance) P-C4' energy: -71.916 flat angles C4'-P-C4' energy: -96.430 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -131.506 Dist. restrs. and SS energy: 51.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1338.990976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.961133 (E_RNA) where: Base-Base interactions energy: -963.789 where: short stacking energy: -397.521 Base-Backbone interact. energy: -0.625 local terms energy: -420.547831 where: bonds (distance) C4'-P energy: -80.125 bonds (distance) P-C4' energy: -76.393 flat angles C4'-P-C4' energy: -83.691 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -129.047 Dist. restrs. and SS energy: 45.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1343.543623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.543623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.157691 (E_RNA) where: Base-Base interactions energy: -987.259 where: short stacking energy: -393.744 Base-Backbone interact. energy: -1.455 local terms energy: -409.442696 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -72.159 flat angles C4'-P-C4' energy: -82.656 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -121.593 Dist. restrs. and SS energy: 54.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1287.077557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.077557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.955788 (E_RNA) where: Base-Base interactions energy: -948.037 where: short stacking energy: -375.251 Base-Backbone interact. energy: -1.711 local terms energy: -383.207850 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -116.741 Dist. restrs. and SS energy: 45.878 (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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1227.011425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.011425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.476177 (E_RNA) where: Base-Base interactions energy: -904.658 where: short stacking energy: -375.177 Base-Backbone interact. energy: -1.447 local terms energy: -370.371305 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -69.657 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -118.368 Dist. restrs. and SS energy: 49.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1188.936026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.936026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.496116 (E_RNA) where: Base-Base interactions energy: -847.458 where: short stacking energy: -361.386 Base-Backbone interact. energy: -2.215 local terms energy: -375.822739 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -85.471 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -110.576 Dist. restrs. and SS energy: 36.560 (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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1153.105272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.105272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.909213 (E_RNA) where: Base-Base interactions energy: -812.369 where: short stacking energy: -330.879 Base-Backbone interact. energy: 0.195 local terms energy: -382.734890 where: bonds (distance) C4'-P energy: -78.655 bonds (distance) P-C4' energy: -73.708 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -107.775 Dist. restrs. and SS energy: 41.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1047.513804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.513804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.785231 (E_RNA) where: Base-Base interactions energy: -743.999 where: short stacking energy: -321.418 Base-Backbone interact. energy: 2.032 local terms energy: -335.817607 where: bonds (distance) C4'-P energy: -68.561 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -76.556 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -87.959 Dist. restrs. and SS energy: 30.271 (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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1097.760458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.760458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.866121 (E_RNA) where: Base-Base interactions energy: -822.787 where: short stacking energy: -349.076 Base-Backbone interact. energy: -0.794 local terms energy: -323.284638 where: bonds (distance) C4'-P energy: -66.921 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -100.413 Dist. restrs. and SS energy: 49.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1423.316199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.316199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.760688 (E_RNA) where: Base-Base interactions energy: -1036.019 where: short stacking energy: -428.013 Base-Backbone interact. energy: -0.205 local terms energy: -438.536361 where: bonds (distance) C4'-P energy: -82.148 bonds (distance) P-C4' energy: -73.442 flat angles C4'-P-C4' energy: -91.900 flat angles P-C4'-P energy: -62.481 tors. eta vs tors. theta energy: -128.566 Dist. restrs. and SS energy: 51.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1403.971702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.971702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.109794 (E_RNA) where: Base-Base interactions energy: -993.345 where: short stacking energy: -404.625 Base-Backbone interact. energy: -2.229 local terms energy: -455.535818 where: bonds (distance) C4'-P energy: -80.539 bonds (distance) P-C4' energy: -87.046 flat angles C4'-P-C4' energy: -97.180 flat angles P-C4'-P energy: -65.654 tors. eta vs tors. theta energy: -125.117 Dist. restrs. and SS energy: 47.138 (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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1358.851145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.851145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.906958 (E_RNA) where: Base-Base interactions energy: -1023.872 where: short stacking energy: -410.143 Base-Backbone interact. energy: 6.005 local terms energy: -395.040273 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -125.400 Dist. restrs. and SS energy: 54.056 (S_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: 220 Temperature: 1.050000 Total energy: -1320.192945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.192945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.659399 (E_RNA) where: Base-Base interactions energy: -975.683 where: short stacking energy: -383.879 Base-Backbone interact. energy: 1.229 local terms energy: -389.204653 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -67.399 flat angles C4'-P-C4' energy: -87.936 flat angles P-C4'-P energy: -57.458 tors. eta vs tors. theta energy: -117.795 Dist. restrs. and SS energy: 43.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1291.841362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.841362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.390438 (E_RNA) where: Base-Base interactions energy: -945.530 where: short stacking energy: -399.832 Base-Backbone interact. energy: 2.230 local terms energy: -401.090495 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -126.846 Dist. restrs. and SS energy: 52.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1265.861913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.861913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.572915 (E_RNA) where: Base-Base interactions energy: -926.173 where: short stacking energy: -390.422 Base-Backbone interact. energy: -0.958 local terms energy: -388.442180 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -67.313 flat angles C4'-P-C4' energy: -92.320 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -116.263 Dist. restrs. and SS energy: 49.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1222.880093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.880093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.018458 (E_RNA) where: Base-Base interactions energy: -891.024 where: short stacking energy: -345.081 Base-Backbone interact. energy: -1.561 local terms energy: -377.433739 where: bonds (distance) C4'-P energy: -69.016 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -80.802 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -112.655 Dist. restrs. and SS energy: 47.138 (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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1134.767886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.767886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.412564 (E_RNA) where: Base-Base interactions energy: -827.017 where: short stacking energy: -352.012 Base-Backbone interact. energy: -1.471 local terms energy: -342.924916 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -75.603 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -101.657 Dist. restrs. and SS energy: 36.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1126.156884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.156884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.029935 (E_RNA) where: Base-Base interactions energy: -816.060 where: short stacking energy: -341.471 Base-Backbone interact. energy: -2.009 local terms energy: -343.961384 where: bonds (distance) C4'-P energy: -68.947 bonds (distance) P-C4' energy: -69.889 flat angles C4'-P-C4' energy: -69.182 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -95.443 Dist. restrs. and SS energy: 35.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1045.766448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.766448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.905875 (E_RNA) where: Base-Base interactions energy: -762.307 where: short stacking energy: -316.451 Base-Backbone interact. energy: -0.807 local terms energy: -308.791848 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -93.402 Dist. restrs. and SS energy: 26.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1422.365412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.365412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.713843 (E_RNA) where: Base-Base interactions energy: -1038.295 where: short stacking energy: -429.896 Base-Backbone interact. energy: -2.032 local terms energy: -435.386544 where: bonds (distance) C4'-P energy: -72.986 bonds (distance) P-C4' energy: -82.469 flat angles C4'-P-C4' energy: -86.710 flat angles P-C4'-P energy: -62.173 tors. eta vs tors. theta energy: -131.048 Dist. restrs. and SS energy: 53.348 (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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1396.912730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.912730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.445869 (E_RNA) where: Base-Base interactions energy: -1008.584 where: short stacking energy: -399.315 Base-Backbone interact. energy: 0.994 local terms energy: -437.856525 where: bonds (distance) C4'-P energy: -81.465 bonds (distance) P-C4' energy: -89.872 flat angles C4'-P-C4' energy: -79.743 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -125.876 Dist. restrs. and SS energy: 48.533 (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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1369.433789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.433789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.381930 (E_RNA) where: Base-Base interactions energy: -993.859 where: short stacking energy: -408.379 Base-Backbone interact. energy: -0.589 local terms energy: -422.933619 where: bonds (distance) C4'-P energy: -78.390 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -88.737 flat angles P-C4'-P energy: -58.176 tors. eta vs tors. theta energy: -124.980 Dist. restrs. and SS energy: 47.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1336.818179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.818179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.533193 (E_RNA) where: Base-Base interactions energy: -954.297 where: short stacking energy: -399.770 Base-Backbone interact. energy: -3.801 local terms energy: -418.435217 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -78.225 flat angles C4'-P-C4' energy: -83.872 flat angles P-C4'-P energy: -61.823 tors. eta vs tors. theta energy: -123.154 Dist. restrs. and SS energy: 39.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1286.085108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.085108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.473349 (E_RNA) where: Base-Base interactions energy: -946.868 where: short stacking energy: -360.865 Base-Backbone interact. energy: -1.735 local terms energy: -382.870340 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -65.489 flat angles C4'-P-C4' energy: -80.567 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -114.574 Dist. restrs. and SS energy: 45.388 (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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1281.516524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.516524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.402201 (E_RNA) where: Base-Base interactions energy: -930.818 where: short stacking energy: -395.844 Base-Backbone interact. energy: -0.844 local terms energy: -389.740365 where: bonds (distance) C4'-P energy: -71.453 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -83.503 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -121.186 Dist. restrs. and SS energy: 39.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1208.338916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.338916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.549945 (E_RNA) where: Base-Base interactions energy: -866.915 where: short stacking energy: -349.307 Base-Backbone interact. energy: -0.119 local terms energy: -384.515583 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -55.918 tors. eta vs tors. theta energy: -112.469 Dist. restrs. and SS energy: 43.211 (S_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: 221 Temperature: 1.250000 Total energy: -1169.833739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.833739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.635086 (E_RNA) where: Base-Base interactions energy: -876.108 where: short stacking energy: -350.317 Base-Backbone interact. energy: -0.803 local terms energy: -349.724271 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -78.823 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -106.591 Dist. restrs. and SS energy: 56.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1106.216244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.216244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.820101 (E_RNA) where: Base-Base interactions energy: -805.876 where: short stacking energy: -325.669 Base-Backbone interact. energy: 2.865 local terms energy: -340.809024 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -96.648 Dist. restrs. and SS energy: 37.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1022.280050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.280050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.131867 (E_RNA) where: Base-Base interactions energy: -742.538 where: short stacking energy: -307.923 Base-Backbone interact. energy: -1.614 local terms energy: -311.980095 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -75.072 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -93.476 Dist. restrs. and SS energy: 33.852 (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: 222 Temperature: 0.900000 Total energy: -1437.687529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.687529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.398714 (E_RNA) where: Base-Base interactions energy: -1047.357 where: short stacking energy: -423.796 Base-Backbone interact. energy: 0.348 local terms energy: -443.389464 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -90.038 flat angles C4'-P-C4' energy: -92.263 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -133.670 Dist. restrs. and SS energy: 52.711 (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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1388.089750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.089750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.459857 (E_RNA) where: Base-Base interactions energy: -1010.813 where: short stacking energy: -404.231 Base-Backbone interact. energy: -0.086 local terms energy: -430.560887 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -82.711 flat angles C4'-P-C4' energy: -86.514 flat angles P-C4'-P energy: -63.993 tors. eta vs tors. theta energy: -128.679 Dist. restrs. and SS energy: 53.370 (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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1366.226345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.226345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.413307 (E_RNA) where: Base-Base interactions energy: -995.111 where: short stacking energy: -413.723 Base-Backbone interact. energy: -2.144 local terms energy: -423.158232 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -88.879 flat angles P-C4'-P energy: -66.326 tors. eta vs tors. theta energy: -130.978 Dist. restrs. and SS energy: 54.187 (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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1329.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.200131 (E_RNA) where: Base-Base interactions energy: -970.383 where: short stacking energy: -396.125 Base-Backbone interact. energy: -1.693 local terms energy: -402.124260 where: bonds (distance) C4'-P energy: -67.976 bonds (distance) P-C4' energy: -75.929 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -123.161 Dist. restrs. and SS energy: 45.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1278.762498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.762498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.358871 (E_RNA) where: Base-Base interactions energy: -942.243 where: short stacking energy: -397.861 Base-Backbone interact. energy: 0.181 local terms energy: -381.296599 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -79.067 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -117.715 Dist. restrs. and SS energy: 44.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1246.898899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.898899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.730510 (E_RNA) where: Base-Base interactions energy: -917.924 where: short stacking energy: -388.220 Base-Backbone interact. energy: -1.741 local terms energy: -374.066013 where: bonds (distance) C4'-P energy: -81.747 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -74.558 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -118.658 Dist. restrs. and SS energy: 46.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1234.789589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.789589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.589852 (E_RNA) where: Base-Base interactions energy: -896.717 where: short stacking energy: -354.898 Base-Backbone interact. energy: -1.513 local terms energy: -382.359116 where: bonds (distance) C4'-P energy: -81.175 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -111.156 Dist. restrs. and SS energy: 45.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1184.748358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.748358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.266441 (E_RNA) where: Base-Base interactions energy: -892.726 where: short stacking energy: -355.281 Base-Backbone interact. energy: 0.040 local terms energy: -340.580531 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -108.286 Dist. restrs. and SS energy: 48.518 (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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1092.597557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.597557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.720940 (E_RNA) where: Base-Base interactions energy: -800.016 where: short stacking energy: -335.770 Base-Backbone interact. energy: 0.673 local terms energy: -334.377094 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -102.065 Dist. restrs. and SS energy: 41.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1030.526438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.526438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.703210 (E_RNA) where: Base-Base interactions energy: -740.281 where: short stacking energy: -302.280 Base-Backbone interact. energy: -2.339 local terms energy: -322.082367 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -89.357 Dist. restrs. and SS energy: 34.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1436.922001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.922001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.258242 (E_RNA) where: Base-Base interactions energy: -1062.936 where: short stacking energy: -444.559 Base-Backbone interact. energy: -1.777 local terms energy: -429.545531 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -77.586 flat angles C4'-P-C4' energy: -81.825 flat angles P-C4'-P energy: -69.879 tors. eta vs tors. theta energy: -131.901 Dist. restrs. and SS energy: 57.336 (S_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: 223 Temperature: 0.950000 Total energy: -1406.194658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.573973 (E_RNA) where: Base-Base interactions energy: -1029.750 where: short stacking energy: -426.843 Base-Backbone interact. energy: -2.658 local terms energy: -428.166344 where: bonds (distance) C4'-P energy: -76.675 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -90.967 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -131.752 Dist. restrs. and SS energy: 54.379 (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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1389.754795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.754795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.019280 (E_RNA) where: Base-Base interactions energy: -1009.964 where: short stacking energy: -408.981 Base-Backbone interact. energy: -2.744 local terms energy: -429.311875 where: bonds (distance) C4'-P energy: -72.705 bonds (distance) P-C4' energy: -77.910 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -68.160 tors. eta vs tors. theta energy: -125.371 Dist. restrs. and SS energy: 52.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1335.744284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.744284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.099382 (E_RNA) where: Base-Base interactions energy: -965.691 where: short stacking energy: -391.203 Base-Backbone interact. energy: -0.922 local terms energy: -416.486013 where: bonds (distance) C4'-P energy: -72.560 bonds (distance) P-C4' energy: -82.215 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -61.180 tors. eta vs tors. theta energy: -123.932 Dist. restrs. and SS energy: 47.355 (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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1290.696292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.696292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.176413 (E_RNA) where: Base-Base interactions energy: -949.889 where: short stacking energy: -388.701 Base-Backbone interact. energy: 2.678 local terms energy: -386.966020 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -116.596 Dist. restrs. and SS energy: 43.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1260.326138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.326138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.022416 (E_RNA) where: Base-Base interactions energy: -917.443 where: short stacking energy: -377.295 Base-Backbone interact. energy: 2.101 local terms energy: -385.680582 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -90.564 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -110.682 Dist. restrs. and SS energy: 40.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1219.250849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.250849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.453526 (E_RNA) where: Base-Base interactions energy: -891.374 where: short stacking energy: -363.329 Base-Backbone interact. energy: -0.986 local terms energy: -375.093539 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -82.317 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -111.142 Dist. restrs. and SS energy: 48.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1149.596030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.596030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.319135 (E_RNA) where: Base-Base interactions energy: -826.962 where: short stacking energy: -339.595 Base-Backbone interact. energy: -1.341 local terms energy: -351.015951 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -103.420 Dist. restrs. and SS energy: 29.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1148.600064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.600064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.479101 (E_RNA) where: Base-Base interactions energy: -846.618 where: short stacking energy: -342.235 Base-Backbone interact. energy: 1.739 local terms energy: -362.601054 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -81.793 flat angles P-C4'-P energy: -47.117 tors. eta vs tors. theta energy: -106.274 Dist. restrs. and SS energy: 58.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1021.452990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.452990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.141297 (E_RNA) where: Base-Base interactions energy: -748.754 where: short stacking energy: -315.280 Base-Backbone interact. energy: -0.972 local terms energy: -306.415551 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -93.142 Dist. restrs. and SS energy: 34.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1423.270873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.270873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.120736 (E_RNA) where: Base-Base interactions energy: -1030.529 where: short stacking energy: -428.580 Base-Backbone interact. energy: -1.928 local terms energy: -442.664002 where: bonds (distance) C4'-P energy: -78.897 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -88.442 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -136.680 Dist. restrs. and SS energy: 51.850 (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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1404.507785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.507785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.619699 (E_RNA) where: Base-Base interactions energy: -1036.903 where: short stacking energy: -412.805 Base-Backbone interact. energy: -2.318 local terms energy: -415.398789 where: bonds (distance) C4'-P energy: -78.988 bonds (distance) P-C4' energy: -75.425 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -124.017 Dist. restrs. and SS energy: 50.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1384.138185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.138185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.804917 (E_RNA) where: Base-Base interactions energy: -1018.457 where: short stacking energy: -411.534 Base-Backbone interact. energy: -2.286 local terms energy: -417.062347 where: bonds (distance) C4'-P energy: -76.286 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -88.087 flat angles P-C4'-P energy: -54.807 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: 53.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1348.180988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.180988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.756448 (E_RNA) where: Base-Base interactions energy: -964.712 where: short stacking energy: -400.263 Base-Backbone interact. energy: -2.344 local terms energy: -426.700287 where: bonds (distance) C4'-P energy: -83.241 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -85.311 flat angles P-C4'-P energy: -57.313 tors. eta vs tors. theta energy: -124.579 Dist. restrs. and SS energy: 45.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1298.459420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.459420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.649296 (E_RNA) where: Base-Base interactions energy: -965.341 where: short stacking energy: -414.318 Base-Backbone interact. energy: -1.166 local terms energy: -376.142111 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -127.466 Dist. restrs. and SS energy: 44.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1238.460981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.460981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.577741 (E_RNA) where: Base-Base interactions energy: -901.356 where: short stacking energy: -369.798 Base-Backbone interact. energy: -1.795 local terms energy: -378.427097 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -84.331 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -108.919 Dist. restrs. and SS energy: 43.117 (S_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: 224 Temperature: 1.200000 Total energy: -1211.046167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.287018 (E_RNA) where: Base-Base interactions energy: -875.762 where: short stacking energy: -352.557 Base-Backbone interact. energy: -1.965 local terms energy: -382.559800 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -73.365 flat angles C4'-P-C4' energy: -77.457 flat angles P-C4'-P energy: -58.779 tors. eta vs tors. theta energy: -111.595 Dist. restrs. and SS energy: 49.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1154.283784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.283784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.612907 (E_RNA) where: Base-Base interactions energy: -854.981 where: short stacking energy: -342.730 Base-Backbone interact. energy: -1.313 local terms energy: -344.318568 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -74.785 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -110.067 Dist. restrs. and SS energy: 46.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1155.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.091493 (E_RNA) where: Base-Base interactions energy: -846.274 where: short stacking energy: -348.858 Base-Backbone interact. energy: 1.999 local terms energy: -364.816313 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -85.753 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -112.362 Dist. restrs. and SS energy: 53.554 (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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -982.537093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.537093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.215137 (E_RNA) where: Base-Base interactions energy: -695.673 where: short stacking energy: -283.672 Base-Backbone interact. energy: -0.900 local terms energy: -320.641616 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -76.446 Dist. restrs. and SS energy: 34.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1436.760695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.760695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.683468 (E_RNA) where: Base-Base interactions energy: -1052.473 where: short stacking energy: -421.151 Base-Backbone interact. energy: -3.265 local terms energy: -437.945224 where: bonds (distance) C4'-P energy: -73.554 bonds (distance) P-C4' energy: -76.862 flat angles C4'-P-C4' energy: -88.401 flat angles P-C4'-P energy: -68.795 tors. eta vs tors. theta energy: -130.333 Dist. restrs. and SS energy: 56.923 (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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1424.325401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.325401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.482328 (E_RNA) where: Base-Base interactions energy: -1038.445 where: short stacking energy: -434.131 Base-Backbone interact. energy: -1.709 local terms energy: -435.328390 where: bonds (distance) C4'-P energy: -83.883 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -87.982 flat angles P-C4'-P energy: -59.924 tors. eta vs tors. theta energy: -135.471 Dist. restrs. and SS energy: 51.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1388.628433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.628433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.550440 (E_RNA) where: Base-Base interactions energy: -1007.284 where: short stacking energy: -418.221 Base-Backbone interact. energy: -1.220 local terms energy: -431.045919 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -79.472 flat angles C4'-P-C4' energy: -94.930 flat angles P-C4'-P energy: -60.053 tors. eta vs tors. theta energy: -129.274 Dist. restrs. and SS energy: 50.922 (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: 225 Temperature: 1.050000 Total energy: -1331.959626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.959626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.306821 (E_RNA) where: Base-Base interactions energy: -980.085 where: short stacking energy: -409.790 Base-Backbone interact. energy: -3.554 local terms energy: -393.667817 where: bonds (distance) C4'-P energy: -69.899 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -123.159 Dist. restrs. and SS energy: 45.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1299.241436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.241436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.714848 (E_RNA) where: Base-Base interactions energy: -938.846 where: short stacking energy: -377.871 Base-Backbone interact. energy: -1.292 local terms energy: -400.575951 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -77.937 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -121.760 Dist. restrs. and SS energy: 41.473 (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: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1269.509539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.509539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.543476 (E_RNA) where: Base-Base interactions energy: -930.637 where: short stacking energy: -373.531 Base-Backbone interact. energy: -2.856 local terms energy: -380.050492 where: bonds (distance) C4'-P energy: -69.697 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -69.938 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -123.966 Dist. restrs. and SS energy: 44.034 (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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1229.923344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.923344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.579461 (E_RNA) where: Base-Base interactions energy: -910.468 where: short stacking energy: -364.657 Base-Backbone interact. energy: -0.309 local terms energy: -365.802488 where: bonds (distance) C4'-P energy: -66.068 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -75.132 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -112.408 Dist. restrs. and SS energy: 46.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1179.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.216108 (E_RNA) where: Base-Base interactions energy: -857.401 where: short stacking energy: -351.060 Base-Backbone interact. energy: -1.978 local terms energy: -360.837640 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 41.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1126.779744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.779744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.874346 (E_RNA) where: Base-Base interactions energy: -820.729 where: short stacking energy: -331.176 Base-Backbone interact. energy: -0.792 local terms energy: -340.352806 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -104.501 Dist. restrs. and SS energy: 35.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1050.359739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.359739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.027005 (E_RNA) where: Base-Base interactions energy: -774.476 where: short stacking energy: -322.239 Base-Backbone interact. energy: -0.102 local terms energy: -316.448927 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -93.002 Dist. restrs. and SS energy: 40.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1444.965114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.965114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.369491 (E_RNA) where: Base-Base interactions energy: -1048.489 where: short stacking energy: -431.258 Base-Backbone interact. energy: 0.938 local terms energy: -450.817873 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -78.022 flat angles C4'-P-C4' energy: -96.019 flat angles P-C4'-P energy: -61.983 tors. eta vs tors. theta energy: -135.850 Dist. restrs. and SS energy: 53.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1417.767726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.767726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.823384 (E_RNA) where: Base-Base interactions energy: -1032.905 where: short stacking energy: -421.030 Base-Backbone interact. energy: -2.856 local terms energy: -428.062166 where: bonds (distance) C4'-P energy: -85.315 bonds (distance) P-C4' energy: -72.718 flat angles C4'-P-C4' energy: -82.196 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -130.622 Dist. restrs. and SS energy: 46.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1370.523405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.523405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.308405 (E_RNA) where: Base-Base interactions energy: -1003.896 where: short stacking energy: -415.208 Base-Backbone interact. energy: -2.049 local terms energy: -415.363053 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -71.027 flat angles C4'-P-C4' energy: -84.203 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -132.066 Dist. restrs. and SS energy: 50.785 (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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1345.440229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.440229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.210529 (E_RNA) where: Base-Base interactions energy: -971.257 where: short stacking energy: -408.540 Base-Backbone interact. energy: -1.585 local terms energy: -418.369027 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -90.320 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -124.612 Dist. restrs. and SS energy: 45.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1294.875568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.875568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.089864 (E_RNA) where: Base-Base interactions energy: -951.095 where: short stacking energy: -381.041 Base-Backbone interact. energy: 0.421 local terms energy: -383.415690 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -69.132 flat angles C4'-P-C4' energy: -71.831 flat angles P-C4'-P energy: -59.890 tors. eta vs tors. theta energy: -116.159 Dist. restrs. and SS energy: 39.214 (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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1287.486198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.486198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.308740 (E_RNA) where: Base-Base interactions energy: -933.154 where: short stacking energy: -370.809 Base-Backbone interact. energy: 1.579 local terms energy: -400.734072 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -70.130 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -127.392 Dist. restrs. and SS energy: 44.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1213.944312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.944312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.568155 (E_RNA) where: Base-Base interactions energy: -894.061 where: short stacking energy: -359.644 Base-Backbone interact. energy: -1.801 local terms energy: -366.705827 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -121.126 Dist. restrs. and SS energy: 48.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1157.310031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.310031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.867925 (E_RNA) where: Base-Base interactions energy: -848.063 where: short stacking energy: -339.369 Base-Backbone interact. energy: 2.442 local terms energy: -360.246926 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -99.291 Dist. restrs. and SS energy: 48.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1138.367185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.367185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.244237 (E_RNA) where: Base-Base interactions energy: -843.486 where: short stacking energy: -353.807 Base-Backbone interact. energy: 3.216 local terms energy: -341.974597 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -84.727 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -106.375 Dist. restrs. and SS energy: 43.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1040.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.695637 (E_RNA) where: Base-Base interactions energy: -749.993 where: short stacking energy: -304.195 Base-Backbone interact. energy: -1.292 local terms energy: -325.410234 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -90.317 Dist. restrs. and SS energy: 35.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1441.519675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.519675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.932290 (E_RNA) where: Base-Base interactions energy: -1054.355 where: short stacking energy: -433.886 Base-Backbone interact. energy: -2.240 local terms energy: -441.337940 where: bonds (distance) C4'-P energy: -73.560 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -90.312 flat angles P-C4'-P energy: -64.240 tors. eta vs tors. theta energy: -132.041 Dist. restrs. and SS energy: 56.413 (S_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: 227 Temperature: 0.950000 Total energy: -1404.676801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.676801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.474949 (E_RNA) where: Base-Base interactions energy: -1018.740 where: short stacking energy: -433.802 Base-Backbone interact. energy: -0.430 local terms energy: -436.305720 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -95.497 flat angles P-C4'-P energy: -59.286 tors. eta vs tors. theta energy: -133.239 Dist. restrs. and SS energy: 50.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1369.433910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.433910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.937911 (E_RNA) where: Base-Base interactions energy: -988.428 where: short stacking energy: -411.150 Base-Backbone interact. energy: -0.730 local terms energy: -428.779962 where: bonds (distance) C4'-P energy: -74.237 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -87.524 flat angles P-C4'-P energy: -64.259 tors. eta vs tors. theta energy: -128.472 Dist. restrs. and SS energy: 48.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1312.123048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.123048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.896722 (E_RNA) where: Base-Base interactions energy: -952.785 where: short stacking energy: -381.734 Base-Backbone interact. energy: -0.974 local terms energy: -400.137413 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -73.204 flat angles P-C4'-P energy: -67.114 tors. eta vs tors. theta energy: -117.017 Dist. restrs. and SS energy: 41.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1299.565944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.565944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.303682 (E_RNA) where: Base-Base interactions energy: -940.290 where: short stacking energy: -381.998 Base-Backbone interact. energy: 0.546 local terms energy: -400.559661 where: bonds (distance) C4'-P energy: -72.301 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -74.791 flat angles P-C4'-P energy: -55.609 tors. eta vs tors. theta energy: -128.440 Dist. restrs. and SS energy: 40.738 (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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1297.768784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.768784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.117642 (E_RNA) where: Base-Base interactions energy: -946.865 where: short stacking energy: -387.315 Base-Backbone interact. energy: -0.964 local terms energy: -397.289364 where: bonds (distance) C4'-P energy: -66.100 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -87.745 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -116.975 Dist. restrs. and SS energy: 47.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1209.834362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.834362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.068991 (E_RNA) where: Base-Base interactions energy: -904.735 where: short stacking energy: -376.350 Base-Backbone interact. energy: 1.067 local terms energy: -362.401210 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -69.041 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -112.405 Dist. restrs. and SS energy: 56.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1147.605596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.605596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.279704 (E_RNA) where: Base-Base interactions energy: -830.124 where: short stacking energy: -334.588 Base-Backbone interact. energy: 1.296 local terms energy: -363.451707 where: bonds (distance) C4'-P energy: -68.374 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: 44.674 (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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1102.346495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.346495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.485862 (E_RNA) where: Base-Base interactions energy: -805.847 where: short stacking energy: -326.439 Base-Backbone interact. energy: -1.337 local terms energy: -337.301684 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -103.014 Dist. restrs. and SS energy: 42.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1037.334385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.334385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.685007 (E_RNA) where: Base-Base interactions energy: -746.082 where: short stacking energy: -302.579 Base-Backbone interact. energy: -0.108 local terms energy: -326.494936 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -96.369 Dist. restrs. and SS energy: 35.351 (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: 228 Temperature: 0.900000 Total energy: -1442.222261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.939703 (E_RNA) where: Base-Base interactions energy: -1045.119 where: short stacking energy: -434.677 Base-Backbone interact. energy: -2.222 local terms energy: -445.598822 where: bonds (distance) C4'-P energy: -83.934 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -96.664 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -133.038 Dist. restrs. and SS energy: 50.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1421.466414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.466414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.413634 (E_RNA) where: Base-Base interactions energy: -1051.575 where: short stacking energy: -441.976 Base-Backbone interact. energy: 0.950 local terms energy: -425.788410 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -87.610 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -129.104 Dist. restrs. and SS energy: 54.947 (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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1372.398628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.398628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.134810 (E_RNA) where: Base-Base interactions energy: -1005.502 where: short stacking energy: -412.119 Base-Backbone interact. energy: -1.567 local terms energy: -425.065733 where: bonds (distance) C4'-P energy: -67.054 bonds (distance) P-C4' energy: -79.959 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -63.833 tors. eta vs tors. theta energy: -128.042 Dist. restrs. and SS energy: 59.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1333.768392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.768392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.225600 (E_RNA) where: Base-Base interactions energy: -966.922 where: short stacking energy: -403.285 Base-Backbone interact. energy: -1.032 local terms energy: -407.271009 where: bonds (distance) C4'-P energy: -73.133 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -86.023 flat angles P-C4'-P energy: -65.107 tors. eta vs tors. theta energy: -122.542 Dist. restrs. and SS energy: 41.457 (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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1316.817828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.817828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.550950 (E_RNA) where: Base-Base interactions energy: -969.914 where: short stacking energy: -401.213 Base-Backbone interact. energy: -1.903 local terms energy: -387.733896 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -73.720 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -125.245 Dist. restrs. and SS energy: 42.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1266.581738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.581738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.778118 (E_RNA) where: Base-Base interactions energy: -945.639 where: short stacking energy: -379.340 Base-Backbone interact. energy: -1.282 local terms energy: -365.857527 where: bonds (distance) C4'-P energy: -68.484 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -109.383 Dist. restrs. and SS energy: 46.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1213.102744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.102744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.717140 (E_RNA) where: Base-Base interactions energy: -873.941 where: short stacking energy: -345.234 Base-Backbone interact. energy: -0.976 local terms energy: -385.799698 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -66.632 flat angles C4'-P-C4' energy: -88.423 flat angles P-C4'-P energy: -48.112 tors. eta vs tors. theta energy: -107.802 Dist. restrs. and SS energy: 47.614 (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: 228 Temperature: 1.250000 Total energy: -1126.481049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.481049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.439685 (E_RNA) where: Base-Base interactions energy: -836.559 where: short stacking energy: -336.641 Base-Backbone interact. energy: -1.509 local terms energy: -331.371971 where: bonds (distance) C4'-P energy: -65.029 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -97.147 Dist. restrs. and SS energy: 42.959 (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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1119.763150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.763150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.337539 (E_RNA) where: Base-Base interactions energy: -811.552 where: short stacking energy: -343.296 Base-Backbone interact. energy: 1.101 local terms energy: -344.886191 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -112.190 Dist. restrs. and SS energy: 35.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1039.903252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.903252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.502304 (E_RNA) where: Base-Base interactions energy: -736.916 where: short stacking energy: -299.593 Base-Backbone interact. energy: 1.756 local terms energy: -334.342301 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -87.895 Dist. restrs. and SS energy: 29.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1424.600434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.724764 (E_RNA) where: Base-Base interactions energy: -1051.901 where: short stacking energy: -432.243 Base-Backbone interact. energy: -1.322 local terms energy: -420.501075 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -74.386 flat angles C4'-P-C4' energy: -87.753 flat angles P-C4'-P energy: -57.645 tors. eta vs tors. theta energy: -135.025 Dist. restrs. and SS energy: 49.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1411.874981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.874981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.391248 (E_RNA) where: Base-Base interactions energy: -1041.252 where: short stacking energy: -412.905 Base-Backbone interact. energy: -3.239 local terms energy: -419.899902 where: bonds (distance) C4'-P energy: -81.213 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -127.844 Dist. restrs. and SS energy: 52.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1359.228111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.228111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.043902 (E_RNA) where: Base-Base interactions energy: -980.397 where: short stacking energy: -389.423 Base-Backbone interact. energy: -0.971 local terms energy: -425.675469 where: bonds (distance) C4'-P energy: -70.268 bonds (distance) P-C4' energy: -75.108 flat angles C4'-P-C4' energy: -92.081 flat angles P-C4'-P energy: -58.961 tors. eta vs tors. theta energy: -129.257 Dist. restrs. and SS energy: 47.816 (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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1315.661959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.661959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.983511 (E_RNA) where: Base-Base interactions energy: -933.370 where: short stacking energy: -393.558 Base-Backbone interact. energy: -1.141 local terms energy: -428.472254 where: bonds (distance) C4'-P energy: -70.248 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -98.767 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -130.707 Dist. restrs. and SS energy: 47.322 (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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1300.567466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.567466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.412075 (E_RNA) where: Base-Base interactions energy: -957.431 where: short stacking energy: -409.621 Base-Backbone interact. energy: -2.778 local terms energy: -394.203389 where: bonds (distance) C4'-P energy: -70.882 bonds (distance) P-C4' energy: -72.731 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -132.021 Dist. restrs. and SS energy: 53.845 (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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1253.306357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.306357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.355140 (E_RNA) where: Base-Base interactions energy: -922.665 where: short stacking energy: -376.879 Base-Backbone interact. energy: -0.907 local terms energy: -373.782427 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: 44.049 (S_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: 229 Temperature: 1.200000 Total energy: -1225.133038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.133038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.472695 (E_RNA) where: Base-Base interactions energy: -903.718 where: short stacking energy: -376.687 Base-Backbone interact. energy: -1.967 local terms energy: -365.786855 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -123.080 Dist. restrs. and SS energy: 46.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1152.367102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.367102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.864901 (E_RNA) where: Base-Base interactions energy: -814.827 where: short stacking energy: -343.296 Base-Backbone interact. energy: -0.630 local terms energy: -384.407855 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -68.344 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -59.823 tors. eta vs tors. theta energy: -106.860 Dist. restrs. and SS energy: 47.498 (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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1082.721501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.721501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.927520 (E_RNA) where: Base-Base interactions energy: -774.097 where: short stacking energy: -304.785 Base-Backbone interact. energy: 1.749 local terms energy: -356.579689 where: bonds (distance) C4'-P energy: -71.237 bonds (distance) P-C4' energy: -65.794 flat angles C4'-P-C4' energy: -82.342 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -90.869 Dist. restrs. and SS energy: 46.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1058.180173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.180173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.139790 (E_RNA) where: Base-Base interactions energy: -751.461 where: short stacking energy: -300.425 Base-Backbone interact. energy: 0.398 local terms energy: -349.076636 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -95.332 Dist. restrs. and SS energy: 41.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1424.438059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.438059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.405290 (E_RNA) where: Base-Base interactions energy: -1032.733 where: short stacking energy: -409.301 Base-Backbone interact. energy: -2.987 local terms energy: -440.684958 where: bonds (distance) C4'-P energy: -85.911 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -86.641 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -127.139 Dist. restrs. and SS energy: 51.967 (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: 230 Temperature: 0.950000 Total energy: -1405.865491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.865491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.055045 (E_RNA) where: Base-Base interactions energy: -1032.402 where: short stacking energy: -427.530 Base-Backbone interact. energy: -1.124 local terms energy: -423.528530 where: bonds (distance) C4'-P energy: -74.216 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -89.884 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -133.514 Dist. restrs. and SS energy: 51.190 (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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1355.016855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.016855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.238101 (E_RNA) where: Base-Base interactions energy: -981.942 where: short stacking energy: -416.802 Base-Backbone interact. energy: -1.169 local terms energy: -422.127070 where: bonds (distance) C4'-P energy: -80.000 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -88.435 flat angles P-C4'-P energy: -59.837 tors. eta vs tors. theta energy: -128.299 Dist. restrs. and SS energy: 50.221 (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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1345.174690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.174690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.253329 (E_RNA) where: Base-Base interactions energy: -969.552 where: short stacking energy: -396.106 Base-Backbone interact. energy: -1.117 local terms energy: -412.584785 where: bonds (distance) C4'-P energy: -69.905 bonds (distance) P-C4' energy: -75.461 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -131.139 Dist. restrs. and SS energy: 38.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1312.026378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.026378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.538901 (E_RNA) where: Base-Base interactions energy: -959.879 where: short stacking energy: -397.709 Base-Backbone interact. energy: -1.258 local terms energy: -401.402224 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -124.451 Dist. restrs. and SS energy: 50.513 (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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1270.367675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.367675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.543970 (E_RNA) where: Base-Base interactions energy: -923.919 where: short stacking energy: -386.034 Base-Backbone interact. energy: -2.092 local terms energy: -389.533289 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -125.843 Dist. restrs. and SS energy: 45.176 (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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1235.184929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.184929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.986226 (E_RNA) where: Base-Base interactions energy: -907.761 where: short stacking energy: -371.843 Base-Backbone interact. energy: -0.882 local terms energy: -371.343150 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -87.577 flat angles P-C4'-P energy: -48.948 tors. eta vs tors. theta energy: -114.439 Dist. restrs. and SS energy: 44.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1101.310560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.310560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.725207 (E_RNA) where: Base-Base interactions energy: -804.068 where: short stacking energy: -320.011 Base-Backbone interact. energy: -0.587 local terms energy: -335.069491 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -70.783 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -106.446 Dist. restrs. and SS energy: 38.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1113.938481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.938481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.632841 (E_RNA) where: Base-Base interactions energy: -821.365 where: short stacking energy: -330.613 Base-Backbone interact. energy: -2.764 local terms energy: -328.504182 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -90.794 Dist. restrs. and SS energy: 38.694 (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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1030.707715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.707715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.080825 (E_RNA) where: Base-Base interactions energy: -752.407 where: short stacking energy: -306.900 Base-Backbone interact. energy: -1.801 local terms energy: -307.873012 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -96.570 Dist. restrs. and SS energy: 31.373 (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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1422.432278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.432278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.632894 (E_RNA) where: Base-Base interactions energy: -1053.508 where: short stacking energy: -427.513 Base-Backbone interact. energy: -1.407 local terms energy: -420.717963 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -72.355 flat angles C4'-P-C4' energy: -84.336 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -131.756 Dist. restrs. and SS energy: 53.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1382.554204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.554204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.812816 (E_RNA) where: Base-Base interactions energy: -1008.991 where: short stacking energy: -407.924 Base-Backbone interact. energy: -1.829 local terms energy: -424.993394 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -79.790 flat angles C4'-P-C4' energy: -85.335 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -126.175 Dist. restrs. and SS energy: 53.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1371.292195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.292195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.819873 (E_RNA) where: Base-Base interactions energy: -1011.280 where: short stacking energy: -420.964 Base-Backbone interact. energy: 3.257 local terms energy: -414.796704 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -82.746 flat angles C4'-P-C4' energy: -85.881 flat angles P-C4'-P energy: -53.037 tors. eta vs tors. theta energy: -126.788 Dist. restrs. and SS energy: 51.528 (S_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: 231 Temperature: 1.050000 Total energy: -1333.611757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.611757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.089706 (E_RNA) where: Base-Base interactions energy: -969.250 where: short stacking energy: -385.528 Base-Backbone interact. energy: -2.896 local terms energy: -402.944016 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -68.607 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -61.699 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: 41.478 (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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1313.278204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.278204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.158806 (E_RNA) where: Base-Base interactions energy: -917.722 where: short stacking energy: -397.135 Base-Backbone interact. energy: -2.900 local terms energy: -437.536911 where: bonds (distance) C4'-P energy: -81.988 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -87.187 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -127.744 Dist. restrs. and SS energy: 44.881 (S_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: 231 Temperature: 1.150000 Total energy: -1286.141604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.141604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.439640 (E_RNA) where: Base-Base interactions energy: -946.731 where: short stacking energy: -398.976 Base-Backbone interact. energy: 2.077 local terms energy: -387.785294 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -64.331 tors. eta vs tors. theta energy: -122.617 Dist. restrs. and SS energy: 46.298 (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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1197.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.489813 (E_RNA) where: Base-Base interactions energy: -864.049 where: short stacking energy: -352.445 Base-Backbone interact. energy: 0.273 local terms energy: -376.714161 where: bonds (distance) C4'-P energy: -70.440 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -112.612 Dist. restrs. and SS energy: 42.945 (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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1152.868086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.868086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.857346 (E_RNA) where: Base-Base interactions energy: -853.502 where: short stacking energy: -349.866 Base-Backbone interact. energy: -1.811 local terms energy: -345.543805 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -108.139 Dist. restrs. and SS energy: 47.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1113.038259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.038259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.499176 (E_RNA) where: Base-Base interactions energy: -830.552 where: short stacking energy: -328.525 Base-Backbone interact. energy: -0.782 local terms energy: -328.165264 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: 46.461 (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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1009.621534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.621534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.357313 (E_RNA) where: Base-Base interactions energy: -729.754 where: short stacking energy: -287.410 Base-Backbone interact. energy: 2.230 local terms energy: -320.833282 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -75.272 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -92.177 Dist. restrs. and SS energy: 38.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1439.680060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.313128 (E_RNA) where: Base-Base interactions energy: -1062.003 where: short stacking energy: -437.088 Base-Backbone interact. energy: -2.296 local terms energy: -427.013860 where: bonds (distance) C4'-P energy: -80.176 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -89.995 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -129.204 Dist. restrs. and SS energy: 51.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1405.819738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.819738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.809521 (E_RNA) where: Base-Base interactions energy: -1012.075 where: short stacking energy: -416.864 Base-Backbone interact. energy: 0.029 local terms energy: -441.762780 where: bonds (distance) C4'-P energy: -73.706 bonds (distance) P-C4' energy: -80.837 flat angles C4'-P-C4' energy: -86.371 flat angles P-C4'-P energy: -67.792 tors. eta vs tors. theta energy: -133.056 Dist. restrs. and SS energy: 47.990 (S_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: 232 Temperature: 1.000000 Total energy: -1379.398010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.398010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.870947 (E_RNA) where: Base-Base interactions energy: -1002.266 where: short stacking energy: -414.587 Base-Backbone interact. energy: 0.499 local terms energy: -428.104284 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -80.152 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -61.768 tors. eta vs tors. theta energy: -130.277 Dist. restrs. and SS energy: 50.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1337.449994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.121144 (E_RNA) where: Base-Base interactions energy: -980.480 where: short stacking energy: -400.849 Base-Backbone interact. energy: 1.312 local terms energy: -403.953722 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -63.396 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -130.088 Dist. restrs. and SS energy: 45.671 (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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1296.215044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.215044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.063744 (E_RNA) where: Base-Base interactions energy: -947.674 where: short stacking energy: -397.843 Base-Backbone interact. energy: -0.802 local terms energy: -394.588288 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -72.083 flat angles C4'-P-C4' energy: -78.764 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -122.489 Dist. restrs. and SS energy: 46.849 (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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1241.477258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.477258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.258232 (E_RNA) where: Base-Base interactions energy: -910.099 where: short stacking energy: -356.398 Base-Backbone interact. energy: 3.392 local terms energy: -377.551603 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -75.423 flat angles C4'-P-C4' energy: -72.675 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -113.296 Dist. restrs. and SS energy: 42.781 (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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1167.656677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.656677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.484147 (E_RNA) where: Base-Base interactions energy: -852.730 where: short stacking energy: -339.900 Base-Backbone interact. energy: -0.337 local terms energy: -362.416541 where: bonds (distance) C4'-P energy: -72.256 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -98.140 Dist. restrs. and SS energy: 47.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1146.649482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.649482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.370312 (E_RNA) where: Base-Base interactions energy: -819.899 where: short stacking energy: -327.158 Base-Backbone interact. energy: -1.597 local terms energy: -360.874052 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -101.857 Dist. restrs. and SS energy: 35.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1066.787225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.787225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.038208 (E_RNA) where: Base-Base interactions energy: -758.362 where: short stacking energy: -322.206 Base-Backbone interact. energy: -0.472 local terms energy: -345.204089 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -81.596 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -105.685 Dist. restrs. and SS energy: 37.251 (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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1064.504938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.504938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.264544 (E_RNA) where: Base-Base interactions energy: -786.178 where: short stacking energy: -319.161 Base-Backbone interact. energy: 1.533 local terms energy: -328.619666 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -72.389 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -99.397 Dist. restrs. and SS energy: 48.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1439.458894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.458894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.031882 (E_RNA) where: Base-Base interactions energy: -1040.565 where: short stacking energy: -436.796 Base-Backbone interact. energy: -4.493 local terms energy: -445.973712 where: bonds (distance) C4'-P energy: -79.158 bonds (distance) P-C4' energy: -78.559 flat angles C4'-P-C4' energy: -89.273 flat angles P-C4'-P energy: -63.736 tors. eta vs tors. theta energy: -135.248 Dist. restrs. and SS energy: 51.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1397.156020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.156020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.467255 (E_RNA) where: Base-Base interactions energy: -1031.894 where: short stacking energy: -419.910 Base-Backbone interact. energy: -1.291 local terms energy: -418.282091 where: bonds (distance) C4'-P energy: -71.234 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -92.991 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -126.412 Dist. restrs. and SS energy: 54.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1340.442126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.442126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.874452 (E_RNA) where: Base-Base interactions energy: -986.728 where: short stacking energy: -403.097 Base-Backbone interact. energy: -1.947 local terms energy: -406.199469 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -82.374 flat angles C4'-P-C4' energy: -77.290 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -126.548 Dist. restrs. and SS energy: 54.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1324.267988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.267988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.865371 (E_RNA) where: Base-Base interactions energy: -961.444 where: short stacking energy: -380.120 Base-Backbone interact. energy: -1.710 local terms energy: -408.711475 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -80.465 flat angles C4'-P-C4' energy: -86.191 flat angles P-C4'-P energy: -56.600 tors. eta vs tors. theta energy: -112.940 Dist. restrs. and SS energy: 47.597 (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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1309.196503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.196503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.885560 (E_RNA) where: Base-Base interactions energy: -964.656 where: short stacking energy: -393.095 Base-Backbone interact. energy: -0.491 local terms energy: -390.738157 where: bonds (distance) C4'-P energy: -66.645 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -77.056 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -119.749 Dist. restrs. and SS energy: 46.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1284.412595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.412595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.805197 (E_RNA) where: Base-Base interactions energy: -944.628 where: short stacking energy: -370.790 Base-Backbone interact. energy: -0.986 local terms energy: -390.190785 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -91.169 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -126.608 Dist. restrs. and SS energy: 51.393 (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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1166.538270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.538270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.586106 (E_RNA) where: Base-Base interactions energy: -845.346 where: short stacking energy: -353.013 Base-Backbone interact. energy: -0.520 local terms energy: -364.720977 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -77.915 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -105.461 Dist. restrs. and SS energy: 44.048 (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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1130.041139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.041139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.710108 (E_RNA) where: Base-Base interactions energy: -776.442 where: short stacking energy: -324.585 Base-Backbone interact. energy: -0.681 local terms energy: -382.586869 where: bonds (distance) C4'-P energy: -76.711 bonds (distance) P-C4' energy: -80.685 flat angles C4'-P-C4' energy: -78.231 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -99.020 Dist. restrs. and SS energy: 29.669 (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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1112.094666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.372827 (E_RNA) where: Base-Base interactions energy: -811.052 where: short stacking energy: -334.472 Base-Backbone interact. energy: 0.691 local terms energy: -344.011778 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -75.077 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -108.346 Dist. restrs. and SS energy: 42.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1061.602430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.602430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.950372 (E_RNA) where: Base-Base interactions energy: -772.214 where: short stacking energy: -314.595 Base-Backbone interact. energy: -2.061 local terms energy: -333.674709 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -98.929 Dist. restrs. and SS energy: 46.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1418.311633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.311633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.080808 (E_RNA) where: Base-Base interactions energy: -1029.237 where: short stacking energy: -406.243 Base-Backbone interact. energy: -3.150 local terms energy: -435.693692 where: bonds (distance) C4'-P energy: -79.697 bonds (distance) P-C4' energy: -83.822 flat angles C4'-P-C4' energy: -82.291 flat angles P-C4'-P energy: -63.805 tors. eta vs tors. theta energy: -126.079 Dist. restrs. and SS energy: 49.769 (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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1413.930357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.930357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.172092 (E_RNA) where: Base-Base interactions energy: -1024.202 where: short stacking energy: -412.581 Base-Backbone interact. energy: -0.663 local terms energy: -443.307108 where: bonds (distance) C4'-P energy: -73.299 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -90.980 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -135.668 Dist. restrs. and SS energy: 54.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1401.480712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.480712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.866175 (E_RNA) where: Base-Base interactions energy: -1045.493 where: short stacking energy: -427.333 Base-Backbone interact. energy: -0.372 local terms energy: -410.001273 where: bonds (distance) C4'-P energy: -74.377 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -56.522 tors. eta vs tors. theta energy: -125.259 Dist. restrs. and SS energy: 54.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1327.550758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.550758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.998745 (E_RNA) where: Base-Base interactions energy: -976.722 where: short stacking energy: -385.996 Base-Backbone interact. energy: -2.280 local terms energy: -391.996797 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -89.107 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -115.426 Dist. restrs. and SS energy: 43.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1282.381596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.381596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.928507 (E_RNA) where: Base-Base interactions energy: -929.677 where: short stacking energy: -383.660 Base-Backbone interact. energy: -2.572 local terms energy: -396.679840 where: bonds (distance) C4'-P energy: -69.051 bonds (distance) P-C4' energy: -78.793 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -116.018 Dist. restrs. and SS energy: 46.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1274.389688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.389688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.943585 (E_RNA) where: Base-Base interactions energy: -944.752 where: short stacking energy: -392.672 Base-Backbone interact. energy: -1.407 local terms energy: -376.783750 where: bonds (distance) C4'-P energy: -65.686 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -84.733 flat angles P-C4'-P energy: -60.554 tors. eta vs tors. theta energy: -118.521 Dist. restrs. and SS energy: 48.554 (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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1181.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.710017 (E_RNA) where: Base-Base interactions energy: -852.046 where: short stacking energy: -349.555 Base-Backbone interact. energy: -2.083 local terms energy: -366.580882 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -73.780 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -108.038 Dist. restrs. and SS energy: 39.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1087.816874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.816874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.745770 (E_RNA) where: Base-Base interactions energy: -801.868 where: short stacking energy: -340.944 Base-Backbone interact. energy: -2.529 local terms energy: -332.348361 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: -95.031 Dist. restrs. and SS energy: 48.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1112.089472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.089472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.526593 (E_RNA) where: Base-Base interactions energy: -839.573 where: short stacking energy: -332.853 Base-Backbone interact. energy: 0.740 local terms energy: -311.693862 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -80.645 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -96.160 Dist. restrs. and SS energy: 38.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1108.544929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.544929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.015575 (E_RNA) where: Base-Base interactions energy: -848.088 where: short stacking energy: -343.612 Base-Backbone interact. energy: -3.232 local terms energy: -310.694932 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -72.613 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -105.584 Dist. restrs. and SS energy: 53.471 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1415.651104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.651104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.800710 (E_RNA) where: Base-Base interactions energy: -1040.747 where: short stacking energy: -418.191 Base-Backbone interact. energy: -1.062 local terms energy: -428.991320 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -76.319 flat angles C4'-P-C4' energy: -88.489 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -124.558 Dist. restrs. and SS energy: 55.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1426.075122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.075122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.719244 (E_RNA) where: Base-Base interactions energy: -1045.483 where: short stacking energy: -429.081 Base-Backbone interact. energy: -0.724 local terms energy: -434.513007 where: bonds (distance) C4'-P energy: -84.859 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -88.358 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -133.316 Dist. restrs. and SS energy: 54.644 (S_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: 235 Temperature: 1.000000 Total energy: -1369.717748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.717748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.883523 (E_RNA) where: Base-Base interactions energy: -997.226 where: short stacking energy: -411.811 Base-Backbone interact. energy: -3.036 local terms energy: -421.620846 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -74.540 flat angles C4'-P-C4' energy: -86.493 flat angles P-C4'-P energy: -63.962 tors. eta vs tors. theta energy: -134.186 Dist. restrs. and SS energy: 52.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1300.132594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.132594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.768110 (E_RNA) where: Base-Base interactions energy: -959.984 where: short stacking energy: -407.934 Base-Backbone interact. energy: -1.643 local terms energy: -390.140423 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -81.565 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -120.369 Dist. restrs. and SS energy: 51.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1304.175250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.175250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.261391 (E_RNA) where: Base-Base interactions energy: -964.384 where: short stacking energy: -393.665 Base-Backbone interact. energy: -0.497 local terms energy: -382.379662 where: bonds (distance) C4'-P energy: -78.080 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -121.768 Dist. restrs. and SS energy: 43.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1263.172984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.172984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.376635 (E_RNA) where: Base-Base interactions energy: -940.201 where: short stacking energy: -382.450 Base-Backbone interact. energy: -0.733 local terms energy: -367.443309 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -85.841 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -121.298 Dist. restrs. and SS energy: 45.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1199.770277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.770277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.695631 (E_RNA) where: Base-Base interactions energy: -859.810 where: short stacking energy: -368.189 Base-Backbone interact. energy: -2.158 local terms energy: -374.727241 where: bonds (distance) C4'-P energy: -65.226 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -80.501 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -111.378 Dist. restrs. and SS energy: 36.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1151.342245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.342245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.373760 (E_RNA) where: Base-Base interactions energy: -855.181 where: short stacking energy: -338.984 Base-Backbone interact. energy: -2.780 local terms energy: -342.412721 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -68.590 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -106.290 Dist. restrs. and SS energy: 49.032 (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: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1056.325590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.325590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.804902 (E_RNA) where: Base-Base interactions energy: -741.472 where: short stacking energy: -312.264 Base-Backbone interact. energy: -0.710 local terms energy: -352.623023 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -82.726 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -89.701 Dist. restrs. and SS energy: 38.479 (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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1075.685485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.685485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.816444 (E_RNA) where: Base-Base interactions energy: -797.934 where: short stacking energy: -307.411 Base-Backbone interact. energy: -0.143 local terms energy: -312.739540 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -75.458 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -96.226 Dist. restrs. and SS energy: 35.131 (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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1423.635709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.635709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.197566 (E_RNA) where: Base-Base interactions energy: -1048.227 where: short stacking energy: -431.862 Base-Backbone interact. energy: -0.862 local terms energy: -427.108201 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -77.790 flat angles C4'-P-C4' energy: -85.029 flat angles P-C4'-P energy: -60.523 tors. eta vs tors. theta energy: -129.308 Dist. restrs. and SS energy: 52.562 (S_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: 236 Temperature: 0.950000 Total energy: -1432.013476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.013476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.366858 (E_RNA) where: Base-Base interactions energy: -1043.903 where: short stacking energy: -436.823 Base-Backbone interact. energy: -2.738 local terms energy: -438.726549 where: bonds (distance) C4'-P energy: -74.699 bonds (distance) P-C4' energy: -79.410 flat angles C4'-P-C4' energy: -83.249 flat angles P-C4'-P energy: -67.003 tors. eta vs tors. theta energy: -134.366 Dist. restrs. and SS energy: 53.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1365.096052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.107700 (E_RNA) where: Base-Base interactions energy: -1014.006 where: short stacking energy: -418.441 Base-Backbone interact. energy: -1.147 local terms energy: -406.954731 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -128.930 Dist. restrs. and SS energy: 57.012 (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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1312.844686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.844686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.470540 (E_RNA) where: Base-Base interactions energy: -936.200 where: short stacking energy: -393.307 Base-Backbone interact. energy: -1.229 local terms energy: -420.041544 where: bonds (distance) C4'-P energy: -80.280 bonds (distance) P-C4' energy: -71.588 flat angles C4'-P-C4' energy: -86.203 flat angles P-C4'-P energy: -61.878 tors. eta vs tors. theta energy: -120.092 Dist. restrs. and SS energy: 44.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1313.904738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.904738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.144964 (E_RNA) where: Base-Base interactions energy: -975.820 where: short stacking energy: -397.073 Base-Backbone interact. energy: -0.538 local terms energy: -379.786355 where: bonds (distance) C4'-P energy: -74.769 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -74.968 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -119.032 Dist. restrs. and SS energy: 42.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1300.096217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.096217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.433612 (E_RNA) where: Base-Base interactions energy: -959.116 where: short stacking energy: -400.141 Base-Backbone interact. energy: -1.860 local terms energy: -383.457701 where: bonds (distance) C4'-P energy: -70.288 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -78.910 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -121.797 Dist. restrs. and SS energy: 44.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1173.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.260302 (E_RNA) where: Base-Base interactions energy: -874.019 where: short stacking energy: -360.714 Base-Backbone interact. energy: -0.736 local terms energy: -343.505061 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -104.036 Dist. restrs. and SS energy: 44.945 (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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1195.071785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.071785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.082545 (E_RNA) where: Base-Base interactions energy: -883.470 where: short stacking energy: -372.702 Base-Backbone interact. energy: 2.260 local terms energy: -355.871723 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -76.011 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -109.708 Dist. restrs. and SS energy: 42.011 (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: 236 Temperature: 1.300000 Total energy: -1105.406405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.406405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.909236 (E_RNA) where: Base-Base interactions energy: -804.557 where: short stacking energy: -333.462 Base-Backbone interact. energy: -1.241 local terms energy: -339.111557 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -66.818 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -102.609 Dist. restrs. and SS energy: 39.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1052.798324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.798324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.983239 (E_RNA) where: Base-Base interactions energy: -747.566 where: short stacking energy: -302.254 Base-Backbone interact. energy: -2.107 local terms energy: -339.310076 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: 36.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1429.006044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.006044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.321702 (E_RNA) where: Base-Base interactions energy: -1059.987 where: short stacking energy: -432.386 Base-Backbone interact. energy: -2.734 local terms energy: -420.601527 where: bonds (distance) C4'-P energy: -69.175 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -86.085 flat angles P-C4'-P energy: -58.686 tors. eta vs tors. theta energy: -136.925 Dist. restrs. and SS energy: 54.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1427.834886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.834886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.102769 (E_RNA) where: Base-Base interactions energy: -1056.530 where: short stacking energy: -444.909 Base-Backbone interact. energy: -2.405 local terms energy: -425.167956 where: bonds (distance) C4'-P energy: -78.937 bonds (distance) P-C4' energy: -69.309 flat angles C4'-P-C4' energy: -85.905 flat angles P-C4'-P energy: -60.393 tors. eta vs tors. theta energy: -130.623 Dist. restrs. and SS energy: 56.268 (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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1364.475741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.475741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.907982 (E_RNA) where: Base-Base interactions energy: -988.200 where: short stacking energy: -423.860 Base-Backbone interact. energy: -1.668 local terms energy: -427.040123 where: bonds (distance) C4'-P energy: -71.790 bonds (distance) P-C4' energy: -73.874 flat angles C4'-P-C4' energy: -91.465 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -124.347 Dist. restrs. and SS energy: 52.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1314.353254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.353254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.421108 (E_RNA) where: Base-Base interactions energy: -969.877 where: short stacking energy: -402.352 Base-Backbone interact. energy: -0.221 local terms energy: -384.323786 where: bonds (distance) C4'-P energy: -75.722 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -123.763 Dist. restrs. and SS energy: 40.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1327.648750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.648750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.603041 (E_RNA) where: Base-Base interactions energy: -962.957 where: short stacking energy: -384.291 Base-Backbone interact. energy: -2.884 local terms energy: -409.761511 where: bonds (distance) C4'-P energy: -83.146 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -116.965 Dist. restrs. and SS energy: 47.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1276.087314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.087314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.185677 (E_RNA) where: Base-Base interactions energy: -939.571 where: short stacking energy: -371.705 Base-Backbone interact. energy: -0.804 local terms energy: -378.810346 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -83.183 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -107.360 Dist. restrs. and SS energy: 43.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1192.404119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.404119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.222204 (E_RNA) where: Base-Base interactions energy: -870.735 where: short stacking energy: -367.288 Base-Backbone interact. energy: -0.713 local terms energy: -366.774211 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -74.381 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -113.129 Dist. restrs. and SS energy: 45.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1163.949894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.949894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.351777 (E_RNA) where: Base-Base interactions energy: -849.618 where: short stacking energy: -337.570 Base-Backbone interact. energy: -1.076 local terms energy: -350.657787 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -103.711 Dist. restrs. and SS energy: 37.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1111.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.817880 (E_RNA) where: Base-Base interactions energy: -814.716 where: short stacking energy: -321.166 Base-Backbone interact. energy: -0.601 local terms energy: -334.500667 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -93.884 Dist. restrs. and SS energy: 38.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1042.214290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.214290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.123220 (E_RNA) where: Base-Base interactions energy: -744.770 where: short stacking energy: -289.870 Base-Backbone interact. energy: -2.222 local terms energy: -343.131589 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -74.732 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -85.415 Dist. restrs. and SS energy: 47.909 (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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1433.098382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.098382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.660622 (E_RNA) where: Base-Base interactions energy: -1044.849 where: short stacking energy: -434.864 Base-Backbone interact. energy: 0.479 local terms energy: -438.290882 where: bonds (distance) C4'-P energy: -70.200 bonds (distance) P-C4' energy: -82.162 flat angles C4'-P-C4' energy: -89.469 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -129.569 Dist. restrs. and SS energy: 49.562 (S_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: 238 Temperature: 0.950000 Total energy: -1415.013307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.013307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.744691 (E_RNA) where: Base-Base interactions energy: -1036.593 where: short stacking energy: -423.354 Base-Backbone interact. energy: -1.320 local terms energy: -427.831343 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -75.706 flat angles C4'-P-C4' energy: -84.355 flat angles P-C4'-P energy: -61.568 tors. eta vs tors. theta energy: -135.274 Dist. restrs. and SS energy: 50.731 (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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1349.028186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.028186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.554878 (E_RNA) where: Base-Base interactions energy: -982.352 where: short stacking energy: -400.525 Base-Backbone interact. energy: -3.600 local terms energy: -414.602363 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -89.638 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -126.690 Dist. restrs. and SS energy: 51.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1351.909701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.909701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.460592 (E_RNA) where: Base-Base interactions energy: -970.184 where: short stacking energy: -407.124 Base-Backbone interact. energy: -3.927 local terms energy: -429.348790 where: bonds (distance) C4'-P energy: -68.786 bonds (distance) P-C4' energy: -81.277 flat angles C4'-P-C4' energy: -86.414 flat angles P-C4'-P energy: -66.168 tors. eta vs tors. theta energy: -126.704 Dist. restrs. and SS energy: 51.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1318.377025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.377025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.461816 (E_RNA) where: Base-Base interactions energy: -952.023 where: short stacking energy: -373.551 Base-Backbone interact. energy: 2.275 local terms energy: -410.713915 where: bonds (distance) C4'-P energy: -76.447 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -117.051 Dist. restrs. and SS energy: 42.085 (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: 238 Temperature: 1.150000 Total energy: -1259.296085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.296085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.337782 (E_RNA) where: Base-Base interactions energy: -915.232 where: short stacking energy: -373.618 Base-Backbone interact. energy: -0.458 local terms energy: -386.648247 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -74.578 flat angles P-C4'-P energy: -61.878 tors. eta vs tors. theta energy: -117.915 Dist. restrs. and SS energy: 43.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1178.462992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.462992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.512812 (E_RNA) where: Base-Base interactions energy: -857.963 where: short stacking energy: -357.179 Base-Backbone interact. energy: 1.964 local terms energy: -376.513549 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -76.323 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -104.606 Dist. restrs. and SS energy: 54.050 (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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1166.708196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.708196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.945371 (E_RNA) where: Base-Base interactions energy: -829.322 where: short stacking energy: -361.981 Base-Backbone interact. energy: -0.568 local terms energy: -381.054663 where: bonds (distance) C4'-P energy: -67.104 bonds (distance) P-C4' energy: -68.624 flat angles C4'-P-C4' energy: -75.985 flat angles P-C4'-P energy: -54.245 tors. eta vs tors. theta energy: -115.098 Dist. restrs. and SS energy: 44.237 (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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1103.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.572022 (E_RNA) where: Base-Base interactions energy: -823.015 where: short stacking energy: -337.179 Base-Backbone interact. energy: 3.805 local terms energy: -321.362318 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -100.133 Dist. restrs. and SS energy: 36.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1081.575905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.575905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.187122 (E_RNA) where: Base-Base interactions energy: -783.610 where: short stacking energy: -314.362 Base-Backbone interact. energy: -1.085 local terms energy: -345.491932 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -71.740 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -87.564 Dist. restrs. and SS energy: 48.611 (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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1430.409144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.409144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.863736 (E_RNA) where: Base-Base interactions energy: -1049.124 where: short stacking energy: -421.169 Base-Backbone interact. energy: -1.530 local terms energy: -435.209616 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -92.302 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -133.206 Dist. restrs. and SS energy: 55.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1415.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.471017 (E_RNA) where: Base-Base interactions energy: -1034.978 where: short stacking energy: -418.055 Base-Backbone interact. energy: -1.631 local terms energy: -432.862655 where: bonds (distance) C4'-P energy: -75.554 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -89.117 flat angles P-C4'-P energy: -63.309 tors. eta vs tors. theta energy: -134.263 Dist. restrs. and SS energy: 53.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1347.585005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.585005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.021058 (E_RNA) where: Base-Base interactions energy: -983.763 where: short stacking energy: -406.039 Base-Backbone interact. energy: -2.529 local terms energy: -405.729207 where: bonds (distance) C4'-P energy: -78.049 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -80.374 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -123.266 Dist. restrs. and SS energy: 44.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1340.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.715307 (E_RNA) where: Base-Base interactions energy: -987.177 where: short stacking energy: -417.823 Base-Backbone interact. energy: 3.941 local terms energy: -401.479430 where: bonds (distance) C4'-P energy: -75.254 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -83.282 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -119.501 Dist. restrs. and SS energy: 44.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1334.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.451935 (E_RNA) where: Base-Base interactions energy: -976.072 where: short stacking energy: -388.913 Base-Backbone interact. energy: -0.542 local terms energy: -408.838080 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -65.214 tors. eta vs tors. theta energy: -128.338 Dist. restrs. and SS energy: 51.295 (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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1270.063571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.063571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.752552 (E_RNA) where: Base-Base interactions energy: -930.028 where: short stacking energy: -383.374 Base-Backbone interact. energy: -2.187 local terms energy: -377.537267 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -69.395 flat angles C4'-P-C4' energy: -80.904 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -114.823 Dist. restrs. and SS energy: 39.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1192.394126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.394126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.058352 (E_RNA) where: Base-Base interactions energy: -870.980 where: short stacking energy: -355.328 Base-Backbone interact. energy: -0.694 local terms energy: -368.384683 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -82.994 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -110.630 Dist. restrs. and SS energy: 47.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1182.812365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.812365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.033178 (E_RNA) where: Base-Base interactions energy: -871.357 where: short stacking energy: -344.275 Base-Backbone interact. energy: -1.406 local terms energy: -359.269794 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -116.572 Dist. restrs. and SS energy: 49.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1113.032182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.032182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.695556 (E_RNA) where: Base-Base interactions energy: -830.137 where: short stacking energy: -336.696 Base-Backbone interact. energy: -0.939 local terms energy: -331.619701 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -96.564 Dist. restrs. and SS energy: 49.663 (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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1059.289280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.289280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.852591 (E_RNA) where: Base-Base interactions energy: -780.571 where: short stacking energy: -312.526 Base-Backbone interact. energy: 3.272 local terms energy: -320.554239 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 38.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1446.634388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.634388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.433104 (E_RNA) where: Base-Base interactions energy: -1071.156 where: short stacking energy: -429.394 Base-Backbone interact. energy: 0.991 local terms energy: -429.268417 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -83.851 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -132.160 Dist. restrs. and SS energy: 52.799 (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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1435.578352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.578352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.640062 (E_RNA) where: Base-Base interactions energy: -1058.314 where: short stacking energy: -436.464 Base-Backbone interact. energy: -0.291 local terms energy: -431.034533 where: bonds (distance) C4'-P energy: -81.297 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -87.655 flat angles P-C4'-P energy: -66.582 tors. eta vs tors. theta energy: -128.662 Dist. restrs. and SS energy: 54.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1355.826323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.826323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.037480 (E_RNA) where: Base-Base interactions energy: -988.027 where: short stacking energy: -400.302 Base-Backbone interact. energy: -3.370 local terms energy: -411.640361 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -70.334 flat angles C4'-P-C4' energy: -87.383 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -127.649 Dist. restrs. and SS energy: 47.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1331.801309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.801309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.929838 (E_RNA) where: Base-Base interactions energy: -960.509 where: short stacking energy: -401.705 Base-Backbone interact. energy: 0.073 local terms energy: -415.494220 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -72.905 flat angles C4'-P-C4' energy: -85.035 flat angles P-C4'-P energy: -62.440 tors. eta vs tors. theta energy: -133.522 Dist. restrs. and SS energy: 44.129 (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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1283.049370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.049370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.573004 (E_RNA) where: Base-Base interactions energy: -928.557 where: short stacking energy: -397.524 Base-Backbone interact. energy: -0.005 local terms energy: -402.010970 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -71.277 flat angles C4'-P-C4' energy: -92.734 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -123.173 Dist. restrs. and SS energy: 47.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1282.148316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.148316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.781193 (E_RNA) where: Base-Base interactions energy: -946.335 where: short stacking energy: -374.340 Base-Backbone interact. energy: -2.032 local terms energy: -384.413511 where: bonds (distance) C4'-P energy: -71.162 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -80.360 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -116.944 Dist. restrs. and SS energy: 50.633 (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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1219.210916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.210916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.614966 (E_RNA) where: Base-Base interactions energy: -890.531 where: short stacking energy: -359.901 Base-Backbone interact. energy: -4.298 local terms energy: -378.785759 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -75.714 flat angles C4'-P-C4' energy: -82.337 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -112.356 Dist. restrs. and SS energy: 54.404 (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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1162.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.135487 (E_RNA) where: Base-Base interactions energy: -848.155 where: short stacking energy: -348.606 Base-Backbone interact. energy: -0.279 local terms energy: -361.701509 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -88.219 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -108.253 Dist. restrs. and SS energy: 47.332 (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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1169.559336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.559336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.716441 (E_RNA) where: Base-Base interactions energy: -847.164 where: short stacking energy: -350.390 Base-Backbone interact. energy: -1.285 local terms energy: -367.267360 where: bonds (distance) C4'-P energy: -63.798 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -74.575 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -102.040 Dist. restrs. and SS energy: 46.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1090.960282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.960282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.129165 (E_RNA) where: Base-Base interactions energy: -802.134 where: short stacking energy: -326.813 Base-Backbone interact. energy: 1.408 local terms energy: -339.403178 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -65.743 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -107.437 Dist. restrs. and SS energy: 49.169 (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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1448.585046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.585046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.581975 (E_RNA) where: Base-Base interactions energy: -1043.459 where: short stacking energy: -428.108 Base-Backbone interact. energy: -1.703 local terms energy: -453.420035 where: bonds (distance) C4'-P energy: -83.789 bonds (distance) P-C4' energy: -81.932 flat angles C4'-P-C4' energy: -90.383 flat angles P-C4'-P energy: -64.324 tors. eta vs tors. theta energy: -132.992 Dist. restrs. and SS energy: 49.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1427.207166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.207166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.476852 (E_RNA) where: Base-Base interactions energy: -1057.132 where: short stacking energy: -435.876 Base-Backbone interact. energy: -0.454 local terms energy: -421.891196 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -85.220 flat angles P-C4'-P energy: -62.379 tors. eta vs tors. theta energy: -128.145 Dist. restrs. and SS energy: 52.270 (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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1377.704603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.704603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.578915 (E_RNA) where: Base-Base interactions energy: -1004.029 where: short stacking energy: -412.726 Base-Backbone interact. energy: -2.885 local terms energy: -417.665373 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -81.143 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -131.441 Dist. restrs. and SS energy: 46.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1308.520876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.520876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.003517 (E_RNA) where: Base-Base interactions energy: -965.978 where: short stacking energy: -399.531 Base-Backbone interact. energy: -1.428 local terms energy: -386.597360 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -68.301 flat angles C4'-P-C4' energy: -87.713 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -117.554 Dist. restrs. and SS energy: 45.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1294.202807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.202807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.213824 (E_RNA) where: Base-Base interactions energy: -944.451 where: short stacking energy: -387.065 Base-Backbone interact. energy: -3.382 local terms energy: -395.380753 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -91.389 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -123.888 Dist. restrs. and SS energy: 49.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1276.754862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.754862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.406093 (E_RNA) where: Base-Base interactions energy: -952.577 where: short stacking energy: -371.058 Base-Backbone interact. energy: -1.947 local terms energy: -367.882707 where: bonds (distance) C4'-P energy: -67.699 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -76.490 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -119.159 Dist. restrs. and SS energy: 45.651 (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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1200.607254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.607254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.386688 (E_RNA) where: Base-Base interactions energy: -877.294 where: short stacking energy: -353.107 Base-Backbone interact. energy: -0.493 local terms energy: -363.599154 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -87.068 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -112.028 Dist. restrs. and SS energy: 40.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1205.528171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.528171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.481800 (E_RNA) where: Base-Base interactions energy: -905.781 where: short stacking energy: -366.099 Base-Backbone interact. energy: -1.395 local terms energy: -349.306005 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -116.842 Dist. restrs. and SS energy: 50.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1066.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.973837 (E_RNA) where: Base-Base interactions energy: -785.979 where: short stacking energy: -336.808 Base-Backbone interact. energy: -0.210 local terms energy: -322.784913 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -76.056 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -97.320 Dist. restrs. and SS energy: 42.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -993.115754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.115754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.248090 (E_RNA) where: Base-Base interactions energy: -725.405 where: short stacking energy: -289.641 Base-Backbone interact. energy: 1.905 local terms energy: -302.748112 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -77.785 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: 33.132 (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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1446.816833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.816833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.613078 (E_RNA) where: Base-Base interactions energy: -1053.420 where: short stacking energy: -419.433 Base-Backbone interact. energy: -0.203 local terms energy: -443.990340 where: bonds (distance) C4'-P energy: -72.963 bonds (distance) P-C4' energy: -88.621 flat angles C4'-P-C4' energy: -86.453 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -132.847 Dist. restrs. and SS energy: 50.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1429.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.452671 (E_RNA) where: Base-Base interactions energy: -1047.591 where: short stacking energy: -434.879 Base-Backbone interact. energy: -0.952 local terms energy: -434.909261 where: bonds (distance) C4'-P energy: -81.758 bonds (distance) P-C4' energy: -79.806 flat angles C4'-P-C4' energy: -88.772 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -127.209 Dist. restrs. and SS energy: 53.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1386.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.994590 (E_RNA) where: Base-Base interactions energy: -1017.297 where: short stacking energy: -426.102 Base-Backbone interact. energy: -2.672 local terms energy: -416.025965 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -71.680 flat angles C4'-P-C4' energy: -83.781 flat angles P-C4'-P energy: -62.730 tors. eta vs tors. theta energy: -129.496 Dist. restrs. and SS energy: 49.245 (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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1323.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.773945 (E_RNA) where: Base-Base interactions energy: -958.663 where: short stacking energy: -399.983 Base-Backbone interact. energy: 1.070 local terms energy: -413.180871 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -85.598 flat angles P-C4'-P energy: -61.860 tors. eta vs tors. theta energy: -126.193 Dist. restrs. and SS energy: 47.771 (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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1296.132119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.132119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.061479 (E_RNA) where: Base-Base interactions energy: -950.286 where: short stacking energy: -394.497 Base-Backbone interact. energy: -2.065 local terms energy: -383.710572 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -71.142 flat angles P-C4'-P energy: -63.155 tors. eta vs tors. theta energy: -119.807 Dist. restrs. and SS energy: 39.929 (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: 242 Temperature: 1.150000 Total energy: -1261.787663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.787663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.664202 (E_RNA) where: Base-Base interactions energy: -920.618 where: short stacking energy: -371.574 Base-Backbone interact. energy: -0.781 local terms energy: -386.265446 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -55.708 tors. eta vs tors. theta energy: -113.047 Dist. restrs. and SS energy: 45.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1190.321506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.321506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.141384 (E_RNA) where: Base-Base interactions energy: -873.340 where: short stacking energy: -345.890 Base-Backbone interact. energy: 1.596 local terms energy: -362.396601 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -77.924 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -101.625 Dist. restrs. and SS energy: 43.820 (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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1141.969643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.888431 (E_RNA) where: Base-Base interactions energy: -845.707 where: short stacking energy: -347.587 Base-Backbone interact. energy: 0.365 local terms energy: -344.546345 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -103.225 Dist. restrs. and SS energy: 47.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1067.166580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.166580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.640852 (E_RNA) where: Base-Base interactions energy: -783.458 where: short stacking energy: -320.922 Base-Backbone interact. energy: -0.179 local terms energy: -328.003102 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -102.275 Dist. restrs. and SS energy: 44.474 (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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -978.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.654479 (E_RNA) where: Base-Base interactions energy: -682.235 where: short stacking energy: -286.899 Base-Backbone interact. energy: -2.413 local terms energy: -329.006545 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -74.648 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: 34.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1445.500613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.500613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.211525 (E_RNA) where: Base-Base interactions energy: -1050.306 where: short stacking energy: -424.206 Base-Backbone interact. energy: -5.203 local terms energy: -443.702141 where: bonds (distance) C4'-P energy: -78.493 bonds (distance) P-C4' energy: -76.948 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -59.604 tors. eta vs tors. theta energy: -134.276 Dist. restrs. and SS energy: 53.711 (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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1420.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.853503 (E_RNA) where: Base-Base interactions energy: -1031.870 where: short stacking energy: -426.599 Base-Backbone interact. energy: -0.402 local terms energy: -440.581868 where: bonds (distance) C4'-P energy: -78.284 bonds (distance) P-C4' energy: -79.511 flat angles C4'-P-C4' energy: -91.762 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -135.962 Dist. restrs. and SS energy: 52.267 (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: 243 Temperature: 1.000000 Total energy: -1341.063172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.063172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.895891 (E_RNA) where: Base-Base interactions energy: -970.128 where: short stacking energy: -397.093 Base-Backbone interact. energy: -0.472 local terms energy: -416.295165 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -77.149 flat angles C4'-P-C4' energy: -90.392 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -128.772 Dist. restrs. and SS energy: 45.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1322.456466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.456466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.851464 (E_RNA) where: Base-Base interactions energy: -956.735 where: short stacking energy: -405.570 Base-Backbone interact. energy: -2.084 local terms energy: -411.032365 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -81.780 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -130.523 Dist. restrs. and SS energy: 47.395 (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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1287.498187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.498187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.642836 (E_RNA) where: Base-Base interactions energy: -935.754 where: short stacking energy: -380.784 Base-Backbone interact. energy: 0.436 local terms energy: -401.325198 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -86.647 flat angles P-C4'-P energy: -61.345 tors. eta vs tors. theta energy: -121.996 Dist. restrs. and SS energy: 49.145 (S_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: 243 Temperature: 1.150000 Total energy: -1309.869227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.869227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.109659 (E_RNA) where: Base-Base interactions energy: -954.206 where: short stacking energy: -402.338 Base-Backbone interact. energy: -1.085 local terms energy: -404.817947 where: bonds (distance) C4'-P energy: -76.695 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -80.727 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -130.338 Dist. restrs. and SS energy: 50.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1213.037689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.037689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.127394 (E_RNA) where: Base-Base interactions energy: -860.923 where: short stacking energy: -350.459 Base-Backbone interact. energy: -2.805 local terms energy: -398.399502 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -70.089 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -119.260 Dist. restrs. and SS energy: 49.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1161.507676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.507676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.257870 (E_RNA) where: Base-Base interactions energy: -837.197 where: short stacking energy: -338.544 Base-Backbone interact. energy: -1.174 local terms energy: -368.887439 where: bonds (distance) C4'-P energy: -72.651 bonds (distance) P-C4' energy: -69.307 flat angles C4'-P-C4' energy: -77.103 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -102.328 Dist. restrs. and SS energy: 45.750 (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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1143.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.653581 (E_RNA) where: Base-Base interactions energy: -831.348 where: short stacking energy: -334.196 Base-Backbone interact. energy: -2.752 local terms energy: -355.554205 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -69.611 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -49.403 tors. eta vs tors. theta energy: -102.284 Dist. restrs. and SS energy: 46.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1025.235092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.235092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.538317 (E_RNA) where: Base-Base interactions energy: -734.558 where: short stacking energy: -307.242 Base-Backbone interact. energy: 2.061 local terms energy: -322.041946 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -86.908 Dist. restrs. and SS energy: 29.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1438.239461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.239461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.067686 (E_RNA) where: Base-Base interactions energy: -1041.977 where: short stacking energy: -419.008 Base-Backbone interact. energy: -3.582 local terms energy: -443.508025 where: bonds (distance) C4'-P energy: -78.000 bonds (distance) P-C4' energy: -81.395 flat angles C4'-P-C4' energy: -90.645 flat angles P-C4'-P energy: -61.156 tors. eta vs tors. theta energy: -132.312 Dist. restrs. and SS energy: 50.828 (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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1424.574412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.574412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.215241 (E_RNA) where: Base-Base interactions energy: -1026.269 where: short stacking energy: -431.692 Base-Backbone interact. energy: -2.055 local terms energy: -447.891124 where: bonds (distance) C4'-P energy: -73.049 bonds (distance) P-C4' energy: -79.961 flat angles C4'-P-C4' energy: -97.157 flat angles P-C4'-P energy: -59.387 tors. eta vs tors. theta energy: -138.337 Dist. restrs. and SS energy: 51.641 (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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1360.611955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.611955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.980873 (E_RNA) where: Base-Base interactions energy: -1002.041 where: short stacking energy: -416.054 Base-Backbone interact. energy: -1.762 local terms energy: -404.177508 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -87.968 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -135.485 Dist. restrs. and SS energy: 47.369 (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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1308.873583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.873583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.379336 (E_RNA) where: Base-Base interactions energy: -937.142 where: short stacking energy: -391.415 Base-Backbone interact. energy: -0.133 local terms energy: -414.104357 where: bonds (distance) C4'-P energy: -73.750 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -82.274 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -128.245 Dist. restrs. and SS energy: 42.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1309.348983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.348983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.815895 (E_RNA) where: Base-Base interactions energy: -964.532 where: short stacking energy: -407.303 Base-Backbone interact. energy: -1.806 local terms energy: -392.478094 where: bonds (distance) C4'-P energy: -71.497 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -124.251 Dist. restrs. and SS energy: 49.467 (S_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: -1277.638401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.638401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.171290 (E_RNA) where: Base-Base interactions energy: -927.892 where: short stacking energy: -390.011 Base-Backbone interact. energy: -0.536 local terms energy: -395.743170 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -81.627 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -120.906 Dist. restrs. and SS energy: 46.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1227.734693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.734693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.862245 (E_RNA) where: Base-Base interactions energy: -903.779 where: short stacking energy: -382.145 Base-Backbone interact. energy: 0.036 local terms energy: -374.119179 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -62.176 tors. eta vs tors. theta energy: -112.722 Dist. restrs. and SS energy: 50.128 (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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1179.957469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.957469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.119791 (E_RNA) where: Base-Base interactions energy: -856.239 where: short stacking energy: -345.212 Base-Backbone interact. energy: -1.196 local terms energy: -370.684677 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -111.509 Dist. restrs. and SS energy: 48.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1129.612751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.612751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.253120 (E_RNA) where: Base-Base interactions energy: -833.200 where: short stacking energy: -339.037 Base-Backbone interact. energy: -3.328 local terms energy: -344.724852 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -79.533 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -100.713 Dist. restrs. and SS energy: 51.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -982.069661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.069661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.387254 (E_RNA) where: Base-Base interactions energy: -693.528 where: short stacking energy: -297.578 Base-Backbone interact. energy: 7.871 local terms energy: -326.730348 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -69.288 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: 30.318 (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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1436.261185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.261185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.728123 (E_RNA) where: Base-Base interactions energy: -1051.361 where: short stacking energy: -450.245 Base-Backbone interact. energy: -1.890 local terms energy: -431.477498 where: bonds (distance) C4'-P energy: -74.858 bonds (distance) P-C4' energy: -75.997 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -135.686 Dist. restrs. and SS energy: 48.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1421.740716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.740716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.532993 (E_RNA) where: Base-Base interactions energy: -1031.216 where: short stacking energy: -436.589 Base-Backbone interact. energy: -1.209 local terms energy: -439.107788 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -85.911 flat angles C4'-P-C4' energy: -88.707 flat angles P-C4'-P energy: -60.674 tors. eta vs tors. theta energy: -133.783 Dist. restrs. and SS energy: 49.792 (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: 245 Temperature: 1.000000 Total energy: -1369.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.632707 (E_RNA) where: Base-Base interactions energy: -998.818 where: short stacking energy: -418.094 Base-Backbone interact. energy: 1.853 local terms energy: -419.668156 where: bonds (distance) C4'-P energy: -66.066 bonds (distance) P-C4' energy: -81.588 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -131.801 Dist. restrs. and SS energy: 46.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1365.892338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.892338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.551171 (E_RNA) where: Base-Base interactions energy: -1005.141 where: short stacking energy: -408.883 Base-Backbone interact. energy: -1.414 local terms energy: -409.995586 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -79.785 flat angles P-C4'-P energy: -65.935 tors. eta vs tors. theta energy: -129.974 Dist. restrs. and SS energy: 50.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1300.132624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.411097 (E_RNA) where: Base-Base interactions energy: -939.726 where: short stacking energy: -387.729 Base-Backbone interact. energy: -4.092 local terms energy: -399.593537 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -75.044 flat angles C4'-P-C4' energy: -82.554 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -126.416 Dist. restrs. and SS energy: 43.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1273.367150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.367150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.168066 (E_RNA) where: Base-Base interactions energy: -937.984 where: short stacking energy: -384.201 Base-Backbone interact. energy: -0.515 local terms energy: -381.669116 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -89.441 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -112.314 Dist. restrs. and SS energy: 46.801 (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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1212.840956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.840956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.691509 (E_RNA) where: Base-Base interactions energy: -898.588 where: short stacking energy: -370.618 Base-Backbone interact. energy: 0.821 local terms energy: -365.924499 where: bonds (distance) C4'-P energy: -62.956 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -112.651 Dist. restrs. and SS energy: 50.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1167.679244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.679244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.688329 (E_RNA) where: Base-Base interactions energy: -894.945 where: short stacking energy: -362.383 Base-Backbone interact. energy: 0.700 local terms energy: -319.443818 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -72.910 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -103.208 Dist. restrs. and SS energy: 46.009 (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: 245 Temperature: 1.300000 Total energy: -1113.686528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.686528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.187781 (E_RNA) where: Base-Base interactions energy: -846.539 where: short stacking energy: -345.788 Base-Backbone interact. energy: -0.747 local terms energy: -303.901345 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -99.407 Dist. restrs. and SS energy: 37.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -979.978742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.978742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.325293 (E_RNA) where: Base-Base interactions energy: -717.163 where: short stacking energy: -286.692 Base-Backbone interact. energy: 0.052 local terms energy: -298.214014 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 35.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1438.221967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.221967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.578651 (E_RNA) where: Base-Base interactions energy: -1060.017 where: short stacking energy: -441.503 Base-Backbone interact. energy: 1.011 local terms energy: -427.572687 where: bonds (distance) C4'-P energy: -68.059 bonds (distance) P-C4' energy: -72.827 flat angles C4'-P-C4' energy: -89.711 flat angles P-C4'-P energy: -54.285 tors. eta vs tors. theta energy: -142.690 Dist. restrs. and SS energy: 48.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1401.494683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.494683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.131135 (E_RNA) where: Base-Base interactions energy: -1025.698 where: short stacking energy: -413.278 Base-Backbone interact. energy: -2.715 local terms energy: -423.718259 where: bonds (distance) C4'-P energy: -76.864 bonds (distance) P-C4' energy: -71.231 flat angles C4'-P-C4' energy: -89.702 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -130.918 Dist. restrs. and SS energy: 50.636 (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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1393.561098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.561098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.180350 (E_RNA) where: Base-Base interactions energy: -1014.333 where: short stacking energy: -420.545 Base-Backbone interact. energy: -2.190 local terms energy: -426.657876 where: bonds (distance) C4'-P energy: -77.350 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -60.041 tors. eta vs tors. theta energy: -133.166 Dist. restrs. and SS energy: 49.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1327.235081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.235081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.082064 (E_RNA) where: Base-Base interactions energy: -969.620 where: short stacking energy: -393.227 Base-Backbone interact. energy: -1.978 local terms energy: -406.484081 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -75.540 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -60.744 tors. eta vs tors. theta energy: -128.402 Dist. restrs. and SS energy: 50.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1328.241578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.241578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.126111 (E_RNA) where: Base-Base interactions energy: -961.798 where: short stacking energy: -405.108 Base-Backbone interact. energy: -3.023 local terms energy: -411.304862 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -76.915 flat angles P-C4'-P energy: -61.954 tors. eta vs tors. theta energy: -129.638 Dist. restrs. and SS energy: 47.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1269.263276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.263276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.323147 (E_RNA) where: Base-Base interactions energy: -922.952 where: short stacking energy: -384.748 Base-Backbone interact. energy: -2.253 local terms energy: -395.117434 where: bonds (distance) C4'-P energy: -64.506 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -83.122 flat angles P-C4'-P energy: -58.546 tors. eta vs tors. theta energy: -117.037 Dist. restrs. and SS energy: 51.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1200.236797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.236797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.223337 (E_RNA) where: Base-Base interactions energy: -896.813 where: short stacking energy: -359.434 Base-Backbone interact. energy: -0.505 local terms energy: -360.905199 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -108.570 Dist. restrs. and SS energy: 57.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1188.619669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.619669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.440194 (E_RNA) where: Base-Base interactions energy: -864.383 where: short stacking energy: -356.091 Base-Backbone interact. energy: -0.038 local terms energy: -366.018864 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -74.469 flat angles C4'-P-C4' energy: -80.567 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -102.499 Dist. restrs. and SS energy: 41.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1137.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.665018 (E_RNA) where: Base-Base interactions energy: -822.462 where: short stacking energy: -324.937 Base-Backbone interact. energy: -4.737 local terms energy: -352.465626 where: bonds (distance) C4'-P energy: -68.409 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -100.394 Dist. restrs. and SS energy: 42.279 (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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -980.301251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.301251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.443578 (E_RNA) where: Base-Base interactions energy: -719.656 where: short stacking energy: -297.860 Base-Backbone interact. energy: -0.064 local terms energy: -294.723787 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: 34.142 (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: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1456.402086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.402086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.206331 (E_RNA) where: Base-Base interactions energy: -1067.828 where: short stacking energy: -424.473 Base-Backbone interact. energy: -1.486 local terms energy: -435.891480 where: bonds (distance) C4'-P energy: -74.562 bonds (distance) P-C4' energy: -69.839 flat angles C4'-P-C4' energy: -98.740 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -137.402 Dist. restrs. and SS energy: 48.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1402.176101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.176101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.463874 (E_RNA) where: Base-Base interactions energy: -1034.775 where: short stacking energy: -409.675 Base-Backbone interact. energy: -2.796 local terms energy: -419.893482 where: bonds (distance) C4'-P energy: -65.747 bonds (distance) P-C4' energy: -73.367 flat angles C4'-P-C4' energy: -88.258 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -125.131 Dist. restrs. and SS energy: 55.288 (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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1369.035962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.035962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.353799 (E_RNA) where: Base-Base interactions energy: -1029.847 where: short stacking energy: -425.209 Base-Backbone interact. energy: 0.479 local terms energy: -391.986324 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -71.435 flat angles C4'-P-C4' energy: -79.148 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -123.263 Dist. restrs. and SS energy: 52.318 (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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1337.614419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.614419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.901572 (E_RNA) where: Base-Base interactions energy: -983.335 where: short stacking energy: -409.617 Base-Backbone interact. energy: -0.723 local terms energy: -401.843693 where: bonds (distance) C4'-P energy: -68.822 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -58.933 tors. eta vs tors. theta energy: -127.149 Dist. restrs. and SS energy: 48.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1305.418050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.418050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.900503 (E_RNA) where: Base-Base interactions energy: -961.848 where: short stacking energy: -386.992 Base-Backbone interact. energy: -0.862 local terms energy: -395.190460 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -90.984 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -126.492 Dist. restrs. and SS energy: 52.482 (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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1260.188885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.188885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.084236 (E_RNA) where: Base-Base interactions energy: -908.329 where: short stacking energy: -379.830 Base-Backbone interact. energy: 0.526 local terms energy: -402.280938 where: bonds (distance) C4'-P energy: -76.668 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -87.915 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -120.651 Dist. restrs. and SS energy: 49.895 (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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1245.600195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.600195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.359097 (E_RNA) where: Base-Base interactions energy: -913.539 where: short stacking energy: -380.284 Base-Backbone interact. energy: 2.830 local terms energy: -383.649638 where: bonds (distance) C4'-P energy: -72.767 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -118.845 Dist. restrs. and SS energy: 48.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1177.998418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.998418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.449942 (E_RNA) where: Base-Base interactions energy: -854.402 where: short stacking energy: -359.441 Base-Backbone interact. energy: 0.505 local terms energy: -369.552832 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -121.401 Dist. restrs. and SS energy: 45.452 (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: 247 Temperature: 1.300000 Total energy: -1165.861925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.861925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.119493 (E_RNA) where: Base-Base interactions energy: -872.214 where: short stacking energy: -352.791 Base-Backbone interact. energy: 0.094 local terms energy: -338.999155 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -96.145 Dist. restrs. and SS energy: 45.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1004.539390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.539390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.913707 (E_RNA) where: Base-Base interactions energy: -735.082 where: short stacking energy: -301.562 Base-Backbone interact. energy: -0.227 local terms energy: -305.604277 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -81.254 Dist. restrs. and SS energy: 36.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1458.238570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.238570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.188811 (E_RNA) where: Base-Base interactions energy: -1070.818 where: short stacking energy: -439.839 Base-Backbone interact. energy: 0.469 local terms energy: -440.840100 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -77.602 flat angles C4'-P-C4' energy: -101.947 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -135.080 Dist. restrs. and SS energy: 52.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1386.225373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.225373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.874226 (E_RNA) where: Base-Base interactions energy: -1025.438 where: short stacking energy: -408.122 Base-Backbone interact. energy: -1.915 local terms energy: -410.520926 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -75.379 flat angles C4'-P-C4' energy: -82.143 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -131.604 Dist. restrs. and SS energy: 51.649 (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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1357.075168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.075168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.758800 (E_RNA) where: Base-Base interactions energy: -989.543 where: short stacking energy: -410.577 Base-Backbone interact. energy: 1.162 local terms energy: -410.377507 where: bonds (distance) C4'-P energy: -75.532 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -91.064 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -117.773 Dist. restrs. and SS energy: 41.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1352.625214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.625214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.783764 (E_RNA) where: Base-Base interactions energy: -992.424 where: short stacking energy: -387.024 Base-Backbone interact. energy: -1.201 local terms energy: -410.158883 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -62.136 tors. eta vs tors. theta energy: -131.790 Dist. restrs. and SS energy: 51.159 (S_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: 248 Temperature: 1.100000 Total energy: -1306.768481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.768481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.196012 (E_RNA) where: Base-Base interactions energy: -942.889 where: short stacking energy: -381.440 Base-Backbone interact. energy: -3.581 local terms energy: -410.725909 where: bonds (distance) C4'-P energy: -80.912 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -88.000 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -115.225 Dist. restrs. and SS energy: 50.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1265.349114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.349114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.504236 (E_RNA) where: Base-Base interactions energy: -914.791 where: short stacking energy: -367.876 Base-Backbone interact. energy: -0.698 local terms energy: -400.015466 where: bonds (distance) C4'-P energy: -75.438 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -79.119 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -116.086 Dist. restrs. and SS energy: 50.155 (S_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: 248 Temperature: 1.200000 Total energy: -1232.915849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.915849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.073423 (E_RNA) where: Base-Base interactions energy: -899.003 where: short stacking energy: -366.930 Base-Backbone interact. energy: -0.578 local terms energy: -382.492688 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -87.434 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -112.573 Dist. restrs. and SS energy: 49.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1184.333957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.333957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.664173 (E_RNA) where: Base-Base interactions energy: -848.010 where: short stacking energy: -334.259 Base-Backbone interact. energy: -0.468 local terms energy: -375.185844 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -61.208 tors. eta vs tors. theta energy: -100.198 Dist. restrs. and SS energy: 39.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1166.687778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.687778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.706088 (E_RNA) where: Base-Base interactions energy: -863.104 where: short stacking energy: -351.247 Base-Backbone interact. energy: 3.284 local terms energy: -349.885693 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -68.045 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -99.066 Dist. restrs. and SS energy: 43.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -963.709098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.709098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.282155 (E_RNA) where: Base-Base interactions energy: -689.756 where: short stacking energy: -292.163 Base-Backbone interact. energy: -2.612 local terms energy: -310.913763 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -78.096 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -71.461 Dist. restrs. and SS energy: 39.573 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1437.858922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.858922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.546550 (E_RNA) where: Base-Base interactions energy: -1064.464 where: short stacking energy: -418.519 Base-Backbone interact. energy: -0.268 local terms energy: -425.814815 where: bonds (distance) C4'-P energy: -77.635 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -94.490 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -127.814 Dist. restrs. and SS energy: 52.688 (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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1397.589498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.589498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.532211 (E_RNA) where: Base-Base interactions energy: -1031.677 where: short stacking energy: -419.989 Base-Backbone interact. energy: -0.841 local terms energy: -417.013749 where: bonds (distance) C4'-P energy: -76.874 bonds (distance) P-C4' energy: -72.991 flat angles C4'-P-C4' energy: -88.175 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -123.327 Dist. restrs. and SS energy: 51.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1371.138398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.138398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.737269 (E_RNA) where: Base-Base interactions energy: -1010.411 where: short stacking energy: -417.931 Base-Backbone interact. energy: -0.044 local terms energy: -398.281793 where: bonds (distance) C4'-P energy: -66.392 bonds (distance) P-C4' energy: -71.452 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -123.146 Dist. restrs. and SS energy: 37.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1370.600533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.600533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.725834 (E_RNA) where: Base-Base interactions energy: -1022.983 where: short stacking energy: -405.272 Base-Backbone interact. energy: -1.269 local terms energy: -400.473806 where: bonds (distance) C4'-P energy: -74.229 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -81.715 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -126.441 Dist. restrs. and SS energy: 54.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1303.755880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.755880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.733210 (E_RNA) where: Base-Base interactions energy: -952.579 where: short stacking energy: -386.014 Base-Backbone interact. energy: -0.955 local terms energy: -396.199719 where: bonds (distance) C4'-P energy: -78.190 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -89.633 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -115.897 Dist. restrs. and SS energy: 45.977 (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: 249 Temperature: 1.150000 Total energy: -1271.482979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.482979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.883758 (E_RNA) where: Base-Base interactions energy: -923.411 where: short stacking energy: -364.672 Base-Backbone interact. energy: -2.173 local terms energy: -388.299393 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -82.126 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -108.886 Dist. restrs. and SS energy: 42.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1189.764367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.764367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.105514 (E_RNA) where: Base-Base interactions energy: -886.899 where: short stacking energy: -364.419 Base-Backbone interact. energy: 2.044 local terms energy: -359.251012 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -73.593 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -104.553 Dist. restrs. and SS energy: 54.341 (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: 249 Temperature: 1.250000 Total energy: -1169.345587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.345587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.483079 (E_RNA) where: Base-Base interactions energy: -854.029 where: short stacking energy: -341.602 Base-Backbone interact. energy: -1.677 local terms energy: -360.777047 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -111.325 Dist. restrs. and SS energy: 47.137 (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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1142.342345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.342345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.366280 (E_RNA) where: Base-Base interactions energy: -821.561 where: short stacking energy: -332.736 Base-Backbone interact. energy: 2.361 local terms energy: -365.166610 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -53.742 tors. eta vs tors. theta energy: -105.777 Dist. restrs. and SS energy: 42.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -969.626461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.626461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.667423 (E_RNA) where: Base-Base interactions energy: -714.841 where: short stacking energy: -309.241 Base-Backbone interact. energy: 1.138 local terms energy: -291.964030 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -88.846 Dist. restrs. and SS energy: 36.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1425.587121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.587121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.959138 (E_RNA) where: Base-Base interactions energy: -1038.520 where: short stacking energy: -421.487 Base-Backbone interact. energy: -0.637 local terms energy: -437.802440 where: bonds (distance) C4'-P energy: -79.451 bonds (distance) P-C4' energy: -81.292 flat angles C4'-P-C4' energy: -94.048 flat angles P-C4'-P energy: -59.001 tors. eta vs tors. theta energy: -124.011 Dist. restrs. and SS energy: 51.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1450.269212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.429126 (E_RNA) where: Base-Base interactions energy: -1060.030 where: short stacking energy: -444.778 Base-Backbone interact. energy: -1.945 local terms energy: -441.454457 where: bonds (distance) C4'-P energy: -75.285 bonds (distance) P-C4' energy: -81.077 flat angles C4'-P-C4' energy: -87.109 flat angles P-C4'-P energy: -64.146 tors. eta vs tors. theta energy: -133.837 Dist. restrs. and SS energy: 53.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1396.852212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.852212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.966964 (E_RNA) where: Base-Base interactions energy: -1022.298 where: short stacking energy: -410.154 Base-Backbone interact. energy: -4.033 local terms energy: -420.636734 where: bonds (distance) C4'-P energy: -82.767 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -85.828 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -130.308 Dist. restrs. and SS energy: 50.115 (S_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: 250 Temperature: 1.050000 Total energy: -1327.332303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.332303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.790901 (E_RNA) where: Base-Base interactions energy: -971.560 where: short stacking energy: -405.822 Base-Backbone interact. energy: -1.763 local terms energy: -390.467763 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -83.322 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -122.417 Dist. restrs. and SS energy: 36.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1283.666800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.666800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.328067 (E_RNA) where: Base-Base interactions energy: -954.168 where: short stacking energy: -391.540 Base-Backbone interact. energy: -1.576 local terms energy: -374.584464 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -82.771 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -113.745 Dist. restrs. and SS energy: 46.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1284.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.355346 (E_RNA) where: Base-Base interactions energy: -938.829 where: short stacking energy: -380.430 Base-Backbone interact. energy: 0.161 local terms energy: -388.687032 where: bonds (distance) C4'-P energy: -72.119 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -121.698 Dist. restrs. and SS energy: 43.119 (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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1192.389870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.389870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.024778 (E_RNA) where: Base-Base interactions energy: -903.502 where: short stacking energy: -356.544 Base-Backbone interact. energy: 1.274 local terms energy: -342.796774 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -105.657 Dist. restrs. and SS energy: 52.635 (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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1132.858546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.858546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.345361 (E_RNA) where: Base-Base interactions energy: -867.052 where: short stacking energy: -351.464 Base-Backbone interact. energy: -0.294 local terms energy: -322.999529 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -49.328 tors. eta vs tors. theta energy: -98.049 Dist. restrs. and SS energy: 57.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1146.642685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.282024 (E_RNA) where: Base-Base interactions energy: -851.167 where: short stacking energy: -341.222 Base-Backbone interact. energy: -3.164 local terms energy: -328.950708 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -79.888 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 36.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -996.226767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.226767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.766496 (E_RNA) where: Base-Base interactions energy: -716.202 where: short stacking energy: -290.193 Base-Backbone interact. energy: 0.201 local terms energy: -311.765156 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 31.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1423.620408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.620408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.936672 (E_RNA) where: Base-Base interactions energy: -1050.537 where: short stacking energy: -423.147 Base-Backbone interact. energy: -1.895 local terms energy: -423.504621 where: bonds (distance) C4'-P energy: -73.528 bonds (distance) P-C4' energy: -72.692 flat angles C4'-P-C4' energy: -87.159 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -132.023 Dist. restrs. and SS energy: 52.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1409.321957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.321957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.161003 (E_RNA) where: Base-Base interactions energy: -1023.802 where: short stacking energy: -409.910 Base-Backbone interact. energy: -0.412 local terms energy: -431.946417 where: bonds (distance) C4'-P energy: -74.961 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -123.562 Dist. restrs. and SS energy: 46.839 (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: 251 Temperature: 1.000000 Total energy: -1386.848178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.848178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.403950 (E_RNA) where: Base-Base interactions energy: -1023.939 where: short stacking energy: -411.041 Base-Backbone interact. energy: -0.560 local terms energy: -415.905283 where: bonds (distance) C4'-P energy: -81.698 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -83.900 flat angles P-C4'-P energy: -58.779 tors. eta vs tors. theta energy: -124.778 Dist. restrs. and SS energy: 53.556 (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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1339.601432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.601432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.149181 (E_RNA) where: Base-Base interactions energy: -973.769 where: short stacking energy: -389.682 Base-Backbone interact. energy: -0.981 local terms energy: -403.399392 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -77.180 flat angles C4'-P-C4' energy: -78.713 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -126.932 Dist. restrs. and SS energy: 38.548 (S_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: 251 Temperature: 1.100000 Total energy: -1271.442127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.442127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.312362 (E_RNA) where: Base-Base interactions energy: -933.932 where: short stacking energy: -394.512 Base-Backbone interact. energy: -1.733 local terms energy: -382.646984 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -113.196 Dist. restrs. and SS energy: 46.870 (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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1221.122332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.122332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.636906 (E_RNA) where: Base-Base interactions energy: -889.519 where: short stacking energy: -350.254 Base-Backbone interact. energy: -1.386 local terms energy: -367.731327 where: bonds (distance) C4'-P energy: -67.437 bonds (distance) P-C4' energy: -73.274 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -107.269 Dist. restrs. and SS energy: 37.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1252.453143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.453143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.468710 (E_RNA) where: Base-Base interactions energy: -925.937 where: short stacking energy: -396.301 Base-Backbone interact. energy: 0.737 local terms energy: -374.269079 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -121.108 Dist. restrs. and SS energy: 47.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1211.709271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.709271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.602020 (E_RNA) where: Base-Base interactions energy: -907.231 where: short stacking energy: -371.031 Base-Backbone interact. energy: 1.875 local terms energy: -363.245806 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -78.384 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -110.745 Dist. restrs. and SS energy: 56.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1151.854849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.854849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.312398 (E_RNA) where: Base-Base interactions energy: -861.520 where: short stacking energy: -346.745 Base-Backbone interact. energy: 2.137 local terms energy: -347.929145 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -68.511 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -109.435 Dist. restrs. and SS energy: 55.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1012.959414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.959414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.015266 (E_RNA) where: Base-Base interactions energy: -737.975 where: short stacking energy: -289.134 Base-Backbone interact. energy: -1.488 local terms energy: -314.552700 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -69.994 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -85.606 Dist. restrs. and SS energy: 41.056 (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: 252 Temperature: 0.900000 Total energy: -1422.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.267663 (E_RNA) where: Base-Base interactions energy: -1037.064 where: short stacking energy: -423.441 Base-Backbone interact. energy: -1.833 local terms energy: -434.370375 where: bonds (distance) C4'-P energy: -79.015 bonds (distance) P-C4' energy: -82.102 flat angles C4'-P-C4' energy: -91.473 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -127.618 Dist. restrs. and SS energy: 51.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1434.024712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.024712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.645968 (E_RNA) where: Base-Base interactions energy: -1044.310 where: short stacking energy: -415.872 Base-Backbone interact. energy: -0.013 local terms energy: -439.323278 where: bonds (distance) C4'-P energy: -72.173 bonds (distance) P-C4' energy: -86.426 flat angles C4'-P-C4' energy: -92.335 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -132.055 Dist. restrs. and SS energy: 49.621 (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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1373.812139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.812139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.575658 (E_RNA) where: Base-Base interactions energy: -1015.778 where: short stacking energy: -416.563 Base-Backbone interact. energy: -0.420 local terms energy: -411.378089 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -86.803 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -129.179 Dist. restrs. and SS energy: 53.764 (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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1343.406283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.406283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.708179 (E_RNA) where: Base-Base interactions energy: -984.226 where: short stacking energy: -409.692 Base-Backbone interact. energy: -2.835 local terms energy: -395.647628 where: bonds (distance) C4'-P energy: -82.318 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -122.293 Dist. restrs. and SS energy: 39.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1289.784331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.784331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.567821 (E_RNA) where: Base-Base interactions energy: -947.520 where: short stacking energy: -383.043 Base-Backbone interact. energy: -0.894 local terms energy: -388.154219 where: bonds (distance) C4'-P energy: -73.773 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -119.832 Dist. restrs. and SS energy: 46.783 (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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1252.611503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.611503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.268029 (E_RNA) where: Base-Base interactions energy: -912.317 where: short stacking energy: -379.359 Base-Backbone interact. energy: -0.799 local terms energy: -384.151964 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -81.900 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -112.984 Dist. restrs. and SS energy: 44.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1235.588483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.588483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.630676 (E_RNA) where: Base-Base interactions energy: -920.164 where: short stacking energy: -364.271 Base-Backbone interact. energy: 0.227 local terms energy: -359.693326 where: bonds (distance) C4'-P energy: -75.176 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -76.396 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -108.564 Dist. restrs. and SS energy: 44.042 (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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1207.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.239845 (E_RNA) where: Base-Base interactions energy: -882.789 where: short stacking energy: -366.791 Base-Backbone interact. energy: -1.731 local terms energy: -374.719943 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -80.474 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -120.225 Dist. restrs. and SS energy: 51.304 (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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1028.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.755176 (E_RNA) where: Base-Base interactions energy: -716.939 where: short stacking energy: -301.711 Base-Backbone interact. energy: -0.518 local terms energy: -353.297616 where: bonds (distance) C4'-P energy: -77.167 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -71.487 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -93.699 Dist. restrs. and SS energy: 42.566 (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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1121.077146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.077146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.902984 (E_RNA) where: Base-Base interactions energy: -842.019 where: short stacking energy: -342.751 Base-Backbone interact. energy: -1.060 local terms energy: -324.824043 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -63.050 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -95.319 Dist. restrs. and SS energy: 46.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1422.357015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.357015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.098179 (E_RNA) where: Base-Base interactions energy: -1018.676 where: short stacking energy: -422.380 Base-Backbone interact. energy: -3.276 local terms energy: -451.146303 where: bonds (distance) C4'-P energy: -85.093 bonds (distance) P-C4' energy: -79.554 flat angles C4'-P-C4' energy: -94.419 flat angles P-C4'-P energy: -56.609 tors. eta vs tors. theta energy: -135.471 Dist. restrs. and SS energy: 50.741 (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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1435.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.899279 (E_RNA) where: Base-Base interactions energy: -1050.274 where: short stacking energy: -426.780 Base-Backbone interact. energy: -1.879 local terms energy: -435.746216 where: bonds (distance) C4'-P energy: -85.396 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -88.757 flat angles P-C4'-P energy: -58.581 tors. eta vs tors. theta energy: -131.189 Dist. restrs. and SS energy: 52.222 (S_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: 253 Temperature: 1.000000 Total energy: -1389.101442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.101442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.100851 (E_RNA) where: Base-Base interactions energy: -1014.156 where: short stacking energy: -405.505 Base-Backbone interact. energy: -3.453 local terms energy: -423.491381 where: bonds (distance) C4'-P energy: -76.701 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -86.940 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -133.425 Dist. restrs. and SS energy: 51.999 (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: 253 Temperature: 1.050000 Total energy: -1352.405127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.405127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.340762 (E_RNA) where: Base-Base interactions energy: -972.126 where: short stacking energy: -404.209 Base-Backbone interact. energy: -2.849 local terms energy: -419.366262 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -80.430 flat angles C4'-P-C4' energy: -87.741 flat angles P-C4'-P energy: -57.624 tors. eta vs tors. theta energy: -125.478 Dist. restrs. and SS energy: 41.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1268.600047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.600047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.429054 (E_RNA) where: Base-Base interactions energy: -920.495 where: short stacking energy: -371.321 Base-Backbone interact. energy: -1.626 local terms energy: -396.307384 where: bonds (distance) C4'-P energy: -75.649 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -117.411 Dist. restrs. and SS energy: 49.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1259.306852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.306852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.965725 (E_RNA) where: Base-Base interactions energy: -924.691 where: short stacking energy: -392.098 Base-Backbone interact. energy: 7.584 local terms energy: -386.858621 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -85.994 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -114.381 Dist. restrs. and SS energy: 44.659 (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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1225.742965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.742965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.623849 (E_RNA) where: Base-Base interactions energy: -906.923 where: short stacking energy: -366.653 Base-Backbone interact. energy: 1.739 local terms energy: -366.439885 where: bonds (distance) C4'-P energy: -82.493 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -107.112 Dist. restrs. and SS energy: 45.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1204.076997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.076997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.936591 (E_RNA) where: Base-Base interactions energy: -874.023 where: short stacking energy: -353.296 Base-Backbone interact. energy: -1.209 local terms energy: -365.704348 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -76.796 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -108.728 Dist. restrs. and SS energy: 36.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1042.627627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.627627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.651205 (E_RNA) where: Base-Base interactions energy: -739.881 where: short stacking energy: -305.837 Base-Backbone interact. energy: -1.615 local terms energy: -334.155889 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -72.612 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -92.642 Dist. restrs. and SS energy: 33.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1109.055762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.055762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.024145 (E_RNA) where: Base-Base interactions energy: -814.776 where: short stacking energy: -319.463 Base-Backbone interact. energy: -0.531 local terms energy: -348.717400 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -74.032 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -105.244 Dist. restrs. and SS energy: 54.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1439.594216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.594216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.004472 (E_RNA) where: Base-Base interactions energy: -1049.468 where: short stacking energy: -437.121 Base-Backbone interact. energy: -1.329 local terms energy: -441.207491 where: bonds (distance) C4'-P energy: -78.775 bonds (distance) P-C4' energy: -75.595 flat angles C4'-P-C4' energy: -95.481 flat angles P-C4'-P energy: -59.527 tors. eta vs tors. theta energy: -131.829 Dist. restrs. and SS energy: 52.410 (S_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: 254 Temperature: 0.950000 Total energy: -1392.478271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.478271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.283117 (E_RNA) where: Base-Base interactions energy: -1019.903 where: short stacking energy: -414.292 Base-Backbone interact. energy: -0.046 local terms energy: -425.333922 where: bonds (distance) C4'-P energy: -73.988 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -129.270 Dist. restrs. and SS energy: 52.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1385.999788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.999788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.731214 (E_RNA) where: Base-Base interactions energy: -1017.538 where: short stacking energy: -396.174 Base-Backbone interact. energy: -3.385 local terms energy: -415.808850 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -55.090 tors. eta vs tors. theta energy: -125.672 Dist. restrs. and SS energy: 50.731 (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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1336.491143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.491143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.302221 (E_RNA) where: Base-Base interactions energy: -959.643 where: short stacking energy: -390.133 Base-Backbone interact. energy: -2.180 local terms energy: -415.479531 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -57.881 tors. eta vs tors. theta energy: -123.079 Dist. restrs. and SS energy: 40.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1287.284030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.284030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.397565 (E_RNA) where: Base-Base interactions energy: -930.691 where: short stacking energy: -388.828 Base-Backbone interact. energy: -2.984 local terms energy: -391.722087 where: bonds (distance) C4'-P energy: -70.387 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -81.913 flat angles P-C4'-P energy: -59.381 tors. eta vs tors. theta energy: -120.048 Dist. restrs. and SS energy: 38.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1262.388773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.388773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.339669 (E_RNA) where: Base-Base interactions energy: -916.403 where: short stacking energy: -371.079 Base-Backbone interact. energy: 0.036 local terms energy: -391.973295 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -70.334 flat angles C4'-P-C4' energy: -81.370 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: 45.951 (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: 254 Temperature: 1.200000 Total energy: -1260.938494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.938494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.777236 (E_RNA) where: Base-Base interactions energy: -916.881 where: short stacking energy: -402.225 Base-Backbone interact. energy: -0.134 local terms energy: -392.762694 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -54.749 tors. eta vs tors. theta energy: -122.680 Dist. restrs. and SS energy: 48.839 (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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1208.390621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.390621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.641545 (E_RNA) where: Base-Base interactions energy: -872.648 where: short stacking energy: -367.715 Base-Backbone interact. energy: -1.162 local terms energy: -377.831505 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -65.725 flat angles C4'-P-C4' energy: -81.458 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -110.656 Dist. restrs. and SS energy: 43.251 (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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1135.217243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.217243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.673823 (E_RNA) where: Base-Base interactions energy: -866.734 where: short stacking energy: -332.501 Base-Backbone interact. energy: 8.785 local terms energy: -328.724553 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -111.870 Dist. restrs. and SS energy: 51.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -956.543072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.543072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.886866 (E_RNA) where: Base-Base interactions energy: -666.001 where: short stacking energy: -274.130 Base-Backbone interact. energy: -0.870 local terms energy: -324.016621 where: bonds (distance) C4'-P energy: -65.186 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -80.256 Dist. restrs. and SS energy: 34.344 (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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1418.014560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.014560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.462079 (E_RNA) where: Base-Base interactions energy: -1023.348 where: short stacking energy: -442.431 Base-Backbone interact. energy: -1.066 local terms energy: -447.048625 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -80.096 flat angles C4'-P-C4' energy: -94.728 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -135.533 Dist. restrs. and SS energy: 53.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1415.512002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.512002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.766290 (E_RNA) where: Base-Base interactions energy: -1029.099 where: short stacking energy: -424.316 Base-Backbone interact. energy: 1.014 local terms energy: -440.680853 where: bonds (distance) C4'-P energy: -81.073 bonds (distance) P-C4' energy: -77.008 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -66.561 tors. eta vs tors. theta energy: -133.598 Dist. restrs. and SS energy: 53.254 (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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1386.054667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.054667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.156326 (E_RNA) where: Base-Base interactions energy: -1011.526 where: short stacking energy: -409.161 Base-Backbone interact. energy: -2.994 local terms energy: -423.636540 where: bonds (distance) C4'-P energy: -79.923 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -126.903 Dist. restrs. and SS energy: 52.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1337.853389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.853389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.083042 (E_RNA) where: Base-Base interactions energy: -971.408 where: short stacking energy: -387.933 Base-Backbone interact. energy: -1.411 local terms energy: -413.264082 where: bonds (distance) C4'-P energy: -72.583 bonds (distance) P-C4' energy: -80.637 flat angles C4'-P-C4' energy: -86.073 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -123.642 Dist. restrs. and SS energy: 48.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1325.488779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.488779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.497785 (E_RNA) where: Base-Base interactions energy: -948.542 where: short stacking energy: -393.049 Base-Backbone interact. energy: -0.894 local terms energy: -422.062004 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -80.681 flat angles C4'-P-C4' energy: -87.792 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -126.821 Dist. restrs. and SS energy: 46.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1273.499169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.499169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.797040 (E_RNA) where: Base-Base interactions energy: -934.688 where: short stacking energy: -377.835 Base-Backbone interact. energy: -3.196 local terms energy: -377.912721 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -54.887 tors. eta vs tors. theta energy: -109.449 Dist. restrs. and SS energy: 42.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1177.482239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.406341 (E_RNA) where: Base-Base interactions energy: -856.004 where: short stacking energy: -339.730 Base-Backbone interact. energy: 0.852 local terms energy: -369.254373 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -71.965 flat angles C4'-P-C4' energy: -76.313 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -102.115 Dist. restrs. and SS energy: 46.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1159.461317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.461317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.846929 (E_RNA) where: Base-Base interactions energy: -851.411 where: short stacking energy: -336.777 Base-Backbone interact. energy: -1.095 local terms energy: -357.341289 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -69.578 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -105.794 Dist. restrs. and SS energy: 50.386 (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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1089.177178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.177178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.920702 (E_RNA) where: Base-Base interactions energy: -787.079 where: short stacking energy: -317.258 Base-Backbone interact. energy: 0.058 local terms energy: -337.900047 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -74.779 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -94.029 Dist. restrs. and SS energy: 35.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -980.502960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.502960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.306889 (E_RNA) where: Base-Base interactions energy: -709.764 where: short stacking energy: -289.244 Base-Backbone interact. energy: 4.567 local terms energy: -320.110427 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -86.103 Dist. restrs. and SS energy: 44.804 (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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1422.972015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.972015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.515595 (E_RNA) where: Base-Base interactions energy: -1049.206 where: short stacking energy: -435.035 Base-Backbone interact. energy: -0.591 local terms energy: -428.718815 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -77.850 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -58.772 tors. eta vs tors. theta energy: -132.609 Dist. restrs. and SS energy: 55.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1409.300695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.300695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.745313 (E_RNA) where: Base-Base interactions energy: -1025.508 where: short stacking energy: -430.560 Base-Backbone interact. energy: -1.342 local terms energy: -432.895912 where: bonds (distance) C4'-P energy: -72.740 bonds (distance) P-C4' energy: -82.612 flat angles C4'-P-C4' energy: -85.310 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -133.739 Dist. restrs. and SS energy: 50.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1376.481194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.481194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.004184 (E_RNA) where: Base-Base interactions energy: -995.489 where: short stacking energy: -401.697 Base-Backbone interact. energy: -2.357 local terms energy: -428.158086 where: bonds (distance) C4'-P energy: -75.465 bonds (distance) P-C4' energy: -81.846 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -65.007 tors. eta vs tors. theta energy: -127.950 Dist. restrs. and SS energy: 49.523 (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: 256 Temperature: 1.050000 Total energy: -1358.604067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.604067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.177233 (E_RNA) where: Base-Base interactions energy: -999.532 where: short stacking energy: -402.431 Base-Backbone interact. energy: -2.574 local terms energy: -411.071620 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -85.086 flat angles P-C4'-P energy: -63.875 tors. eta vs tors. theta energy: -131.680 Dist. restrs. and SS energy: 54.573 (S_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: 256 Temperature: 1.100000 Total energy: -1315.004143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.004143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.405850 (E_RNA) where: Base-Base interactions energy: -981.736 where: short stacking energy: -413.083 Base-Backbone interact. energy: -2.091 local terms energy: -377.578907 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -73.399 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -124.538 Dist. restrs. and SS energy: 46.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1285.546769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.546769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.591602 (E_RNA) where: Base-Base interactions energy: -953.684 where: short stacking energy: -381.553 Base-Backbone interact. energy: 5.126 local terms energy: -382.033681 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -118.113 Dist. restrs. and SS energy: 45.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1192.552548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.552548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.936831 (E_RNA) where: Base-Base interactions energy: -880.100 where: short stacking energy: -347.876 Base-Backbone interact. energy: -0.161 local terms energy: -365.676024 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -77.133 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -107.799 Dist. restrs. and SS energy: 53.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1175.017498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.017498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.149432 (E_RNA) where: Base-Base interactions energy: -887.116 where: short stacking energy: -355.546 Base-Backbone interact. energy: -1.457 local terms energy: -341.576076 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -102.842 Dist. restrs. and SS energy: 55.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1118.395284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.395284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.686672 (E_RNA) where: Base-Base interactions energy: -791.218 where: short stacking energy: -323.948 Base-Backbone interact. energy: -0.711 local terms energy: -371.757186 where: bonds (distance) C4'-P energy: -73.908 bonds (distance) P-C4' energy: -66.361 flat angles C4'-P-C4' energy: -76.907 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -98.788 Dist. restrs. and SS energy: 45.291 (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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -974.988033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.988033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.867297 (E_RNA) where: Base-Base interactions energy: -696.741 where: short stacking energy: -289.131 Base-Backbone interact. energy: -1.084 local terms energy: -325.042122 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -86.399 Dist. restrs. and SS energy: 47.879 (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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1417.659724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.659724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.140933 (E_RNA) where: Base-Base interactions energy: -1042.958 where: short stacking energy: -426.774 Base-Backbone interact. energy: -1.957 local terms energy: -423.225843 where: bonds (distance) C4'-P energy: -70.510 bonds (distance) P-C4' energy: -68.247 flat angles C4'-P-C4' energy: -82.620 flat angles P-C4'-P energy: -68.626 tors. eta vs tors. theta energy: -133.222 Dist. restrs. and SS energy: 50.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1403.283663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.283663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.774746 (E_RNA) where: Base-Base interactions energy: -1043.299 where: short stacking energy: -416.048 Base-Backbone interact. energy: 1.385 local terms energy: -414.860333 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -73.606 flat angles C4'-P-C4' energy: -87.590 flat angles P-C4'-P energy: -59.942 tors. eta vs tors. theta energy: -131.079 Dist. restrs. and SS energy: 53.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1352.838414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.838414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.019975 (E_RNA) where: Base-Base interactions energy: -985.639 where: short stacking energy: -401.434 Base-Backbone interact. energy: -0.912 local terms energy: -414.468511 where: bonds (distance) C4'-P energy: -70.408 bonds (distance) P-C4' energy: -70.726 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -131.748 Dist. restrs. and SS energy: 48.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1360.241882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.241882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.057567 (E_RNA) where: Base-Base interactions energy: -994.506 where: short stacking energy: -392.213 Base-Backbone interact. energy: -1.909 local terms energy: -414.642558 where: bonds (distance) C4'-P energy: -82.334 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -87.278 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -122.653 Dist. restrs. and SS energy: 50.816 (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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1329.920733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.920733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.626865 (E_RNA) where: Base-Base interactions energy: -975.229 where: short stacking energy: -395.253 Base-Backbone interact. energy: -1.115 local terms energy: -393.283327 where: bonds (distance) C4'-P energy: -76.359 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -78.705 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -126.586 Dist. restrs. and SS energy: 39.706 (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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1272.375769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.375769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.163116 (E_RNA) where: Base-Base interactions energy: -940.111 where: short stacking energy: -385.309 Base-Backbone interact. energy: -0.029 local terms energy: -380.023292 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -83.932 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -123.233 Dist. restrs. and SS energy: 47.787 (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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1245.769047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.769047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.865220 (E_RNA) where: Base-Base interactions energy: -918.623 where: short stacking energy: -392.414 Base-Backbone interact. energy: 1.555 local terms energy: -379.797369 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -88.157 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -119.271 Dist. restrs. and SS energy: 51.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1150.479149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.479149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.711430 (E_RNA) where: Base-Base interactions energy: -858.126 where: short stacking energy: -348.118 Base-Backbone interact. energy: -0.746 local terms energy: -344.839047 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -72.156 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -107.455 Dist. restrs. and SS energy: 53.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1145.483280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.483280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.618840 (E_RNA) where: Base-Base interactions energy: -862.319 where: short stacking energy: -323.742 Base-Backbone interact. energy: 0.262 local terms energy: -331.561272 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -102.153 Dist. restrs. and SS energy: 48.136 (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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -951.011078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.011078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.140935 (E_RNA) where: Base-Base interactions energy: -693.791 where: short stacking energy: -290.681 Base-Backbone interact. energy: 1.994 local terms energy: -303.343542 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -72.275 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 44.130 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1421.838366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.838366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.683329 (E_RNA) where: Base-Base interactions energy: -1060.076 where: short stacking energy: -425.346 Base-Backbone interact. energy: -1.526 local terms energy: -414.081473 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -76.360 flat angles C4'-P-C4' energy: -84.821 flat angles P-C4'-P energy: -60.143 tors. eta vs tors. theta energy: -124.222 Dist. restrs. and SS energy: 53.845 (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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1399.271168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.271168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.191013 (E_RNA) where: Base-Base interactions energy: -1026.233 where: short stacking energy: -409.675 Base-Backbone interact. energy: -2.339 local terms energy: -420.619768 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -78.852 flat angles P-C4'-P energy: -54.164 tors. eta vs tors. theta energy: -134.471 Dist. restrs. and SS energy: 49.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1373.179722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.179722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.993549 (E_RNA) where: Base-Base interactions energy: -993.846 where: short stacking energy: -398.862 Base-Backbone interact. energy: -0.108 local terms energy: -425.039730 where: bonds (distance) C4'-P energy: -75.852 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -89.051 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -131.778 Dist. restrs. and SS energy: 45.814 (S_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: 258 Temperature: 1.050000 Total energy: -1321.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.265391 (E_RNA) where: Base-Base interactions energy: -961.898 where: short stacking energy: -399.125 Base-Backbone interact. energy: -1.448 local terms energy: -404.919765 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -131.785 Dist. restrs. and SS energy: 47.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1302.355680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.355680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.558581 (E_RNA) where: Base-Base interactions energy: -937.979 where: short stacking energy: -373.014 Base-Backbone interact. energy: -2.969 local terms energy: -405.610629 where: bonds (distance) C4'-P energy: -74.389 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -92.760 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -129.053 Dist. restrs. and SS energy: 44.203 (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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1251.279073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.279073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.652965 (E_RNA) where: Base-Base interactions energy: -899.596 where: short stacking energy: -352.796 Base-Backbone interact. energy: -3.044 local terms energy: -382.012260 where: bonds (distance) C4'-P energy: -71.205 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -79.376 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -106.084 Dist. restrs. and SS energy: 33.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1189.096452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.096452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.374770 (E_RNA) where: Base-Base interactions energy: -865.507 where: short stacking energy: -348.946 Base-Backbone interact. energy: 0.635 local terms energy: -364.502572 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -101.327 Dist. restrs. and SS energy: 40.278 (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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1184.307097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.307097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.696441 (E_RNA) where: Base-Base interactions energy: -870.510 where: short stacking energy: -357.033 Base-Backbone interact. energy: -0.932 local terms energy: -363.253855 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -74.071 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -111.898 Dist. restrs. and SS energy: 50.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1099.797395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.797395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.810094 (E_RNA) where: Base-Base interactions energy: -808.748 where: short stacking energy: -326.007 Base-Backbone interact. energy: 2.091 local terms energy: -340.152907 where: bonds (distance) C4'-P energy: -64.588 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -102.682 Dist. restrs. and SS energy: 47.013 (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: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -951.933661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.933661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.912929 (E_RNA) where: Base-Base interactions energy: -688.846 where: short stacking energy: -286.492 Base-Backbone interact. energy: 1.143 local terms energy: -302.209880 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: 37.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1459.779008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.779008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.578242 (E_RNA) where: Base-Base interactions energy: -1069.929 where: short stacking energy: -434.538 Base-Backbone interact. energy: -2.531 local terms energy: -437.118980 where: bonds (distance) C4'-P energy: -70.302 bonds (distance) P-C4' energy: -82.682 flat angles C4'-P-C4' energy: -94.387 flat angles P-C4'-P energy: -62.249 tors. eta vs tors. theta energy: -127.499 Dist. restrs. and SS energy: 49.799 (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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1408.361609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.361609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.017854 (E_RNA) where: Base-Base interactions energy: -1037.020 where: short stacking energy: -429.292 Base-Backbone interact. energy: -2.307 local terms energy: -420.690626 where: bonds (distance) C4'-P energy: -72.084 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -88.674 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -132.831 Dist. restrs. and SS energy: 51.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1388.310135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.310135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.394325 (E_RNA) where: Base-Base interactions energy: -1022.969 where: short stacking energy: -406.835 Base-Backbone interact. energy: -2.480 local terms energy: -414.945727 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -77.507 flat angles C4'-P-C4' energy: -86.614 flat angles P-C4'-P energy: -50.567 tors. eta vs tors. theta energy: -130.537 Dist. restrs. and SS energy: 52.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1305.831406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.831406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.197994 (E_RNA) where: Base-Base interactions energy: -985.249 where: short stacking energy: -405.746 Base-Backbone interact. energy: -2.155 local terms energy: -373.794069 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -123.157 Dist. restrs. and SS energy: 55.367 (S_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: -1294.151948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.151948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.922749 (E_RNA) where: Base-Base interactions energy: -964.025 where: short stacking energy: -402.900 Base-Backbone interact. energy: -0.618 local terms energy: -376.280225 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -84.527 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -117.974 Dist. restrs. and SS energy: 46.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1222.659437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.659437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.726818 (E_RNA) where: Base-Base interactions energy: -909.400 where: short stacking energy: -364.480 Base-Backbone interact. energy: -2.663 local terms energy: -353.663732 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -110.967 Dist. restrs. and SS energy: 43.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1212.558335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.558335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.653457 (E_RNA) where: Base-Base interactions energy: -891.401 where: short stacking energy: -352.033 Base-Backbone interact. energy: -1.712 local terms energy: -364.540246 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -111.254 Dist. restrs. and SS energy: 45.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1176.830997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.830997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.677686 (E_RNA) where: Base-Base interactions energy: -879.583 where: short stacking energy: -357.124 Base-Backbone interact. energy: 0.281 local terms energy: -354.376205 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -79.341 flat angles C4'-P-C4' energy: -78.565 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -96.066 Dist. restrs. and SS energy: 56.847 (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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1163.579126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.579126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.740769 (E_RNA) where: Base-Base interactions energy: -852.927 where: short stacking energy: -340.063 Base-Backbone interact. energy: -0.232 local terms energy: -364.582555 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -69.654 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -109.428 Dist. restrs. and SS energy: 54.162 (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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -937.663836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.663836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.848523 (E_RNA) where: Base-Base interactions energy: -675.311 where: short stacking energy: -270.755 Base-Backbone interact. energy: 0.057 local terms energy: -301.595143 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -77.854 Dist. restrs. and SS energy: 39.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1443.881521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.881521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.105384 (E_RNA) where: Base-Base interactions energy: -1058.381 where: short stacking energy: -436.909 Base-Backbone interact. energy: -2.581 local terms energy: -437.143624 where: bonds (distance) C4'-P energy: -74.663 bonds (distance) P-C4' energy: -83.921 flat angles C4'-P-C4' energy: -86.640 flat angles P-C4'-P energy: -64.022 tors. eta vs tors. theta energy: -127.898 Dist. restrs. and SS energy: 54.224 (S_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: 260 Temperature: 0.950000 Total energy: -1406.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.739675 (E_RNA) where: Base-Base interactions energy: -1038.416 where: short stacking energy: -416.510 Base-Backbone interact. energy: -2.843 local terms energy: -421.481280 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -80.101 flat angles C4'-P-C4' energy: -84.887 flat angles P-C4'-P energy: -57.819 tors. eta vs tors. theta energy: -126.575 Dist. restrs. and SS energy: 56.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1377.846865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.846865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.654085 (E_RNA) where: Base-Base interactions energy: -1013.836 where: short stacking energy: -418.291 Base-Backbone interact. energy: -3.209 local terms energy: -418.609014 where: bonds (distance) C4'-P energy: -72.418 bonds (distance) P-C4' energy: -76.278 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -66.105 tors. eta vs tors. theta energy: -123.903 Dist. restrs. and SS energy: 57.807 (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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1329.621510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.621510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.529933 (E_RNA) where: Base-Base interactions energy: -954.307 where: short stacking energy: -391.083 Base-Backbone interact. energy: -1.771 local terms energy: -408.452086 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -87.143 flat angles P-C4'-P energy: -59.684 tors. eta vs tors. theta energy: -130.311 Dist. restrs. and SS energy: 34.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1266.679866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.679866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.813408 (E_RNA) where: Base-Base interactions energy: -916.819 where: short stacking energy: -371.792 Base-Backbone interact. energy: -1.464 local terms energy: -389.530251 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -75.685 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -109.738 Dist. restrs. and SS energy: 41.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1239.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.326789 (E_RNA) where: Base-Base interactions energy: -902.104 where: short stacking energy: -374.995 Base-Backbone interact. energy: -0.482 local terms energy: -384.740843 where: bonds (distance) C4'-P energy: -72.972 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -80.599 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -114.930 Dist. restrs. and SS energy: 48.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1179.065298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.065298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.050664 (E_RNA) where: Base-Base interactions energy: -878.879 where: short stacking energy: -363.369 Base-Backbone interact. energy: -1.970 local terms energy: -351.201822 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -76.865 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -104.644 Dist. restrs. and SS energy: 52.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1177.496772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.496772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.825314 (E_RNA) where: Base-Base interactions energy: -865.529 where: short stacking energy: -346.836 Base-Backbone interact. energy: -3.856 local terms energy: -361.440441 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -115.263 Dist. restrs. and SS energy: 53.329 (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: 260 Temperature: 1.300000 Total energy: -1137.601469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.601469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.688560 (E_RNA) where: Base-Base interactions energy: -815.190 where: short stacking energy: -310.428 Base-Backbone interact. energy: 0.844 local terms energy: -358.342323 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -58.569 tors. eta vs tors. theta energy: -101.609 Dist. restrs. and SS energy: 35.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -919.433502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.433502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.245346 (E_RNA) where: Base-Base interactions energy: -664.673 where: short stacking energy: -264.812 Base-Backbone interact. energy: -0.580 local terms energy: -290.993032 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -66.110 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 36.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1448.138207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.138207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.396408 (E_RNA) where: Base-Base interactions energy: -1079.352 where: short stacking energy: -427.105 Base-Backbone interact. energy: -2.168 local terms energy: -420.876302 where: bonds (distance) C4'-P energy: -79.659 bonds (distance) P-C4' energy: -68.847 flat angles C4'-P-C4' energy: -82.895 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -133.605 Dist. restrs. and SS energy: 54.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1403.201727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.201727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.452281 (E_RNA) where: Base-Base interactions energy: -1035.707 where: short stacking energy: -429.678 Base-Backbone interact. energy: -0.780 local terms energy: -413.965366 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -79.450 flat angles P-C4'-P energy: -59.957 tors. eta vs tors. theta energy: -133.233 Dist. restrs. and SS energy: 47.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1398.647440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.882690 (E_RNA) where: Base-Base interactions energy: -1021.789 where: short stacking energy: -410.045 Base-Backbone interact. energy: -2.188 local terms energy: -430.905292 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -87.289 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -61.251 tors. eta vs tors. theta energy: -125.257 Dist. restrs. and SS energy: 56.235 (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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1324.708409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.708409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.310677 (E_RNA) where: Base-Base interactions energy: -960.459 where: short stacking energy: -386.805 Base-Backbone interact. energy: 5.237 local terms energy: -413.088421 where: bonds (distance) C4'-P energy: -74.023 bonds (distance) P-C4' energy: -77.595 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -126.347 Dist. restrs. and SS energy: 43.602 (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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1303.773800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.773800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.385029 (E_RNA) where: Base-Base interactions energy: -950.920 where: short stacking energy: -394.291 Base-Backbone interact. energy: -0.701 local terms energy: -400.763596 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -74.356 flat angles C4'-P-C4' energy: -80.467 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -120.409 Dist. restrs. and SS energy: 48.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1270.464993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.568226 (E_RNA) where: Base-Base interactions energy: -921.274 where: short stacking energy: -396.249 Base-Backbone interact. energy: -1.705 local terms energy: -391.588891 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -73.365 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -124.916 Dist. restrs. and SS energy: 44.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1184.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.341792 (E_RNA) where: Base-Base interactions energy: -876.365 where: short stacking energy: -362.748 Base-Backbone interact. energy: 0.953 local terms energy: -356.929622 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -72.393 flat angles P-C4'-P energy: -54.811 tors. eta vs tors. theta energy: -100.748 Dist. restrs. and SS energy: 47.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1189.638151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.638151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.158892 (E_RNA) where: Base-Base interactions energy: -895.076 where: short stacking energy: -364.055 Base-Backbone interact. energy: 0.517 local terms energy: -341.600175 where: bonds (distance) C4'-P energy: -68.242 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -77.471 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -104.050 Dist. restrs. and SS energy: 46.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1135.327334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.327334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.555915 (E_RNA) where: Base-Base interactions energy: -829.684 where: short stacking energy: -342.539 Base-Backbone interact. energy: -1.051 local terms energy: -341.821586 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -76.216 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -108.894 Dist. restrs. and SS energy: 37.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -973.116103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.116103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.999323 (E_RNA) where: Base-Base interactions energy: -701.603 where: short stacking energy: -289.120 Base-Backbone interact. energy: 0.932 local terms energy: -310.328259 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -78.663 Dist. restrs. and SS energy: 37.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1446.373590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.373590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.099608 (E_RNA) where: Base-Base interactions energy: -1067.129 where: short stacking energy: -415.675 Base-Backbone interact. energy: -1.474 local terms energy: -433.496866 where: bonds (distance) C4'-P energy: -77.704 bonds (distance) P-C4' energy: -74.923 flat angles C4'-P-C4' energy: -90.659 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -133.423 Dist. restrs. and SS energy: 55.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1393.897260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.897260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.389486 (E_RNA) where: Base-Base interactions energy: -1000.242 where: short stacking energy: -415.518 Base-Backbone interact. energy: -4.439 local terms energy: -432.707722 where: bonds (distance) C4'-P energy: -78.048 bonds (distance) P-C4' energy: -81.343 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -61.925 tors. eta vs tors. theta energy: -130.515 Dist. restrs. and SS energy: 43.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1379.347338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.347338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.651084 (E_RNA) where: Base-Base interactions energy: -1025.141 where: short stacking energy: -402.353 Base-Backbone interact. energy: -1.117 local terms energy: -404.392785 where: bonds (distance) C4'-P energy: -74.464 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -76.439 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -130.147 Dist. restrs. and SS energy: 51.304 (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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1299.081529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.081529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.995745 (E_RNA) where: Base-Base interactions energy: -969.063 where: short stacking energy: -390.110 Base-Backbone interact. energy: -0.442 local terms energy: -374.490647 where: bonds (distance) C4'-P energy: -74.488 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -107.415 Dist. restrs. and SS energy: 44.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1295.798173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.798173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.764526 (E_RNA) where: Base-Base interactions energy: -974.938 where: short stacking energy: -390.425 Base-Backbone interact. energy: -2.288 local terms energy: -369.538731 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -78.978 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -117.201 Dist. restrs. and SS energy: 50.966 (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: 262 Temperature: 1.150000 Total energy: -1268.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.560173 (E_RNA) where: Base-Base interactions energy: -939.130 where: short stacking energy: -389.480 Base-Backbone interact. energy: -1.163 local terms energy: -383.267361 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -115.429 Dist. restrs. and SS energy: 55.072 (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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1181.595465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.407742 (E_RNA) where: Base-Base interactions energy: -887.563 where: short stacking energy: -356.161 Base-Backbone interact. energy: 1.564 local terms energy: -340.408314 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -54.450 tors. eta vs tors. theta energy: -109.762 Dist. restrs. and SS energy: 44.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1186.944551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.944551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.142622 (E_RNA) where: Base-Base interactions energy: -878.851 where: short stacking energy: -357.928 Base-Backbone interact. energy: 1.201 local terms energy: -353.492571 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -103.318 Dist. restrs. and SS energy: 44.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1145.119279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.119279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.641448 (E_RNA) where: Base-Base interactions energy: -815.500 where: short stacking energy: -332.707 Base-Backbone interact. energy: 0.971 local terms energy: -368.113134 where: bonds (distance) C4'-P energy: -62.785 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -104.577 Dist. restrs. and SS energy: 37.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1002.600800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.600800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.532904 (E_RNA) where: Base-Base interactions energy: -742.367 where: short stacking energy: -302.192 Base-Backbone interact. energy: 1.862 local terms energy: -311.027461 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -81.739 Dist. restrs. and SS energy: 48.932 (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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1442.709395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.709395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.833150 (E_RNA) where: Base-Base interactions energy: -1054.070 where: short stacking energy: -419.997 Base-Backbone interact. energy: -1.574 local terms energy: -439.188679 where: bonds (distance) C4'-P energy: -84.203 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -86.181 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -137.211 Dist. restrs. and SS energy: 52.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1390.792233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.792233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.598617 (E_RNA) where: Base-Base interactions energy: -1014.537 where: short stacking energy: -414.095 Base-Backbone interact. energy: -1.203 local terms energy: -426.858879 where: bonds (distance) C4'-P energy: -75.904 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -69.955 tors. eta vs tors. theta energy: -129.623 Dist. restrs. and SS energy: 51.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1376.550316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.550316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.700265 (E_RNA) where: Base-Base interactions energy: -992.102 where: short stacking energy: -430.427 Base-Backbone interact. energy: -2.800 local terms energy: -427.798347 where: bonds (distance) C4'-P energy: -75.285 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -135.967 Dist. restrs. and SS energy: 46.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1300.412174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.412174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.624757 (E_RNA) where: Base-Base interactions energy: -944.276 where: short stacking energy: -404.405 Base-Backbone interact. energy: -0.471 local terms energy: -393.878152 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -73.231 flat angles C4'-P-C4' energy: -76.051 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -114.165 Dist. restrs. and SS energy: 38.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1304.651511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.651511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.091530 (E_RNA) where: Base-Base interactions energy: -963.001 where: short stacking energy: -395.760 Base-Backbone interact. energy: 1.574 local terms energy: -392.664437 where: bonds (distance) C4'-P energy: -72.857 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -79.311 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -118.279 Dist. restrs. and SS energy: 49.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1230.618650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.618650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.055512 (E_RNA) where: Base-Base interactions energy: -896.490 where: short stacking energy: -380.911 Base-Backbone interact. energy: 0.226 local terms energy: -381.791000 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -90.230 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -108.912 Dist. restrs. and SS energy: 47.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1219.677556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.677556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.699463 (E_RNA) where: Base-Base interactions energy: -881.764 where: short stacking energy: -364.282 Base-Backbone interact. energy: -1.517 local terms energy: -388.417920 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -79.634 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -109.164 Dist. restrs. and SS energy: 52.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1171.729460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.729460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.131776 (E_RNA) where: Base-Base interactions energy: -854.656 where: short stacking energy: -377.441 Base-Backbone interact. energy: -0.480 local terms energy: -363.995412 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -73.577 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -116.451 Dist. restrs. and SS energy: 47.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1084.196533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.196533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.188968 (E_RNA) where: Base-Base interactions energy: -768.190 where: short stacking energy: -321.308 Base-Backbone interact. energy: -1.520 local terms energy: -342.478296 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -86.036 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -98.076 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1016.839032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.839032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.627325 (E_RNA) where: Base-Base interactions energy: -744.805 where: short stacking energy: -304.892 Base-Backbone interact. energy: -2.625 local terms energy: -307.197816 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -74.556 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -89.229 Dist. restrs. and SS energy: 37.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1419.515912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.515912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.153672 (E_RNA) where: Base-Base interactions energy: -1034.871 where: short stacking energy: -405.640 Base-Backbone interact. energy: -2.536 local terms energy: -430.746296 where: bonds (distance) C4'-P energy: -74.105 bonds (distance) P-C4' energy: -81.373 flat angles C4'-P-C4' energy: -79.285 flat angles P-C4'-P energy: -62.814 tors. eta vs tors. theta energy: -133.170 Dist. restrs. and SS energy: 48.638 (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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1409.000320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.000320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.865301 (E_RNA) where: Base-Base interactions energy: -1025.653 where: short stacking energy: -418.138 Base-Backbone interact. energy: -1.290 local terms energy: -431.922000 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -85.119 flat angles C4'-P-C4' energy: -85.300 flat angles P-C4'-P energy: -66.002 tors. eta vs tors. theta energy: -131.160 Dist. restrs. and SS energy: 49.865 (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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1377.681356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.681356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.218334 (E_RNA) where: Base-Base interactions energy: -1015.907 where: short stacking energy: -416.447 Base-Backbone interact. energy: -2.772 local terms energy: -406.540049 where: bonds (distance) C4'-P energy: -70.577 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -87.743 flat angles P-C4'-P energy: -53.152 tors. eta vs tors. theta energy: -133.140 Dist. restrs. and SS energy: 47.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1316.986601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.986601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.316215 (E_RNA) where: Base-Base interactions energy: -941.865 where: short stacking energy: -397.448 Base-Backbone interact. energy: -2.179 local terms energy: -409.271575 where: bonds (distance) C4'-P energy: -84.332 bonds (distance) P-C4' energy: -72.577 flat angles C4'-P-C4' energy: -81.163 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -117.721 Dist. restrs. and SS energy: 36.330 (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: 264 Temperature: 1.100000 Total energy: -1282.454144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.454144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.015095 (E_RNA) where: Base-Base interactions energy: -938.984 where: short stacking energy: -381.954 Base-Backbone interact. energy: -0.299 local terms energy: -390.731932 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -88.681 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -110.288 Dist. restrs. and SS energy: 47.561 (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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1265.163559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.163559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.393827 (E_RNA) where: Base-Base interactions energy: -918.686 where: short stacking energy: -360.154 Base-Backbone interact. energy: -2.299 local terms energy: -388.407969 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -71.971 flat angles C4'-P-C4' energy: -79.453 flat angles P-C4'-P energy: -53.534 tors. eta vs tors. theta energy: -117.327 Dist. restrs. and SS energy: 44.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1221.893132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.893132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.343271 (E_RNA) where: Base-Base interactions energy: -909.887 where: short stacking energy: -359.466 Base-Backbone interact. energy: -0.776 local terms energy: -361.680403 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -75.355 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -108.964 Dist. restrs. and SS energy: 50.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1182.721913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.721913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.984897 (E_RNA) where: Base-Base interactions energy: -886.467 where: short stacking energy: -359.642 Base-Backbone interact. energy: -0.084 local terms energy: -347.434054 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -52.106 tors. eta vs tors. theta energy: -114.394 Dist. restrs. and SS energy: 51.263 (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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1114.653014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.653014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.294042 (E_RNA) where: Base-Base interactions energy: -811.181 where: short stacking energy: -345.493 Base-Backbone interact. energy: 1.117 local terms energy: -335.230115 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -64.697 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -101.030 Dist. restrs. and SS energy: 30.641 (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: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1012.605825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.605825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.677583 (E_RNA) where: Base-Base interactions energy: -762.319 where: short stacking energy: -309.097 Base-Backbone interact. energy: 1.177 local terms energy: -285.535452 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -89.226 Dist. restrs. and SS energy: 34.072 (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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1432.010582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.010582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.117494 (E_RNA) where: Base-Base interactions energy: -1040.724 where: short stacking energy: -417.653 Base-Backbone interact. energy: -0.716 local terms energy: -440.677763 where: bonds (distance) C4'-P energy: -75.887 bonds (distance) P-C4' energy: -77.675 flat angles C4'-P-C4' energy: -89.069 flat angles P-C4'-P energy: -63.357 tors. eta vs tors. theta energy: -134.690 Dist. restrs. and SS energy: 50.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1414.651545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.651545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.810310 (E_RNA) where: Base-Base interactions energy: -1035.066 where: short stacking energy: -425.867 Base-Backbone interact. energy: -0.108 local terms energy: -432.636770 where: bonds (distance) C4'-P energy: -79.329 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -87.457 flat angles P-C4'-P energy: -59.531 tors. eta vs tors. theta energy: -129.783 Dist. restrs. and SS energy: 53.159 (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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1354.435669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.435669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.943780 (E_RNA) where: Base-Base interactions energy: -987.187 where: short stacking energy: -393.684 Base-Backbone interact. energy: 1.936 local terms energy: -412.692741 where: bonds (distance) C4'-P energy: -74.365 bonds (distance) P-C4' energy: -78.099 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -57.978 tors. eta vs tors. theta energy: -118.080 Dist. restrs. and SS energy: 43.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1302.637778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.637778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.024050 (E_RNA) where: Base-Base interactions energy: -943.684 where: short stacking energy: -387.221 Base-Backbone interact. energy: -0.928 local terms energy: -399.412298 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -89.040 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 41.386 (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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1281.935233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.935233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.812468 (E_RNA) where: Base-Base interactions energy: -932.837 where: short stacking energy: -393.702 Base-Backbone interact. energy: 2.810 local terms energy: -400.785614 where: bonds (distance) C4'-P energy: -62.994 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -83.407 flat angles P-C4'-P energy: -63.584 tors. eta vs tors. theta energy: -119.543 Dist. restrs. and SS energy: 48.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1227.442879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.442879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.645144 (E_RNA) where: Base-Base interactions energy: -894.429 where: short stacking energy: -348.811 Base-Backbone interact. energy: -2.099 local terms energy: -375.117619 where: bonds (distance) C4'-P energy: -75.614 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -80.484 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -107.355 Dist. restrs. and SS energy: 44.202 (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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1228.279218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.279218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.731998 (E_RNA) where: Base-Base interactions energy: -902.953 where: short stacking energy: -358.519 Base-Backbone interact. energy: -1.845 local terms energy: -371.933827 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -121.273 Dist. restrs. and SS energy: 48.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1174.104775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.104775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.511852 (E_RNA) where: Base-Base interactions energy: -871.094 where: short stacking energy: -355.732 Base-Backbone interact. energy: -0.582 local terms energy: -351.835799 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -110.793 Dist. restrs. and SS energy: 49.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1115.412905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.412905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.696628 (E_RNA) where: Base-Base interactions energy: -772.020 where: short stacking energy: -314.514 Base-Backbone interact. energy: -1.971 local terms energy: -369.705488 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -84.128 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -104.656 Dist. restrs. and SS energy: 28.284 (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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1028.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.536410 (E_RNA) where: Base-Base interactions energy: -743.875 where: short stacking energy: -320.516 Base-Backbone interact. energy: 1.330 local terms energy: -326.991410 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 41.363 (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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1437.209349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.209349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.793006 (E_RNA) where: Base-Base interactions energy: -1050.928 where: short stacking energy: -412.327 Base-Backbone interact. energy: -0.262 local terms energy: -440.602574 where: bonds (distance) C4'-P energy: -82.025 bonds (distance) P-C4' energy: -77.101 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -136.746 Dist. restrs. and SS energy: 54.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1396.376737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.376737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.628322 (E_RNA) where: Base-Base interactions energy: -1012.386 where: short stacking energy: -411.888 Base-Backbone interact. energy: -2.121 local terms energy: -425.120985 where: bonds (distance) C4'-P energy: -73.301 bonds (distance) P-C4' energy: -85.948 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -125.437 Dist. restrs. and SS energy: 43.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1340.424588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.424588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.414515 (E_RNA) where: Base-Base interactions energy: -987.460 where: short stacking energy: -407.771 Base-Backbone interact. energy: -0.073 local terms energy: -399.881706 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -128.169 Dist. restrs. and SS energy: 46.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1332.592230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.592230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.233572 (E_RNA) where: Base-Base interactions energy: -984.347 where: short stacking energy: -398.189 Base-Backbone interact. energy: -1.841 local terms energy: -392.045559 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -91.324 flat angles P-C4'-P energy: -62.389 tors. eta vs tors. theta energy: -117.795 Dist. restrs. and SS energy: 45.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1319.550543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.550543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.832922 (E_RNA) where: Base-Base interactions energy: -957.297 where: short stacking energy: -404.540 Base-Backbone interact. energy: -0.623 local terms energy: -408.913434 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -81.786 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -125.177 Dist. restrs. and SS energy: 47.282 (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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1244.013659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.013659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.469625 (E_RNA) where: Base-Base interactions energy: -908.768 where: short stacking energy: -371.331 Base-Backbone interact. energy: -0.191 local terms energy: -380.510106 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -69.926 flat angles C4'-P-C4' energy: -81.719 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -113.025 Dist. restrs. and SS energy: 45.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1224.251612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.251612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.918371 (E_RNA) where: Base-Base interactions energy: -888.412 where: short stacking energy: -367.695 Base-Backbone interact. energy: -1.613 local terms energy: -386.892994 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -119.267 Dist. restrs. and SS energy: 52.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1185.710797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.710797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.333461 (E_RNA) where: Base-Base interactions energy: -867.751 where: short stacking energy: -353.025 Base-Backbone interact. energy: -1.468 local terms energy: -372.114063 where: bonds (distance) C4'-P energy: -72.596 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -115.123 Dist. restrs. and SS energy: 55.623 (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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1082.646884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.646884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.346978 (E_RNA) where: Base-Base interactions energy: -759.438 where: short stacking energy: -307.802 Base-Backbone interact. energy: 2.465 local terms energy: -355.373229 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -84.025 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -98.598 Dist. restrs. and SS energy: 29.700 (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: 266 Temperature: 1.350000 Total energy: -987.320225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.320225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.526782 (E_RNA) where: Base-Base interactions energy: -718.839 where: short stacking energy: -301.642 Base-Backbone interact. energy: 3.332 local terms energy: -308.019223 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: 36.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1422.201702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.201702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.029018 (E_RNA) where: Base-Base interactions energy: -1028.328 where: short stacking energy: -423.570 Base-Backbone interact. energy: 0.871 local terms energy: -440.571649 where: bonds (distance) C4'-P energy: -77.189 bonds (distance) P-C4' energy: -83.723 flat angles C4'-P-C4' energy: -90.491 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -130.614 Dist. restrs. and SS energy: 45.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1402.992193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.992193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.946413 (E_RNA) where: Base-Base interactions energy: -1046.418 where: short stacking energy: -432.807 Base-Backbone interact. energy: -1.599 local terms energy: -400.929396 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -95.160 flat angles P-C4'-P energy: -60.645 tors. eta vs tors. theta energy: -129.466 Dist. restrs. and SS energy: 45.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1337.403704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.403704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.652790 (E_RNA) where: Base-Base interactions energy: -963.721 where: short stacking energy: -406.952 Base-Backbone interact. energy: -1.412 local terms energy: -414.519955 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -82.776 flat angles C4'-P-C4' energy: -81.067 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -124.677 Dist. restrs. and SS energy: 42.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1302.198295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.198295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.143427 (E_RNA) where: Base-Base interactions energy: -940.998 where: short stacking energy: -379.471 Base-Backbone interact. energy: -2.644 local terms energy: -398.501605 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -85.434 flat angles P-C4'-P energy: -56.557 tors. eta vs tors. theta energy: -118.937 Dist. restrs. and SS energy: 39.945 (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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1298.933797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.933797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.578957 (E_RNA) where: Base-Base interactions energy: -949.554 where: short stacking energy: -383.903 Base-Backbone interact. energy: 4.432 local terms energy: -405.457123 where: bonds (distance) C4'-P energy: -68.917 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -81.910 flat angles P-C4'-P energy: -61.371 tors. eta vs tors. theta energy: -115.900 Dist. restrs. and SS energy: 51.645 (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: 267 Temperature: 1.150000 Total energy: -1215.986459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.986459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.166071 (E_RNA) where: Base-Base interactions energy: -886.564 where: short stacking energy: -360.381 Base-Backbone interact. energy: -1.949 local terms energy: -372.653197 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -110.375 Dist. restrs. and SS energy: 45.180 (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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1219.210597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.210597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.133499 (E_RNA) where: Base-Base interactions energy: -904.489 where: short stacking energy: -372.701 Base-Backbone interact. energy: 0.964 local terms energy: -362.607780 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -118.170 Dist. restrs. and SS energy: 46.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1208.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.332859 (E_RNA) where: Base-Base interactions energy: -904.311 where: short stacking energy: -357.678 Base-Backbone interact. energy: 2.296 local terms energy: -355.317510 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -110.000 Dist. restrs. and SS energy: 48.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1083.749393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.749393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.996664 (E_RNA) where: Base-Base interactions energy: -785.056 where: short stacking energy: -314.231 Base-Backbone interact. energy: -1.490 local terms energy: -335.451031 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -74.454 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -95.921 Dist. restrs. and SS energy: 38.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1029.711548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.711548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.615612 (E_RNA) where: Base-Base interactions energy: -728.442 where: short stacking energy: -314.369 Base-Backbone interact. energy: -2.768 local terms energy: -342.405528 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -68.649 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 43.904 (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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1431.037280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.037280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.578851 (E_RNA) where: Base-Base interactions energy: -1031.808 where: short stacking energy: -416.555 Base-Backbone interact. energy: -1.770 local terms energy: -446.000151 where: bonds (distance) C4'-P energy: -88.647 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -84.713 flat angles P-C4'-P energy: -63.874 tors. eta vs tors. theta energy: -130.149 Dist. restrs. and SS energy: 48.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1407.715085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.176909 (E_RNA) where: Base-Base interactions energy: -1022.686 where: short stacking energy: -409.521 Base-Backbone interact. energy: -1.773 local terms energy: -432.717402 where: bonds (distance) C4'-P energy: -78.756 bonds (distance) P-C4' energy: -75.771 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -129.804 Dist. restrs. and SS energy: 49.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1339.514034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.514034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.367901 (E_RNA) where: Base-Base interactions energy: -956.281 where: short stacking energy: -399.545 Base-Backbone interact. energy: 0.321 local terms energy: -427.407810 where: bonds (distance) C4'-P energy: -82.817 bonds (distance) P-C4' energy: -78.478 flat angles C4'-P-C4' energy: -93.915 flat angles P-C4'-P energy: -51.256 tors. eta vs tors. theta energy: -120.941 Dist. restrs. and SS energy: 43.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1303.322297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.322297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.044979 (E_RNA) where: Base-Base interactions energy: -954.809 where: short stacking energy: -419.138 Base-Backbone interact. energy: 0.108 local terms energy: -395.343959 where: bonds (distance) C4'-P energy: -75.353 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -82.575 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -118.732 Dist. restrs. and SS energy: 46.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1298.828010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.828010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.051799 (E_RNA) where: Base-Base interactions energy: -955.286 where: short stacking energy: -387.076 Base-Backbone interact. energy: -2.274 local terms energy: -392.492646 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -87.359 flat angles P-C4'-P energy: -65.515 tors. eta vs tors. theta energy: -120.113 Dist. restrs. and SS energy: 51.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1245.921888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.921888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.245160 (E_RNA) where: Base-Base interactions energy: -927.066 where: short stacking energy: -376.234 Base-Backbone interact. energy: -2.295 local terms energy: -363.884521 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -85.444 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -115.225 Dist. restrs. and SS energy: 47.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1223.833340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.833340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.823698 (E_RNA) where: Base-Base interactions energy: -908.933 where: short stacking energy: -358.646 Base-Backbone interact. energy: -0.589 local terms energy: -359.301769 where: bonds (distance) C4'-P energy: -71.050 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -118.727 Dist. restrs. and SS energy: 44.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1156.092919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.092919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.043768 (E_RNA) where: Base-Base interactions energy: -865.058 where: short stacking energy: -343.751 Base-Backbone interact. energy: 4.853 local terms energy: -351.839324 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -103.493 Dist. restrs. and SS energy: 55.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1070.638789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.638789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.106631 (E_RNA) where: Base-Base interactions energy: -787.758 where: short stacking energy: -319.540 Base-Backbone interact. energy: 1.027 local terms energy: -321.375771 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -64.905 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -93.692 Dist. restrs. and SS energy: 37.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1077.930124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.930124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.748496 (E_RNA) where: Base-Base interactions energy: -799.559 where: short stacking energy: -314.892 Base-Backbone interact. energy: -2.126 local terms energy: -321.064216 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -95.606 Dist. restrs. and SS energy: 44.818 (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: 269 Temperature: 0.900000 Total energy: -1421.250579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.250579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.585638 (E_RNA) where: Base-Base interactions energy: -1036.444 where: short stacking energy: -417.354 Base-Backbone interact. energy: -0.549 local terms energy: -431.592631 where: bonds (distance) C4'-P energy: -78.569 bonds (distance) P-C4' energy: -76.619 flat angles C4'-P-C4' energy: -90.211 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -131.474 Dist. restrs. and SS energy: 47.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1411.399422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.399422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.311434 (E_RNA) where: Base-Base interactions energy: -1025.089 where: short stacking energy: -421.029 Base-Backbone interact. energy: -0.931 local terms energy: -434.291434 where: bonds (distance) C4'-P energy: -78.217 bonds (distance) P-C4' energy: -81.826 flat angles C4'-P-C4' energy: -84.151 flat angles P-C4'-P energy: -58.399 tors. eta vs tors. theta energy: -131.699 Dist. restrs. and SS energy: 48.912 (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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1355.713530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.713530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.179734 (E_RNA) where: Base-Base interactions energy: -970.078 where: short stacking energy: -408.005 Base-Backbone interact. energy: 0.299 local terms energy: -424.401059 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -78.148 flat angles C4'-P-C4' energy: -82.820 flat angles P-C4'-P energy: -68.245 tors. eta vs tors. theta energy: -129.535 Dist. restrs. and SS energy: 38.466 (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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1325.568509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.568509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.643837 (E_RNA) where: Base-Base interactions energy: -967.131 where: short stacking energy: -389.638 Base-Backbone interact. energy: -2.657 local terms energy: -404.856582 where: bonds (distance) C4'-P energy: -70.466 bonds (distance) P-C4' energy: -71.319 flat angles C4'-P-C4' energy: -86.703 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -120.502 Dist. restrs. and SS energy: 49.075 (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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1290.418790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.418790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.622738 (E_RNA) where: Base-Base interactions energy: -953.937 where: short stacking energy: -383.062 Base-Backbone interact. energy: -1.313 local terms energy: -384.373129 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -81.757 flat angles P-C4'-P energy: -52.229 tors. eta vs tors. theta energy: -117.416 Dist. restrs. and SS energy: 49.204 (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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1268.311081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.311081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.879475 (E_RNA) where: Base-Base interactions energy: -936.956 where: short stacking energy: -366.274 Base-Backbone interact. energy: -0.615 local terms energy: -378.308660 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -77.784 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -118.521 Dist. restrs. and SS energy: 47.568 (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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1234.896994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.896994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.447048 (E_RNA) where: Base-Base interactions energy: -920.818 where: short stacking energy: -369.904 Base-Backbone interact. energy: -0.523 local terms energy: -357.106110 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -80.917 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -115.342 Dist. restrs. and SS energy: 43.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1126.214356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.214356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.781163 (E_RNA) where: Base-Base interactions energy: -816.458 where: short stacking energy: -329.668 Base-Backbone interact. energy: 1.150 local terms energy: -348.473307 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -67.151 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -107.067 Dist. restrs. and SS energy: 37.567 (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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1143.109640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.109640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.499424 (E_RNA) where: Base-Base interactions energy: -840.104 where: short stacking energy: -328.710 Base-Backbone interact. energy: -1.494 local terms energy: -352.901648 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -116.252 Dist. restrs. and SS energy: 51.390 (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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1040.457754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.457754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.960022 (E_RNA) where: Base-Base interactions energy: -766.711 where: short stacking energy: -300.195 Base-Backbone interact. energy: -2.410 local terms energy: -314.838499 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -93.934 Dist. restrs. and SS energy: 43.502 (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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1432.813532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.813532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.139293 (E_RNA) where: Base-Base interactions energy: -1039.181 where: short stacking energy: -417.420 Base-Backbone interact. energy: -1.321 local terms energy: -447.637068 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -83.618 flat angles C4'-P-C4' energy: -86.844 flat angles P-C4'-P energy: -66.449 tors. eta vs tors. theta energy: -132.975 Dist. restrs. and SS energy: 55.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1413.768807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.768807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.436650 (E_RNA) where: Base-Base interactions energy: -1040.840 where: short stacking energy: -421.880 Base-Backbone interact. energy: -1.812 local terms energy: -427.784504 where: bonds (distance) C4'-P energy: -76.186 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -88.411 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -130.084 Dist. restrs. and SS energy: 56.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1343.780605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.780605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.249424 (E_RNA) where: Base-Base interactions energy: -981.925 where: short stacking energy: -400.002 Base-Backbone interact. energy: -2.114 local terms energy: -414.209930 where: bonds (distance) C4'-P energy: -82.653 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -82.510 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -128.045 Dist. restrs. and SS energy: 54.469 (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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1327.181683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.162769 (E_RNA) where: Base-Base interactions energy: -972.663 where: short stacking energy: -398.678 Base-Backbone interact. energy: -2.024 local terms energy: -395.475233 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -88.111 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -122.437 Dist. restrs. and SS energy: 42.981 (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: 270 Temperature: 1.100000 Total energy: -1288.026961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.026961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.758968 (E_RNA) where: Base-Base interactions energy: -945.682 where: short stacking energy: -403.520 Base-Backbone interact. energy: -1.744 local terms energy: -386.332722 where: bonds (distance) C4'-P energy: -67.242 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -128.362 Dist. restrs. and SS energy: 45.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1282.169812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.169812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.432441 (E_RNA) where: Base-Base interactions energy: -949.816 where: short stacking energy: -373.786 Base-Backbone interact. energy: -2.274 local terms energy: -377.341564 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -122.399 Dist. restrs. and SS energy: 47.263 (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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1247.390820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.390820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.274448 (E_RNA) where: Base-Base interactions energy: -912.898 where: short stacking energy: -389.684 Base-Backbone interact. energy: -0.834 local terms energy: -375.542298 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -121.004 Dist. restrs. and SS energy: 41.884 (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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1138.635174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.635174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.674947 (E_RNA) where: Base-Base interactions energy: -834.473 where: short stacking energy: -324.982 Base-Backbone interact. energy: -2.604 local terms energy: -333.598647 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -94.508 Dist. restrs. and SS energy: 32.040 (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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1165.312047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.312047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.068268 (E_RNA) where: Base-Base interactions energy: -865.262 where: short stacking energy: -356.054 Base-Backbone interact. energy: 1.961 local terms energy: -341.767208 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -111.920 Dist. restrs. and SS energy: 39.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1033.028835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.028835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.063117 (E_RNA) where: Base-Base interactions energy: -744.883 where: short stacking energy: -308.334 Base-Backbone interact. energy: -2.447 local terms energy: -325.733053 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -97.613 Dist. restrs. and SS energy: 40.034 (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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1415.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.206036 (E_RNA) where: Base-Base interactions energy: -1029.772 where: short stacking energy: -410.141 Base-Backbone interact. energy: -1.078 local terms energy: -434.355539 where: bonds (distance) C4'-P energy: -80.653 bonds (distance) P-C4' energy: -76.286 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -128.837 Dist. restrs. and SS energy: 50.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1392.621742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.621742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.182572 (E_RNA) where: Base-Base interactions energy: -1020.378 where: short stacking energy: -413.030 Base-Backbone interact. energy: -2.487 local terms energy: -420.316980 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -130.765 Dist. restrs. and SS energy: 50.561 (S_DIST_RNA) chem. 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: -1334.379217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.379217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.220969 (E_RNA) where: Base-Base interactions energy: -998.417 where: short stacking energy: -400.496 Base-Backbone interact. energy: -1.370 local terms energy: -388.434197 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -71.391 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -124.154 Dist. restrs. and SS energy: 53.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1338.804523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.804523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.939494 (E_RNA) where: Base-Base interactions energy: -995.615 where: short stacking energy: -406.299 Base-Backbone interact. energy: 0.758 local terms energy: -387.082809 where: bonds (distance) C4'-P energy: -62.549 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -83.281 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -125.446 Dist. restrs. and SS energy: 43.135 (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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1307.105869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.105869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.456660 (E_RNA) where: Base-Base interactions energy: -939.177 where: short stacking energy: -396.677 Base-Backbone interact. energy: -2.293 local terms energy: -401.985999 where: bonds (distance) C4'-P energy: -71.911 bonds (distance) P-C4' energy: -76.822 flat angles C4'-P-C4' energy: -81.044 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -121.099 Dist. restrs. and SS energy: 36.351 (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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1249.343121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.343121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.311145 (E_RNA) where: Base-Base interactions energy: -926.524 where: short stacking energy: -378.074 Base-Backbone interact. energy: 2.619 local terms energy: -367.406916 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -112.660 Dist. restrs. and SS energy: 41.968 (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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1222.346138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.346138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.276761 (E_RNA) where: Base-Base interactions energy: -888.755 where: short stacking energy: -367.303 Base-Backbone interact. energy: -1.507 local terms energy: -376.014454 where: bonds (distance) C4'-P energy: -68.388 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -77.237 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -113.908 Dist. restrs. and SS energy: 43.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1199.298540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.298540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.333516 (E_RNA) where: Base-Base interactions energy: -866.483 where: short stacking energy: -365.670 Base-Backbone interact. energy: 1.103 local terms energy: -377.953622 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -110.861 Dist. restrs. and SS energy: 44.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1082.909120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.909120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.198023 (E_RNA) where: Base-Base interactions energy: -784.050 where: short stacking energy: -322.176 Base-Backbone interact. energy: 2.412 local terms energy: -341.560617 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: 40.289 (S_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: 271 Temperature: 1.350000 Total energy: -1036.648575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.648575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.230991 (E_RNA) where: Base-Base interactions energy: -739.874 where: short stacking energy: -331.132 Base-Backbone interact. energy: -2.234 local terms energy: -336.122928 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -102.600 Dist. restrs. and SS energy: 41.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1435.417465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.417465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.498744 (E_RNA) where: Base-Base interactions energy: -1063.005 where: short stacking energy: -437.868 Base-Backbone interact. energy: -3.360 local terms energy: -423.133663 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -74.709 flat angles C4'-P-C4' energy: -86.502 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -133.729 Dist. restrs. and SS energy: 54.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1417.947407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.947407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.738450 (E_RNA) where: Base-Base interactions energy: -1035.566 where: short stacking energy: -426.100 Base-Backbone interact. energy: -1.966 local terms energy: -426.206328 where: bonds (distance) C4'-P energy: -75.087 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -90.046 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -131.592 Dist. restrs. and SS energy: 45.791 (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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1361.865878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.865878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.903482 (E_RNA) where: Base-Base interactions energy: -994.001 where: short stacking energy: -408.989 Base-Backbone interact. energy: -0.805 local terms energy: -418.096823 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -77.397 flat angles C4'-P-C4' energy: -85.265 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -130.697 Dist. restrs. and SS energy: 51.038 (S_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: 272 Temperature: 1.050000 Total energy: -1334.111659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.111659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.514970 (E_RNA) where: Base-Base interactions energy: -959.606 where: short stacking energy: -400.933 Base-Backbone interact. energy: -0.604 local terms energy: -423.305742 where: bonds (distance) C4'-P energy: -76.892 bonds (distance) P-C4' energy: -78.915 flat angles C4'-P-C4' energy: -79.543 flat angles P-C4'-P energy: -66.021 tors. eta vs tors. theta energy: -121.934 Dist. restrs. and SS energy: 49.403 (S_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: 272 Temperature: 1.100000 Total energy: -1292.333164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.333164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.081614 (E_RNA) where: Base-Base interactions energy: -944.279 where: short stacking energy: -372.837 Base-Backbone interact. energy: 2.103 local terms energy: -385.905709 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -121.419 Dist. restrs. and SS energy: 35.748 (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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1291.377804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.377804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.223711 (E_RNA) where: Base-Base interactions energy: -956.320 where: short stacking energy: -381.994 Base-Backbone interact. energy: -1.195 local terms energy: -378.708656 where: bonds (distance) C4'-P energy: -68.067 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -120.140 Dist. restrs. and SS energy: 44.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1237.902296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.902296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.547647 (E_RNA) where: Base-Base interactions energy: -910.346 where: short stacking energy: -374.403 Base-Backbone interact. energy: 2.696 local terms energy: -372.897239 where: bonds (distance) C4'-P energy: -75.292 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -118.081 Dist. restrs. and SS energy: 42.645 (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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1231.833651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.833651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.437954 (E_RNA) where: Base-Base interactions energy: -919.242 where: short stacking energy: -373.036 Base-Backbone interact. energy: 0.836 local terms energy: -366.031520 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -73.328 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -115.260 Dist. restrs. and SS energy: 52.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1069.261415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.261415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.772659 (E_RNA) where: Base-Base interactions energy: -762.271 where: short stacking energy: -328.660 Base-Backbone interact. energy: 1.487 local terms energy: -339.988653 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -96.047 Dist. restrs. and SS energy: 31.511 (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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1037.065434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.065434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.060508 (E_RNA) where: Base-Base interactions energy: -757.866 where: short stacking energy: -299.047 Base-Backbone interact. energy: -1.414 local terms energy: -316.780800 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: 38.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1428.338295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.338295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.029126 (E_RNA) where: Base-Base interactions energy: -1045.325 where: short stacking energy: -419.278 Base-Backbone interact. energy: -1.050 local terms energy: -430.654329 where: bonds (distance) C4'-P energy: -69.127 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -89.903 flat angles P-C4'-P energy: -64.341 tors. eta vs tors. theta energy: -133.845 Dist. restrs. and SS energy: 48.691 (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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1420.414888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.414888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.055172 (E_RNA) where: Base-Base interactions energy: -1044.165 where: short stacking energy: -429.465 Base-Backbone interact. energy: -0.671 local terms energy: -423.219694 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -73.574 flat angles C4'-P-C4' energy: -89.115 flat angles P-C4'-P energy: -58.195 tors. eta vs tors. theta energy: -132.709 Dist. restrs. and SS energy: 47.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1340.247392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.247392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.939415 (E_RNA) where: Base-Base interactions energy: -973.118 where: short stacking energy: -402.576 Base-Backbone interact. energy: -1.560 local terms energy: -409.261538 where: bonds (distance) C4'-P energy: -69.695 bonds (distance) P-C4' energy: -74.510 flat angles C4'-P-C4' energy: -86.951 flat angles P-C4'-P energy: -54.906 tors. eta vs tors. theta energy: -123.200 Dist. restrs. and SS energy: 43.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1344.574803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.574803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.683430 (E_RNA) where: Base-Base interactions energy: -999.742 where: short stacking energy: -404.957 Base-Backbone interact. energy: 0.770 local terms energy: -399.711471 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -76.948 flat angles C4'-P-C4' energy: -87.104 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -125.939 Dist. restrs. and SS energy: 54.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1297.245803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.245803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.743449 (E_RNA) where: Base-Base interactions energy: -937.610 where: short stacking energy: -390.777 Base-Backbone interact. energy: -1.668 local terms energy: -396.465332 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -77.748 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -124.375 Dist. restrs. and SS energy: 38.498 (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: 273 Temperature: 1.150000 Total energy: -1241.529010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.529010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.185527 (E_RNA) where: Base-Base interactions energy: -892.826 where: short stacking energy: -378.176 Base-Backbone interact. energy: -1.404 local terms energy: -393.955511 where: bonds (distance) C4'-P energy: -68.309 bonds (distance) P-C4' energy: -71.162 flat angles C4'-P-C4' energy: -86.747 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -112.600 Dist. restrs. and SS energy: 46.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1264.374068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.374068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.309486 (E_RNA) where: Base-Base interactions energy: -921.432 where: short stacking energy: -386.108 Base-Backbone interact. energy: -2.635 local terms energy: -385.243176 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -122.913 Dist. restrs. and SS energy: 44.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1200.720835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.720835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.018706 (E_RNA) where: Base-Base interactions energy: -876.446 where: short stacking energy: -350.355 Base-Backbone interact. energy: -0.435 local terms energy: -369.138513 where: bonds (distance) C4'-P energy: -66.950 bonds (distance) P-C4' energy: -72.955 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -108.767 Dist. restrs. and SS energy: 45.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1054.683169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.683169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.768556 (E_RNA) where: Base-Base interactions energy: -756.027 where: short stacking energy: -331.628 Base-Backbone interact. energy: -0.485 local terms energy: -327.256075 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -74.448 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -94.677 Dist. restrs. and SS energy: 29.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1015.293195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.293195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.941725 (E_RNA) where: Base-Base interactions energy: -754.297 where: short stacking energy: -280.593 Base-Backbone interact. energy: -1.714 local terms energy: -297.930870 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -81.093 Dist. restrs. and SS energy: 38.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1433.372198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.372198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.687708 (E_RNA) where: Base-Base interactions energy: -1048.365 where: short stacking energy: -413.127 Base-Backbone interact. energy: -1.471 local terms energy: -435.851437 where: bonds (distance) C4'-P energy: -80.312 bonds (distance) P-C4' energy: -80.559 flat angles C4'-P-C4' energy: -83.626 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -133.121 Dist. restrs. and SS energy: 52.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1396.736758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.736758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.528913 (E_RNA) where: Base-Base interactions energy: -1020.105 where: short stacking energy: -415.424 Base-Backbone interact. energy: -2.315 local terms energy: -429.109337 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -82.951 flat angles C4'-P-C4' energy: -87.912 flat angles P-C4'-P energy: -63.727 tors. eta vs tors. theta energy: -129.476 Dist. restrs. and SS energy: 54.792 (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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1353.508026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.508026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.460092 (E_RNA) where: Base-Base interactions energy: -985.598 where: short stacking energy: -408.584 Base-Backbone interact. energy: -2.891 local terms energy: -409.970884 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -75.900 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -63.616 tors. eta vs tors. theta energy: -123.965 Dist. restrs. and SS energy: 44.952 (S_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: 274 Temperature: 1.050000 Total energy: -1325.651953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.651953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.037974 (E_RNA) where: Base-Base interactions energy: -966.990 where: short stacking energy: -397.926 Base-Backbone interact. energy: -1.588 local terms energy: -405.459029 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -72.086 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -112.320 Dist. restrs. and SS energy: 48.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1305.145018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.145018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.983956 (E_RNA) where: Base-Base interactions energy: -930.359 where: short stacking energy: -383.521 Base-Backbone interact. energy: -2.113 local terms energy: -411.511660 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -74.225 flat angles C4'-P-C4' energy: -82.157 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -121.605 Dist. restrs. and SS energy: 38.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1261.379315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.379315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.033641 (E_RNA) where: Base-Base interactions energy: -960.075 where: short stacking energy: -380.752 Base-Backbone interact. energy: 1.132 local terms energy: -350.089994 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -75.373 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -114.270 Dist. restrs. and SS energy: 47.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1265.168520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.168520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.473345 (E_RNA) where: Base-Base interactions energy: -917.528 where: short stacking energy: -371.077 Base-Backbone interact. energy: 0.482 local terms energy: -389.427128 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -67.872 flat angles C4'-P-C4' energy: -84.964 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -123.740 Dist. restrs. and SS energy: 41.305 (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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1205.259461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.259461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.549246 (E_RNA) where: Base-Base interactions energy: -882.047 where: short stacking energy: -347.018 Base-Backbone interact. energy: -2.703 local terms energy: -361.798962 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -69.058 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -111.515 Dist. restrs. and SS energy: 41.290 (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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1032.921182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.921182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.114248 (E_RNA) where: Base-Base interactions energy: -751.587 where: short stacking energy: -291.378 Base-Backbone interact. energy: 0.691 local terms energy: -314.218065 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -83.809 Dist. restrs. and SS energy: 32.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1008.532932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.532932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.392868 (E_RNA) where: Base-Base interactions energy: -720.093 where: short stacking energy: -316.579 Base-Backbone interact. energy: -1.084 local terms energy: -331.216413 where: bonds (distance) C4'-P energy: -66.248 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: 43.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1443.634051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.634051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.888252 (E_RNA) where: Base-Base interactions energy: -1064.764 where: short stacking energy: -415.262 Base-Backbone interact. energy: -2.082 local terms energy: -427.042106 where: bonds (distance) C4'-P energy: -76.539 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -89.059 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -131.018 Dist. restrs. and SS energy: 50.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1407.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.048120 (E_RNA) where: Base-Base interactions energy: -1008.718 where: short stacking energy: -412.731 Base-Backbone interact. energy: -3.888 local terms energy: -444.441912 where: bonds (distance) C4'-P energy: -79.820 bonds (distance) P-C4' energy: -77.502 flat angles C4'-P-C4' energy: -90.944 flat angles P-C4'-P energy: -71.134 tors. eta vs tors. theta energy: -125.042 Dist. restrs. and SS energy: 49.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1360.638576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.638576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.898141 (E_RNA) where: Base-Base interactions energy: -977.131 where: short stacking energy: -406.819 Base-Backbone interact. energy: -3.622 local terms energy: -419.144471 where: bonds (distance) C4'-P energy: -75.678 bonds (distance) P-C4' energy: -73.982 flat angles C4'-P-C4' energy: -80.290 flat angles P-C4'-P energy: -62.769 tors. eta vs tors. theta energy: -126.426 Dist. restrs. and SS energy: 39.260 (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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1307.507358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.507358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.676863 (E_RNA) where: Base-Base interactions energy: -956.364 where: short stacking energy: -377.006 Base-Backbone interact. energy: 1.876 local terms energy: -387.189310 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -85.015 flat angles P-C4'-P energy: -55.001 tors. eta vs tors. theta energy: -117.152 Dist. restrs. and SS energy: 34.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1303.839313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.839313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.675889 (E_RNA) where: Base-Base interactions energy: -952.356 where: short stacking energy: -378.925 Base-Backbone interact. energy: -1.751 local terms energy: -400.569106 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -76.594 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -122.645 Dist. restrs. and SS energy: 50.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1286.341579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.341579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.253555 (E_RNA) where: Base-Base interactions energy: -932.824 where: short stacking energy: -370.930 Base-Backbone interact. energy: -2.338 local terms energy: -394.092028 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -124.280 Dist. restrs. and SS energy: 42.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1236.347350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.347350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.445357 (E_RNA) where: Base-Base interactions energy: -906.045 where: short stacking energy: -385.423 Base-Backbone interact. energy: -0.635 local terms energy: -372.765027 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -111.603 Dist. restrs. and SS energy: 43.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1211.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.512916 (E_RNA) where: Base-Base interactions energy: -900.848 where: short stacking energy: -348.776 Base-Backbone interact. energy: -3.701 local terms energy: -349.963272 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -111.060 Dist. restrs. and SS energy: 43.194 (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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1007.186916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.835780 (E_RNA) where: Base-Base interactions energy: -710.108 where: short stacking energy: -291.061 Base-Backbone interact. energy: -1.927 local terms energy: -336.800859 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -77.221 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -84.663 Dist. restrs. and SS energy: 41.649 (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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1045.474754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.474754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.061428 (E_RNA) where: Base-Base interactions energy: -774.419 where: short stacking energy: -338.221 Base-Backbone interact. energy: 3.814 local terms energy: -314.456751 where: bonds (distance) C4'-P energy: -61.833 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -99.053 Dist. restrs. and SS energy: 39.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1438.969402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.969402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.578666 (E_RNA) where: Base-Base interactions energy: -1048.408 where: short stacking energy: -427.617 Base-Backbone interact. energy: -4.510 local terms energy: -437.660552 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -73.910 flat angles C4'-P-C4' energy: -91.472 flat angles P-C4'-P energy: -61.760 tors. eta vs tors. theta energy: -134.480 Dist. restrs. and SS energy: 51.609 (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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1421.639440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.639440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.710546 (E_RNA) where: Base-Base interactions energy: -1022.112 where: short stacking energy: -415.346 Base-Backbone interact. energy: -2.814 local terms energy: -451.785153 where: bonds (distance) C4'-P energy: -77.677 bonds (distance) P-C4' energy: -82.988 flat angles C4'-P-C4' energy: -89.020 flat angles P-C4'-P energy: -72.091 tors. eta vs tors. theta energy: -130.009 Dist. restrs. and SS energy: 55.071 (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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1343.328756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.328756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.699863 (E_RNA) where: Base-Base interactions energy: -973.598 where: short stacking energy: -409.734 Base-Backbone interact. energy: -1.960 local terms energy: -412.141547 where: bonds (distance) C4'-P energy: -81.754 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -79.901 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -117.401 Dist. restrs. and SS energy: 44.371 (S_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: 276 Temperature: 1.050000 Total energy: -1320.234568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.234568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.772821 (E_RNA) where: Base-Base interactions energy: -953.848 where: short stacking energy: -391.151 Base-Backbone interact. energy: -2.664 local terms energy: -395.260783 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -81.908 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -133.726 Dist. restrs. and SS energy: 31.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1298.613422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.613422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.466228 (E_RNA) where: Base-Base interactions energy: -953.413 where: short stacking energy: -371.869 Base-Backbone interact. energy: -0.664 local terms energy: -393.388843 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -77.652 flat angles C4'-P-C4' energy: -81.214 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -123.521 Dist. restrs. and SS energy: 48.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1268.054845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.054845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.774243 (E_RNA) where: Base-Base interactions energy: -933.578 where: short stacking energy: -364.065 Base-Backbone interact. energy: -1.844 local terms energy: -374.351674 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: 41.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1206.568963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.568963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.556400 (E_RNA) where: Base-Base interactions energy: -898.020 where: short stacking energy: -365.556 Base-Backbone interact. energy: -1.049 local terms energy: -353.487119 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 45.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1193.358810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.358810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.540745 (E_RNA) where: Base-Base interactions energy: -898.364 where: short stacking energy: -366.429 Base-Backbone interact. energy: -1.093 local terms energy: -348.084196 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -109.880 Dist. restrs. and SS energy: 54.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1038.295250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.295250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.498162 (E_RNA) where: Base-Base interactions energy: -749.882 where: short stacking energy: -297.721 Base-Backbone interact. energy: -1.190 local terms energy: -319.426446 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -95.970 Dist. restrs. and SS energy: 32.203 (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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -955.174043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.174043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.333874 (E_RNA) where: Base-Base interactions energy: -697.625 where: short stacking energy: -272.038 Base-Backbone interact. energy: -1.589 local terms energy: -296.120125 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -73.705 Dist. restrs. and SS energy: 40.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1423.551738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.551738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.913885 (E_RNA) where: Base-Base interactions energy: -1039.191 where: short stacking energy: -421.756 Base-Backbone interact. energy: 3.305 local terms energy: -440.028072 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -80.637 flat angles C4'-P-C4' energy: -91.103 flat angles P-C4'-P energy: -63.129 tors. eta vs tors. theta energy: -129.369 Dist. restrs. and SS energy: 52.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1406.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.626027 (E_RNA) where: Base-Base interactions energy: -1026.259 where: short stacking energy: -426.225 Base-Backbone interact. energy: -2.688 local terms energy: -424.679125 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -77.017 flat angles C4'-P-C4' energy: -90.238 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -125.139 Dist. restrs. and SS energy: 47.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1347.665673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.665673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.532802 (E_RNA) where: Base-Base interactions energy: -987.482 where: short stacking energy: -412.959 Base-Backbone interact. energy: -2.184 local terms energy: -404.867291 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -84.510 flat angles P-C4'-P energy: -49.726 tors. eta vs tors. theta energy: -125.570 Dist. restrs. and SS energy: 46.867 (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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1344.348972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.348972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.965166 (E_RNA) where: Base-Base interactions energy: -983.400 where: short stacking energy: -408.947 Base-Backbone interact. energy: -0.697 local terms energy: -415.868907 where: bonds (distance) C4'-P energy: -62.735 bonds (distance) P-C4' energy: -79.194 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -62.416 tors. eta vs tors. theta energy: -132.170 Dist. restrs. and SS energy: 55.616 (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: 277 Temperature: 1.100000 Total energy: -1299.287555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.287555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.008814 (E_RNA) where: Base-Base interactions energy: -920.527 where: short stacking energy: -386.679 Base-Backbone interact. energy: -1.529 local terms energy: -409.952378 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -78.053 flat angles C4'-P-C4' energy: -81.359 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -127.140 Dist. restrs. and SS energy: 32.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1334.413540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.413540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.976517 (E_RNA) where: Base-Base interactions energy: -966.974 where: short stacking energy: -399.655 Base-Backbone interact. energy: -3.096 local terms energy: -412.906670 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -85.102 flat angles P-C4'-P energy: -65.190 tors. eta vs tors. theta energy: -131.070 Dist. restrs. and SS energy: 48.563 (S_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: 277 Temperature: 1.200000 Total energy: -1229.253399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.253399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.993348 (E_RNA) where: Base-Base interactions energy: -900.565 where: short stacking energy: -383.229 Base-Backbone interact. energy: 1.708 local terms energy: -382.136380 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -80.326 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -119.538 Dist. restrs. and SS energy: 51.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1197.873368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.652360 (E_RNA) where: Base-Base interactions energy: -847.551 where: short stacking energy: -345.398 Base-Backbone interact. energy: -2.347 local terms energy: -386.753739 where: bonds (distance) C4'-P energy: -69.721 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -52.622 tors. eta vs tors. theta energy: -110.080 Dist. restrs. and SS energy: 38.779 (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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1013.834888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.834888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.527794 (E_RNA) where: Base-Base interactions energy: -732.748 where: short stacking energy: -294.455 Base-Backbone interact. energy: 2.017 local terms energy: -315.796720 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -83.933 Dist. restrs. and SS energy: 32.693 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -945.849346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.849346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.977635 (E_RNA) where: Base-Base interactions energy: -696.410 where: short stacking energy: -271.215 Base-Backbone interact. energy: -0.885 local terms energy: -281.682466 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: 33.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1429.301441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.301441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.024922 (E_RNA) where: Base-Base interactions energy: -1052.681 where: short stacking energy: -428.620 Base-Backbone interact. energy: -0.545 local terms energy: -420.798867 where: bonds (distance) C4'-P energy: -74.663 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -82.691 flat angles P-C4'-P energy: -62.307 tors. eta vs tors. theta energy: -130.849 Dist. restrs. and SS energy: 44.723 (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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1406.674936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.674936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.463863 (E_RNA) where: Base-Base interactions energy: -1023.884 where: short stacking energy: -413.309 Base-Backbone interact. energy: -0.900 local terms energy: -437.679874 where: bonds (distance) C4'-P energy: -80.410 bonds (distance) P-C4' energy: -71.256 flat angles C4'-P-C4' energy: -95.465 flat angles P-C4'-P energy: -59.940 tors. eta vs tors. theta energy: -130.610 Dist. restrs. and SS energy: 55.789 (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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1372.904263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.904263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.811197 (E_RNA) where: Base-Base interactions energy: -998.213 where: short stacking energy: -427.014 Base-Backbone interact. energy: 0.298 local terms energy: -429.895679 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -85.560 flat angles P-C4'-P energy: -65.285 tors. eta vs tors. theta energy: -129.484 Dist. restrs. and SS energy: 54.907 (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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1329.259932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.259932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.695261 (E_RNA) where: Base-Base interactions energy: -987.845 where: short stacking energy: -406.776 Base-Backbone interact. energy: -0.348 local terms energy: -385.502137 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -88.152 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -119.634 Dist. restrs. and SS energy: 44.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1324.680322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.680322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.965232 (E_RNA) where: Base-Base interactions energy: -965.645 where: short stacking energy: -380.456 Base-Backbone interact. energy: -1.784 local terms energy: -406.535738 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -79.020 flat angles C4'-P-C4' energy: -82.845 flat angles P-C4'-P energy: -58.882 tors. eta vs tors. theta energy: -123.345 Dist. restrs. and SS energy: 49.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1255.787352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.787352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.515727 (E_RNA) where: Base-Base interactions energy: -919.716 where: short stacking energy: -379.127 Base-Backbone interact. energy: -3.612 local terms energy: -369.187925 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -77.879 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -122.499 Dist. restrs. and SS energy: 36.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1212.173872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.173872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.866436 (E_RNA) where: Base-Base interactions energy: -902.638 where: short stacking energy: -375.051 Base-Backbone interact. energy: -0.424 local terms energy: -357.804960 where: bonds (distance) C4'-P energy: -67.065 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -78.915 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -115.486 Dist. restrs. and SS energy: 48.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1207.684195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.684195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.592021 (E_RNA) where: Base-Base interactions energy: -891.676 where: short stacking energy: -346.474 Base-Backbone interact. energy: -1.192 local terms energy: -364.724598 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -77.783 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -103.102 Dist. restrs. and SS energy: 49.908 (S_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: 278 Temperature: 1.300000 Total energy: -970.959373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.959373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.314816 (E_RNA) where: Base-Base interactions energy: -687.884 where: short stacking energy: -279.799 Base-Backbone interact. energy: 0.055 local terms energy: -313.486066 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: 30.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1000.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.174367 (E_RNA) where: Base-Base interactions energy: -731.498 where: short stacking energy: -290.320 Base-Backbone interact. energy: 3.900 local terms energy: -315.575713 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -67.225 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 42.803 (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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1446.518900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.518900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.453864 (E_RNA) where: Base-Base interactions energy: -1068.205 where: short stacking energy: -429.315 Base-Backbone interact. energy: -2.134 local terms energy: -424.115270 where: bonds (distance) C4'-P energy: -76.984 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -89.546 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -128.280 Dist. restrs. and SS energy: 47.935 (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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1395.902084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.902084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.883882 (E_RNA) where: Base-Base interactions energy: -1017.812 where: short stacking energy: -416.639 Base-Backbone interact. energy: 3.070 local terms energy: -436.141774 where: bonds (distance) C4'-P energy: -81.575 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -132.423 Dist. restrs. and SS energy: 54.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1356.914421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.914421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.888436 (E_RNA) where: Base-Base interactions energy: -996.378 where: short stacking energy: -408.605 Base-Backbone interact. energy: -1.723 local terms energy: -411.787807 where: bonds (distance) C4'-P energy: -77.947 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -86.758 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -122.718 Dist. restrs. and SS energy: 52.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1345.353275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.353275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.653653 (E_RNA) where: Base-Base interactions energy: -974.614 where: short stacking energy: -403.090 Base-Backbone interact. energy: 0.181 local terms energy: -417.220731 where: bonds (distance) C4'-P energy: -79.808 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -83.728 flat angles P-C4'-P energy: -60.877 tors. eta vs tors. theta energy: -126.148 Dist. restrs. and SS energy: 46.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1297.234927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.928719 (E_RNA) where: Base-Base interactions energy: -962.899 where: short stacking energy: -381.414 Base-Backbone interact. energy: -0.992 local terms energy: -377.037407 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -78.111 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -112.588 Dist. restrs. and SS energy: 43.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1275.744411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.744411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.267446 (E_RNA) where: Base-Base interactions energy: -931.767 where: short stacking energy: -382.138 Base-Backbone interact. energy: -1.481 local terms energy: -388.019453 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -82.124 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -117.252 Dist. restrs. and SS energy: 45.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1221.878854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.878854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.907187 (E_RNA) where: Base-Base interactions energy: -884.002 where: short stacking energy: -381.528 Base-Backbone interact. energy: 0.494 local terms energy: -368.399465 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -113.020 Dist. restrs. and SS energy: 30.028 (S_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: 279 Temperature: 1.250000 Total energy: -1209.144833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.144833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.432368 (E_RNA) where: Base-Base interactions energy: -881.279 where: short stacking energy: -373.881 Base-Backbone interact. energy: -2.079 local terms energy: -375.073969 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -87.138 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -121.252 Dist. restrs. and SS energy: 49.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1030.845408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.845408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.062842 (E_RNA) where: Base-Base interactions energy: -747.859 where: short stacking energy: -299.981 Base-Backbone interact. energy: -0.765 local terms energy: -317.438245 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -76.645 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -81.820 Dist. restrs. and SS energy: 35.217 (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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1028.218457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.218457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.448670 (E_RNA) where: Base-Base interactions energy: -730.677 where: short stacking energy: -287.135 Base-Backbone interact. energy: -0.049 local terms energy: -338.722569 where: bonds (distance) C4'-P energy: -67.697 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -72.314 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 41.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1420.642045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.642045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.002873 (E_RNA) where: Base-Base interactions energy: -1033.097 where: short stacking energy: -431.733 Base-Backbone interact. energy: -0.805 local terms energy: -439.101188 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -75.288 flat angles C4'-P-C4' energy: -88.811 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -138.760 Dist. restrs. and SS energy: 52.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1415.663971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.663971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.272929 (E_RNA) where: Base-Base interactions energy: -1031.093 where: short stacking energy: -419.971 Base-Backbone interact. energy: 0.281 local terms energy: -436.460530 where: bonds (distance) C4'-P energy: -78.665 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -84.249 flat angles P-C4'-P energy: -62.950 tors. eta vs tors. theta energy: -130.781 Dist. restrs. and SS energy: 51.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1369.425906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.425906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.229796 (E_RNA) where: Base-Base interactions energy: -1000.366 where: short stacking energy: -415.454 Base-Backbone interact. energy: -2.039 local terms energy: -420.825132 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -89.707 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -135.549 Dist. restrs. and SS energy: 53.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1326.235161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.235161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.775911 (E_RNA) where: Base-Base interactions energy: -954.269 where: short stacking energy: -414.203 Base-Backbone interact. energy: 0.271 local terms energy: -415.777124 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -78.812 flat angles C4'-P-C4' energy: -87.863 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -130.612 Dist. restrs. and SS energy: 43.541 (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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1301.890271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.890271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.808891 (E_RNA) where: Base-Base interactions energy: -948.274 where: short stacking energy: -379.995 Base-Backbone interact. energy: -0.475 local terms energy: -396.060395 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -80.184 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -125.067 Dist. restrs. and SS energy: 42.919 (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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1265.488358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.488358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.898617 (E_RNA) where: Base-Base interactions energy: -924.066 where: short stacking energy: -391.167 Base-Backbone interact. energy: -1.158 local terms energy: -391.674298 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -71.470 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -123.903 Dist. restrs. and SS energy: 51.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1201.839091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.839091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.626189 (E_RNA) where: Base-Base interactions energy: -889.913 where: short stacking energy: -355.620 Base-Backbone interact. energy: -0.393 local terms energy: -353.320958 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -65.394 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -116.502 Dist. restrs. and SS energy: 41.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1192.051252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.051252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.139349 (E_RNA) where: Base-Base interactions energy: -897.482 where: short stacking energy: -354.242 Base-Backbone interact. energy: 3.884 local terms energy: -343.541201 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -103.382 Dist. restrs. and SS energy: 45.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1079.670782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.670782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.896511 (E_RNA) where: Base-Base interactions energy: -815.991 where: short stacking energy: -329.724 Base-Backbone interact. energy: -1.546 local terms energy: -311.358842 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -69.953 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -94.063 Dist. restrs. and SS energy: 49.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -982.011201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.011201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.542772 (E_RNA) where: Base-Base interactions energy: -698.160 where: short stacking energy: -297.439 Base-Backbone interact. energy: -1.665 local terms energy: -318.717784 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -107.334 Dist. restrs. and SS energy: 36.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1435.436412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.436412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.802427 (E_RNA) where: Base-Base interactions energy: -1048.428 where: short stacking energy: -432.678 Base-Backbone interact. energy: -0.554 local terms energy: -440.820772 where: bonds (distance) C4'-P energy: -77.583 bonds (distance) P-C4' energy: -73.648 flat angles C4'-P-C4' energy: -89.718 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -132.932 Dist. restrs. and SS energy: 54.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1414.322380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.322380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.968944 (E_RNA) where: Base-Base interactions energy: -1029.529 where: short stacking energy: -419.341 Base-Backbone interact. energy: -1.338 local terms energy: -430.101382 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -83.290 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -134.110 Dist. restrs. and SS energy: 46.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1378.853534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.853534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.149084 (E_RNA) where: Base-Base interactions energy: -1006.892 where: short stacking energy: -414.227 Base-Backbone interact. energy: -2.485 local terms energy: -426.771799 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -76.744 flat angles C4'-P-C4' energy: -82.223 flat angles P-C4'-P energy: -59.575 tors. eta vs tors. theta energy: -134.217 Dist. restrs. and SS energy: 57.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1332.998466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.998466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.032967 (E_RNA) where: Base-Base interactions energy: -970.916 where: short stacking energy: -395.465 Base-Backbone interact. energy: -2.480 local terms energy: -409.637604 where: bonds (distance) C4'-P energy: -69.436 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -93.506 flat angles P-C4'-P energy: -53.672 tors. eta vs tors. theta energy: -121.437 Dist. restrs. and SS energy: 50.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1306.185684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.185684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.764338 (E_RNA) where: Base-Base interactions energy: -972.509 where: short stacking energy: -377.794 Base-Backbone interact. energy: -2.457 local terms energy: -376.798427 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -80.108 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -124.316 Dist. restrs. and SS energy: 45.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1250.123914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.123914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.663672 (E_RNA) where: Base-Base interactions energy: -905.106 where: short stacking energy: -370.644 Base-Backbone interact. energy: 1.338 local terms energy: -380.896572 where: bonds (distance) C4'-P energy: -66.121 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -73.558 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -119.595 Dist. restrs. and SS energy: 34.540 (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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1232.693305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.693305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.799667 (E_RNA) where: Base-Base interactions energy: -893.689 where: short stacking energy: -363.078 Base-Backbone interact. energy: -1.133 local terms energy: -388.977566 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -89.472 flat angles P-C4'-P energy: -61.500 tors. eta vs tors. theta energy: -113.344 Dist. restrs. and SS energy: 51.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1184.808500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.808500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.710888 (E_RNA) where: Base-Base interactions energy: -883.770 where: short stacking energy: -365.472 Base-Backbone interact. energy: -1.315 local terms energy: -343.626095 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -118.380 Dist. restrs. and SS energy: 43.902 (S_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: 281 Temperature: 1.300000 Total energy: -1105.847043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.847043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.212651 (E_RNA) where: Base-Base interactions energy: -813.159 where: short stacking energy: -344.844 Base-Backbone interact. energy: -2.100 local terms energy: -332.954594 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -91.789 Dist. restrs. and SS energy: 42.366 (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: 281 Temperature: 1.350000 Total energy: -996.121510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.121510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.265172 (E_RNA) where: Base-Base interactions energy: -720.635 where: short stacking energy: -301.134 Base-Backbone interact. energy: -0.968 local terms energy: -322.662746 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: 48.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1437.829835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.195815 (E_RNA) where: Base-Base interactions energy: -1048.285 where: short stacking energy: -440.267 Base-Backbone interact. energy: -1.365 local terms energy: -440.546088 where: bonds (distance) C4'-P energy: -72.056 bonds (distance) P-C4' energy: -78.540 flat angles C4'-P-C4' energy: -88.385 flat angles P-C4'-P energy: -62.040 tors. eta vs tors. theta energy: -139.524 Dist. restrs. and SS energy: 52.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1422.172505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.172505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.571779 (E_RNA) where: Base-Base interactions energy: -1033.569 where: short stacking energy: -425.226 Base-Backbone interact. energy: -2.926 local terms energy: -436.076434 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -71.314 flat angles C4'-P-C4' energy: -90.108 flat angles P-C4'-P energy: -62.880 tors. eta vs tors. theta energy: -133.339 Dist. restrs. and SS energy: 50.399 (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: 282 Temperature: 1.000000 Total energy: -1345.985315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.985315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.179842 (E_RNA) where: Base-Base interactions energy: -990.946 where: short stacking energy: -411.730 Base-Backbone interact. energy: -0.101 local terms energy: -406.132948 where: bonds (distance) C4'-P energy: -75.112 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -129.209 Dist. restrs. and SS energy: 51.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1311.446977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.446977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.915058 (E_RNA) where: Base-Base interactions energy: -949.442 where: short stacking energy: -388.768 Base-Backbone interact. energy: -1.144 local terms energy: -407.329170 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -77.592 flat angles C4'-P-C4' energy: -87.671 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -112.049 Dist. restrs. and SS energy: 46.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1299.500207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.500207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.711349 (E_RNA) where: Base-Base interactions energy: -966.221 where: short stacking energy: -397.687 Base-Backbone interact. energy: -0.508 local terms energy: -382.981586 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -125.568 Dist. restrs. and SS energy: 50.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1247.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.299426 (E_RNA) where: Base-Base interactions energy: -888.237 where: short stacking energy: -362.993 Base-Backbone interact. energy: -0.143 local terms energy: -391.918959 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -126.828 Dist. restrs. and SS energy: 32.795 (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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1240.462431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.462431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.500624 (E_RNA) where: Base-Base interactions energy: -932.729 where: short stacking energy: -377.382 Base-Backbone interact. energy: -1.810 local terms energy: -357.962237 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -80.829 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -118.582 Dist. restrs. and SS energy: 52.038 (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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1145.775678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.775678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.506514 (E_RNA) where: Base-Base interactions energy: -847.768 where: short stacking energy: -331.768 Base-Backbone interact. energy: 1.153 local terms energy: -342.890958 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -68.159 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -99.369 Dist. restrs. and SS energy: 43.731 (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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1070.118361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.118361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.320336 (E_RNA) where: Base-Base interactions energy: -773.657 where: short stacking energy: -310.724 Base-Backbone interact. energy: 2.642 local terms energy: -341.306035 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -75.624 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -95.404 Dist. restrs. and SS energy: 42.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -940.078277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.078277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.042642 (E_RNA) where: Base-Base interactions energy: -674.451 where: short stacking energy: -293.183 Base-Backbone interact. energy: 5.579 local terms energy: -313.170580 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -67.750 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -74.660 Dist. restrs. and SS energy: 41.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1421.563909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.563909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.915860 (E_RNA) where: Base-Base interactions energy: -1026.356 where: short stacking energy: -420.020 Base-Backbone interact. energy: -2.380 local terms energy: -446.180395 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -77.180 flat angles C4'-P-C4' energy: -96.314 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -135.879 Dist. restrs. and SS energy: 53.352 (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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1423.062063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.062063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.987900 (E_RNA) where: Base-Base interactions energy: -1031.190 where: short stacking energy: -423.591 Base-Backbone interact. energy: -0.915 local terms energy: -441.882795 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -82.525 flat angles C4'-P-C4' energy: -92.419 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -136.223 Dist. restrs. and SS energy: 50.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1362.003938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.003938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.406686 (E_RNA) where: Base-Base interactions energy: -990.526 where: short stacking energy: -387.403 Base-Backbone interact. energy: -1.066 local terms energy: -420.814566 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -82.233 flat angles P-C4'-P energy: -60.785 tors. eta vs tors. theta energy: -130.078 Dist. restrs. and SS energy: 50.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1329.960315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.960315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.212111 (E_RNA) where: Base-Base interactions energy: -947.344 where: short stacking energy: -387.074 Base-Backbone interact. energy: -3.179 local terms energy: -423.689382 where: bonds (distance) C4'-P energy: -80.266 bonds (distance) P-C4' energy: -66.986 flat angles C4'-P-C4' energy: -87.318 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -131.497 Dist. restrs. and SS energy: 44.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1271.044996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.044996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.528612 (E_RNA) where: Base-Base interactions energy: -940.019 where: short stacking energy: -383.644 Base-Backbone interact. energy: -3.030 local terms energy: -376.479286 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -69.197 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -110.608 Dist. restrs. and SS energy: 48.484 (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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1253.354906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.354906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.137420 (E_RNA) where: Base-Base interactions energy: -915.631 where: short stacking energy: -376.618 Base-Backbone interact. energy: 0.308 local terms energy: -387.814050 where: bonds (distance) C4'-P energy: -70.185 bonds (distance) P-C4' energy: -78.368 flat angles C4'-P-C4' energy: -73.525 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -116.235 Dist. restrs. and SS energy: 49.783 (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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1203.250045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.250045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.052025 (E_RNA) where: Base-Base interactions energy: -887.566 where: short stacking energy: -363.513 Base-Backbone interact. energy: 0.891 local terms energy: -352.377144 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -105.676 Dist. restrs. and SS energy: 35.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1113.750109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.750109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.441047 (E_RNA) where: Base-Base interactions energy: -809.455 where: short stacking energy: -336.257 Base-Backbone interact. energy: -3.549 local terms energy: -346.437479 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -79.694 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -95.392 Dist. restrs. and SS energy: 45.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1123.543499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.543499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.078861 (E_RNA) where: Base-Base interactions energy: -820.756 where: short stacking energy: -325.914 Base-Backbone interact. energy: -0.616 local terms energy: -350.706461 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -108.656 Dist. restrs. and SS energy: 48.535 (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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -937.720060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.720060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.042406 (E_RNA) where: Base-Base interactions energy: -684.427 where: short stacking energy: -268.587 Base-Backbone interact. energy: -1.285 local terms energy: -301.330460 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -80.710 Dist. restrs. and SS energy: 49.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1435.624190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.624190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.876235 (E_RNA) where: Base-Base interactions energy: -1042.371 where: short stacking energy: -423.904 Base-Backbone interact. energy: -1.497 local terms energy: -441.008910 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -81.229 flat angles C4'-P-C4' energy: -91.899 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -134.439 Dist. restrs. and SS energy: 49.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1417.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.740590 (E_RNA) where: Base-Base interactions energy: -1011.123 where: short stacking energy: -420.577 Base-Backbone interact. energy: -1.617 local terms energy: -453.001490 where: bonds (distance) C4'-P energy: -87.000 bonds (distance) P-C4' energy: -83.238 flat angles C4'-P-C4' energy: -87.370 flat angles P-C4'-P energy: -58.235 tors. eta vs tors. theta energy: -137.157 Dist. restrs. and SS energy: 48.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1354.289888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.289888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.200273 (E_RNA) where: Base-Base interactions energy: -965.665 where: short stacking energy: -397.241 Base-Backbone interact. energy: -0.597 local terms energy: -432.937953 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -90.583 flat angles P-C4'-P energy: -68.676 tors. eta vs tors. theta energy: -127.316 Dist. restrs. and SS energy: 44.910 (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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1360.700013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.700013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.341671 (E_RNA) where: Base-Base interactions energy: -984.153 where: short stacking energy: -427.849 Base-Backbone interact. energy: -1.161 local terms energy: -429.027126 where: bonds (distance) C4'-P energy: -64.894 bonds (distance) P-C4' energy: -77.981 flat angles C4'-P-C4' energy: -91.136 flat angles P-C4'-P energy: -61.820 tors. eta vs tors. theta energy: -133.196 Dist. restrs. and SS energy: 53.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1264.324397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.324397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.477193 (E_RNA) where: Base-Base interactions energy: -915.060 where: short stacking energy: -367.674 Base-Backbone interact. energy: 0.631 local terms energy: -392.047866 where: bonds (distance) C4'-P energy: -65.167 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -82.370 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -117.539 Dist. restrs. and SS energy: 42.153 (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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1236.623599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.623599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.250255 (E_RNA) where: Base-Base interactions energy: -893.512 where: short stacking energy: -371.986 Base-Backbone interact. energy: 0.793 local terms energy: -383.531440 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -82.958 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -105.385 Dist. restrs. and SS energy: 39.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1165.185521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.185521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.266342 (E_RNA) where: Base-Base interactions energy: -851.240 where: short stacking energy: -353.419 Base-Backbone interact. energy: -0.172 local terms energy: -355.853879 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -70.320 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -115.866 Dist. restrs. and SS energy: 42.081 (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: 284 Temperature: 1.250000 Total energy: -1176.219618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.219618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.352415 (E_RNA) where: Base-Base interactions energy: -874.623 where: short stacking energy: -351.117 Base-Backbone interact. energy: -0.396 local terms energy: -341.334005 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -108.910 Dist. restrs. and SS energy: 40.133 (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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1173.304470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.304470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.266530 (E_RNA) where: Base-Base interactions energy: -864.209 where: short stacking energy: -360.854 Base-Backbone interact. energy: -0.542 local terms energy: -358.515550 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -76.034 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -102.514 Dist. restrs. and SS energy: 49.962 (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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -994.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.519934 (E_RNA) where: Base-Base interactions energy: -710.383 where: short stacking energy: -313.509 Base-Backbone interact. energy: 2.320 local terms energy: -314.457680 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -94.993 Dist. restrs. and SS energy: 27.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1437.633376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.633376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.100721 (E_RNA) where: Base-Base interactions energy: -1040.724 where: short stacking energy: -414.553 Base-Backbone interact. energy: 1.862 local terms energy: -451.238586 where: bonds (distance) C4'-P energy: -86.952 bonds (distance) P-C4' energy: -78.315 flat angles C4'-P-C4' energy: -98.205 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -132.460 Dist. restrs. and SS energy: 52.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1365.509844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.509844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.776460 (E_RNA) where: Base-Base interactions energy: -979.453 where: short stacking energy: -398.323 Base-Backbone interact. energy: -1.488 local terms energy: -426.835732 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -89.277 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -122.956 Dist. restrs. and SS energy: 42.267 (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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1381.048345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.048345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.645240 (E_RNA) where: Base-Base interactions energy: -1025.807 where: short stacking energy: -426.210 Base-Backbone interact. energy: -3.223 local terms energy: -403.614932 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -89.661 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -129.917 Dist. restrs. and SS energy: 51.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1332.615330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.615330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.855520 (E_RNA) where: Base-Base interactions energy: -971.552 where: short stacking energy: -409.366 Base-Backbone interact. energy: -3.924 local terms energy: -405.379493 where: bonds (distance) C4'-P energy: -79.454 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -63.406 tors. eta vs tors. theta energy: -125.117 Dist. restrs. and SS energy: 48.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1269.582675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.582675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.529990 (E_RNA) where: Base-Base interactions energy: -945.577 where: short stacking energy: -395.242 Base-Backbone interact. energy: -3.136 local terms energy: -366.817052 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -76.761 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -122.595 Dist. restrs. and SS energy: 45.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1256.259809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.259809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.953847 (E_RNA) where: Base-Base interactions energy: -922.225 where: short stacking energy: -357.358 Base-Backbone interact. energy: 0.989 local terms energy: -374.718382 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -75.234 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -108.190 Dist. restrs. and SS energy: 39.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1148.262694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.262694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.543744 (E_RNA) where: Base-Base interactions energy: -837.135 where: short stacking energy: -357.184 Base-Backbone interact. energy: -2.099 local terms energy: -349.310580 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -102.415 Dist. restrs. and SS energy: 40.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1197.928526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.928526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.688393 (E_RNA) where: Base-Base interactions energy: -874.557 where: short stacking energy: -355.175 Base-Backbone interact. energy: 8.878 local terms energy: -380.008928 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -61.746 tors. eta vs tors. theta energy: -117.168 Dist. restrs. and SS energy: 47.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1142.548301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.548301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.126620 (E_RNA) where: Base-Base interactions energy: -831.766 where: short stacking energy: -348.388 Base-Backbone interact. energy: -0.371 local terms energy: -342.990480 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -112.956 Dist. restrs. and SS energy: 32.578 (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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1004.216595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.216595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.379459 (E_RNA) where: Base-Base interactions energy: -723.373 where: short stacking energy: -295.229 Base-Backbone interact. energy: -0.665 local terms energy: -309.341012 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -86.809 Dist. restrs. and SS energy: 29.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1432.120205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.120205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.415165 (E_RNA) where: Base-Base interactions energy: -1053.626 where: short stacking energy: -422.492 Base-Backbone interact. energy: -2.182 local terms energy: -429.606892 where: bonds (distance) C4'-P energy: -77.442 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -89.084 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -126.853 Dist. restrs. and SS energy: 53.295 (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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1348.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.346975 (E_RNA) where: Base-Base interactions energy: -967.857 where: short stacking energy: -411.048 Base-Backbone interact. energy: -3.052 local terms energy: -417.438210 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -79.790 flat angles C4'-P-C4' energy: -79.824 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -126.767 Dist. restrs. and SS energy: 40.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1383.034561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.034561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.308026 (E_RNA) where: Base-Base interactions energy: -1008.361 where: short stacking energy: -423.259 Base-Backbone interact. energy: -2.129 local terms energy: -420.818089 where: bonds (distance) C4'-P energy: -79.633 bonds (distance) P-C4' energy: -67.642 flat angles C4'-P-C4' energy: -87.953 flat angles P-C4'-P energy: -60.713 tors. eta vs tors. theta energy: -124.877 Dist. restrs. and SS energy: 48.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1329.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.268666 (E_RNA) where: Base-Base interactions energy: -966.790 where: short stacking energy: -396.279 Base-Backbone interact. energy: -0.973 local terms energy: -410.505223 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -73.236 flat angles C4'-P-C4' energy: -87.131 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -123.391 Dist. restrs. and SS energy: 48.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1276.187015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.187015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.879347 (E_RNA) where: Base-Base interactions energy: -933.534 where: short stacking energy: -395.271 Base-Backbone interact. energy: -1.053 local terms energy: -389.292608 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -76.693 flat angles C4'-P-C4' energy: -78.930 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -115.459 Dist. restrs. and SS energy: 47.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1269.021384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.021384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.521341 (E_RNA) where: Base-Base interactions energy: -939.280 where: short stacking energy: -377.014 Base-Backbone interact. energy: -1.174 local terms energy: -368.067057 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -77.109 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -115.353 Dist. restrs. and SS energy: 39.500 (S_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: 286 Temperature: 1.200000 Total energy: -1170.084019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.084019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.707987 (E_RNA) where: Base-Base interactions energy: -860.397 where: short stacking energy: -352.032 Base-Backbone interact. energy: -1.501 local terms energy: -354.809630 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: 46.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1177.386119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.386119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.497986 (E_RNA) where: Base-Base interactions energy: -874.043 where: short stacking energy: -349.497 Base-Backbone interact. energy: -1.125 local terms energy: -345.330173 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: 43.112 (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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1058.999518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.999518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.941512 (E_RNA) where: Base-Base interactions energy: -765.346 where: short stacking energy: -297.010 Base-Backbone interact. energy: -0.815 local terms energy: -333.780648 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -100.090 Dist. restrs. and SS energy: 40.942 (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: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1055.075899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.075899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.128737 (E_RNA) where: Base-Base interactions energy: -773.630 where: short stacking energy: -333.225 Base-Backbone interact. energy: 4.118 local terms energy: -320.616085 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -72.568 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -99.786 Dist. restrs. and SS energy: 35.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1432.008549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.008549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.227975 (E_RNA) where: Base-Base interactions energy: -1041.128 where: short stacking energy: -424.785 Base-Backbone interact. energy: -2.442 local terms energy: -439.657458 where: bonds (distance) C4'-P energy: -83.895 bonds (distance) P-C4' energy: -83.283 flat angles C4'-P-C4' energy: -90.860 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -130.355 Dist. restrs. and SS energy: 51.219 (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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1384.989259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.989259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.550110 (E_RNA) where: Base-Base interactions energy: -1029.851 where: short stacking energy: -438.570 Base-Backbone interact. energy: 0.187 local terms energy: -408.886211 where: bonds (distance) C4'-P energy: -71.836 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -68.885 tors. eta vs tors. theta energy: -128.233 Dist. restrs. and SS energy: 53.561 (S_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: 287 Temperature: 1.000000 Total energy: -1328.589358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.589358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.875583 (E_RNA) where: Base-Base interactions energy: -948.142 where: short stacking energy: -398.761 Base-Backbone interact. energy: -1.919 local terms energy: -416.814724 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -70.382 flat angles C4'-P-C4' energy: -88.898 flat angles P-C4'-P energy: -59.994 tors. eta vs tors. theta energy: -128.150 Dist. restrs. and SS energy: 38.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1321.964064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.964064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.708318 (E_RNA) where: Base-Base interactions energy: -965.844 where: short stacking energy: -398.112 Base-Backbone interact. energy: -0.542 local terms energy: -407.321760 where: bonds (distance) C4'-P energy: -63.891 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -91.823 flat angles P-C4'-P energy: -60.409 tors. eta vs tors. theta energy: -119.907 Dist. restrs. and SS energy: 51.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1288.250066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.250066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.956441 (E_RNA) where: Base-Base interactions energy: -946.852 where: short stacking energy: -401.050 Base-Backbone interact. energy: -1.380 local terms energy: -391.724723 where: bonds (distance) C4'-P energy: -72.045 bonds (distance) P-C4' energy: -72.301 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -125.661 Dist. restrs. and SS energy: 51.706 (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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1239.411596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.239339 (E_RNA) where: Base-Base interactions energy: -911.369 where: short stacking energy: -385.603 Base-Backbone interact. energy: -1.025 local terms energy: -376.845827 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -81.178 flat angles P-C4'-P energy: -54.106 tors. eta vs tors. theta energy: -115.973 Dist. restrs. and SS energy: 49.828 (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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1210.027382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.027382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.408985 (E_RNA) where: Base-Base interactions energy: -878.721 where: short stacking energy: -345.619 Base-Backbone interact. energy: -2.966 local terms energy: -366.721932 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -107.936 Dist. restrs. and SS energy: 38.382 (S_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: 287 Temperature: 1.250000 Total energy: -1118.811003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.811003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.759629 (E_RNA) where: Base-Base interactions energy: -802.617 where: short stacking energy: -329.300 Base-Backbone interact. energy: -1.388 local terms energy: -348.754933 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -85.304 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -102.276 Dist. restrs. and SS energy: 33.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1114.830551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.830551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.604184 (E_RNA) where: Base-Base interactions energy: -842.404 where: short stacking energy: -337.770 Base-Backbone interact. energy: -1.218 local terms energy: -316.981898 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -104.829 Dist. restrs. and SS energy: 45.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1039.640925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.640925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.129384 (E_RNA) where: Base-Base interactions energy: -766.317 where: short stacking energy: -303.103 Base-Backbone interact. energy: -2.593 local terms energy: -307.218841 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -65.832 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -96.500 Dist. restrs. and SS energy: 36.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1437.988519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.988519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.823619 (E_RNA) where: Base-Base interactions energy: -1032.458 where: short stacking energy: -413.997 Base-Backbone interact. energy: -1.391 local terms energy: -455.974931 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -82.718 flat angles C4'-P-C4' energy: -91.733 flat angles P-C4'-P energy: -66.199 tors. eta vs tors. theta energy: -133.372 Dist. restrs. and SS energy: 51.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1381.334271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.334271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.911586 (E_RNA) where: Base-Base interactions energy: -1008.999 where: short stacking energy: -416.628 Base-Backbone interact. energy: -1.412 local terms energy: -422.500180 where: bonds (distance) C4'-P energy: -78.948 bonds (distance) P-C4' energy: -81.927 flat angles C4'-P-C4' energy: -86.636 flat angles P-C4'-P energy: -46.031 tors. eta vs tors. theta energy: -128.958 Dist. restrs. and SS energy: 51.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1344.454946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.454946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.423392 (E_RNA) where: Base-Base interactions energy: -988.586 where: short stacking energy: -413.446 Base-Backbone interact. energy: 0.315 local terms energy: -409.151732 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -76.816 flat angles C4'-P-C4' energy: -87.831 flat angles P-C4'-P energy: -57.096 tors. eta vs tors. theta energy: -122.630 Dist. restrs. and SS energy: 52.968 (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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1321.706303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.706303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.040197 (E_RNA) where: Base-Base interactions energy: -959.399 where: short stacking energy: -404.304 Base-Backbone interact. energy: 1.613 local terms energy: -413.254272 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -82.854 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -131.600 Dist. restrs. and SS energy: 49.334 (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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1278.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.680817 (E_RNA) where: Base-Base interactions energy: -925.589 where: short stacking energy: -397.812 Base-Backbone interact. energy: -0.814 local terms energy: -404.278077 where: bonds (distance) C4'-P energy: -68.752 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -85.882 flat angles P-C4'-P energy: -56.099 tors. eta vs tors. theta energy: -125.157 Dist. restrs. and SS energy: 52.014 (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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1222.481817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.481817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.590943 (E_RNA) where: Base-Base interactions energy: -901.050 where: short stacking energy: -372.206 Base-Backbone interact. energy: -2.026 local terms energy: -369.515509 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -117.204 Dist. restrs. and SS energy: 50.109 (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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1192.076535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.076535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.875765 (E_RNA) where: Base-Base interactions energy: -881.947 where: short stacking energy: -349.492 Base-Backbone interact. energy: -2.304 local terms energy: -353.624634 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -72.945 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -112.200 Dist. restrs. and SS energy: 45.799 (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: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1157.007360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.007360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.397364 (E_RNA) where: Base-Base interactions energy: -865.858 where: short stacking energy: -355.181 Base-Backbone interact. energy: 0.086 local terms energy: -340.624926 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -70.944 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -111.293 Dist. restrs. and SS energy: 49.390 (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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1128.115510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.115510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.109902 (E_RNA) where: Base-Base interactions energy: -840.851 where: short stacking energy: -341.663 Base-Backbone interact. energy: -1.597 local terms energy: -342.661933 where: bonds (distance) C4'-P energy: -68.640 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -78.896 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -92.469 Dist. restrs. and SS energy: 56.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1023.891593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.891593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.855046 (E_RNA) where: Base-Base interactions energy: -756.763 where: short stacking energy: -313.329 Base-Backbone interact. energy: -0.051 local terms energy: -301.041224 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -86.249 Dist. restrs. and SS energy: 33.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1439.373833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.373833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.657991 (E_RNA) where: Base-Base interactions energy: -1061.685 where: short stacking energy: -430.584 Base-Backbone interact. energy: 0.824 local terms energy: -436.797727 where: bonds (distance) C4'-P energy: -88.277 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -60.699 tors. eta vs tors. theta energy: -133.998 Dist. restrs. and SS energy: 58.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1395.086676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.086676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.997456 (E_RNA) where: Base-Base interactions energy: -1006.240 where: short stacking energy: -402.343 Base-Backbone interact. energy: -4.200 local terms energy: -436.556606 where: bonds (distance) C4'-P energy: -84.305 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -63.770 tors. eta vs tors. theta energy: -133.916 Dist. restrs. and SS energy: 51.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1382.943506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.943506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.636586 (E_RNA) where: Base-Base interactions energy: -1013.882 where: short stacking energy: -415.289 Base-Backbone interact. energy: -2.506 local terms energy: -419.248678 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -84.059 flat angles C4'-P-C4' energy: -84.897 flat angles P-C4'-P energy: -55.939 tors. eta vs tors. theta energy: -128.580 Dist. restrs. and SS energy: 52.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1308.587262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.587262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.554174 (E_RNA) where: Base-Base interactions energy: -960.087 where: short stacking energy: -406.275 Base-Backbone interact. energy: -1.112 local terms energy: -390.354886 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -59.044 tors. eta vs tors. theta energy: -126.034 Dist. restrs. and SS energy: 42.967 (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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1268.931409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.931409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.148490 (E_RNA) where: Base-Base interactions energy: -917.517 where: short stacking energy: -380.857 Base-Backbone interact. energy: -1.745 local terms energy: -392.886320 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -72.895 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -58.199 tors. eta vs tors. theta energy: -112.789 Dist. restrs. and SS energy: 43.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1229.949779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.949779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.268678 (E_RNA) where: Base-Base interactions energy: -899.863 where: short stacking energy: -371.122 Base-Backbone interact. energy: -2.025 local terms energy: -374.380486 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -52.523 tors. eta vs tors. theta energy: -110.107 Dist. restrs. and SS energy: 46.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1197.230233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.230233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.929660 (E_RNA) where: Base-Base interactions energy: -878.446 where: short stacking energy: -362.097 Base-Backbone interact. energy: 0.509 local terms energy: -359.993014 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -108.439 Dist. restrs. and SS energy: 40.699 (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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1124.371648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.371648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.467093 (E_RNA) where: Base-Base interactions energy: -803.684 where: short stacking energy: -295.910 Base-Backbone interact. energy: -2.346 local terms energy: -353.437409 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -67.903 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: 35.095 (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: 289 Temperature: 1.300000 Total energy: -1128.336291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.336291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.292237 (E_RNA) where: Base-Base interactions energy: -853.596 where: short stacking energy: -348.904 Base-Backbone interact. energy: -2.018 local terms energy: -325.678381 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -74.873 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -99.597 Dist. restrs. and SS energy: 52.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1062.092665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.092665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.368201 (E_RNA) where: Base-Base interactions energy: -779.968 where: short stacking energy: -318.435 Base-Backbone interact. energy: 0.250 local terms energy: -321.650675 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -95.601 Dist. restrs. and SS energy: 39.276 (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: 290 Temperature: 0.900000 Total energy: -1446.277697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.277697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.234565 (E_RNA) where: Base-Base interactions energy: -1064.075 where: short stacking energy: -421.615 Base-Backbone interact. energy: -1.203 local terms energy: -427.955987 where: bonds (distance) C4'-P energy: -66.976 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -95.359 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -133.805 Dist. restrs. and SS energy: 46.957 (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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1374.254527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.254527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.703822 (E_RNA) where: Base-Base interactions energy: -1009.980 where: short stacking energy: -412.955 Base-Backbone interact. energy: -2.032 local terms energy: -414.691513 where: bonds (distance) C4'-P energy: -69.377 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -91.300 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -127.022 Dist. restrs. and SS energy: 52.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1369.473439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.473439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.440161 (E_RNA) where: Base-Base interactions energy: -1016.091 where: short stacking energy: -395.064 Base-Backbone interact. energy: -1.910 local terms energy: -404.439650 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -75.420 flat angles C4'-P-C4' energy: -86.549 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -126.126 Dist. restrs. and SS energy: 52.967 (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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1338.161180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.161180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.853639 (E_RNA) where: Base-Base interactions energy: -962.463 where: short stacking energy: -390.427 Base-Backbone interact. energy: -3.884 local terms energy: -413.506673 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -78.413 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -126.539 Dist. restrs. and SS energy: 41.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1276.561838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.561838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.971959 (E_RNA) where: Base-Base interactions energy: -921.917 where: short stacking energy: -377.265 Base-Backbone interact. energy: -0.759 local terms energy: -395.296479 where: bonds (distance) C4'-P energy: -77.253 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -60.206 tors. eta vs tors. theta energy: -120.095 Dist. restrs. and SS energy: 41.410 (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: 290 Temperature: 1.150000 Total energy: -1201.614815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.614815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.905980 (E_RNA) where: Base-Base interactions energy: -889.881 where: short stacking energy: -351.468 Base-Backbone interact. energy: 1.549 local terms energy: -357.574535 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -108.518 Dist. restrs. and SS energy: 44.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1189.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.828630 (E_RNA) where: Base-Base interactions energy: -856.298 where: short stacking energy: -360.109 Base-Backbone interact. energy: -1.248 local terms energy: -381.282675 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -75.421 flat angles C4'-P-C4' energy: -84.301 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -111.712 Dist. restrs. and SS energy: 49.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1155.946483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.946483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.765570 (E_RNA) where: Base-Base interactions energy: -827.335 where: short stacking energy: -343.763 Base-Backbone interact. energy: -1.849 local terms energy: -361.581686 where: bonds (distance) C4'-P energy: -69.678 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: 34.819 (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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1111.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.755677 (E_RNA) where: Base-Base interactions energy: -799.736 where: short stacking energy: -326.771 Base-Backbone interact. energy: -3.387 local terms energy: -349.632922 where: bonds (distance) C4'-P energy: -62.746 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -76.745 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -104.079 Dist. restrs. and SS energy: 40.906 (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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1078.780645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.780645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.663199 (E_RNA) where: Base-Base interactions energy: -801.077 where: short stacking energy: -316.754 Base-Backbone interact. energy: -0.750 local terms energy: -319.836780 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -98.163 Dist. restrs. and SS energy: 42.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1451.628816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.628816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.950759 (E_RNA) where: Base-Base interactions energy: -1053.679 where: short stacking energy: -411.289 Base-Backbone interact. energy: -2.014 local terms energy: -441.257236 where: bonds (distance) C4'-P energy: -79.165 bonds (distance) P-C4' energy: -76.646 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -62.568 tors. eta vs tors. theta energy: -135.937 Dist. restrs. and SS energy: 45.322 (S_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: 291 Temperature: 0.950000 Total energy: -1407.820284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.820284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.764121 (E_RNA) where: Base-Base interactions energy: -1046.997 where: short stacking energy: -421.284 Base-Backbone interact. energy: -2.600 local terms energy: -412.167067 where: bonds (distance) C4'-P energy: -78.177 bonds (distance) P-C4' energy: -77.183 flat angles C4'-P-C4' energy: -86.708 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -119.951 Dist. restrs. and SS energy: 53.944 (S_DIST_RNA) chem. 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: -1340.701032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.701032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.895028 (E_RNA) where: Base-Base interactions energy: -989.943 where: short stacking energy: -384.198 Base-Backbone interact. energy: -1.674 local terms energy: -404.278064 where: bonds (distance) C4'-P energy: -69.405 bonds (distance) P-C4' energy: -75.036 flat angles C4'-P-C4' energy: -86.075 flat angles P-C4'-P energy: -52.055 tors. eta vs tors. theta energy: -121.706 Dist. restrs. and SS energy: 55.194 (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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1355.949711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.949711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.069874 (E_RNA) where: Base-Base interactions energy: -1009.039 where: short stacking energy: -400.553 Base-Backbone interact. energy: 0.156 local terms energy: -390.187276 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -95.388 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -119.514 Dist. restrs. and SS energy: 43.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1290.871122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.871122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.819415 (E_RNA) where: Base-Base interactions energy: -922.682 where: short stacking energy: -384.901 Base-Backbone interact. energy: -3.717 local terms energy: -403.420418 where: bonds (distance) C4'-P energy: -71.424 bonds (distance) P-C4' energy: -70.417 flat angles C4'-P-C4' energy: -87.690 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -126.491 Dist. restrs. and SS energy: 38.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1232.604145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.604145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.640199 (E_RNA) where: Base-Base interactions energy: -901.467 where: short stacking energy: -364.085 Base-Backbone interact. energy: 0.544 local terms energy: -369.717243 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -80.101 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -106.282 Dist. restrs. and SS energy: 38.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1189.698470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.698470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.630346 (E_RNA) where: Base-Base interactions energy: -858.803 where: short stacking energy: -350.080 Base-Backbone interact. energy: -1.862 local terms energy: -373.965640 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -118.040 Dist. restrs. and SS energy: 44.932 (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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1146.555519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.555519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.037229 (E_RNA) where: Base-Base interactions energy: -819.161 where: short stacking energy: -341.737 Base-Backbone interact. energy: -1.524 local terms energy: -357.353153 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -55.030 tors. eta vs tors. theta energy: -112.136 Dist. restrs. and SS energy: 31.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1128.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.992058 (E_RNA) where: Base-Base interactions energy: -841.274 where: short stacking energy: -331.631 Base-Backbone interact. energy: 1.279 local terms energy: -326.997394 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 38.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1039.350409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.350409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.771436 (E_RNA) where: Base-Base interactions energy: -765.285 where: short stacking energy: -311.964 Base-Backbone interact. energy: -0.664 local terms energy: -310.822189 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 37.421 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1429.786260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.786260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.677884 (E_RNA) where: Base-Base interactions energy: -1056.675 where: short stacking energy: -425.620 Base-Backbone interact. energy: -1.250 local terms energy: -422.753054 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -78.028 flat angles C4'-P-C4' energy: -86.853 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -133.634 Dist. restrs. and SS energy: 50.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1395.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.598052 (E_RNA) where: Base-Base interactions energy: -1017.590 where: short stacking energy: -420.834 Base-Backbone interact. energy: -2.207 local terms energy: -430.800882 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -76.745 flat angles C4'-P-C4' energy: -90.108 flat angles P-C4'-P energy: -57.116 tors. eta vs tors. theta energy: -135.536 Dist. restrs. and SS energy: 55.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1362.272476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.272476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.903720 (E_RNA) where: Base-Base interactions energy: -1010.717 where: short stacking energy: -400.319 Base-Backbone interact. energy: -0.137 local terms energy: -396.049339 where: bonds (distance) C4'-P energy: -70.293 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -54.555 tors. eta vs tors. theta energy: -120.594 Dist. restrs. and SS energy: 44.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1318.862604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.862604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.630079 (E_RNA) where: Base-Base interactions energy: -984.416 where: short stacking energy: -386.877 Base-Backbone interact. energy: -1.849 local terms energy: -386.364853 where: bonds (distance) C4'-P energy: -67.007 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -89.189 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -117.436 Dist. restrs. and SS energy: 53.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1254.880863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.880863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.181680 (E_RNA) where: Base-Base interactions energy: -930.045 where: short stacking energy: -378.278 Base-Backbone interact. energy: -1.100 local terms energy: -368.036348 where: bonds (distance) C4'-P energy: -62.841 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -58.036 tors. eta vs tors. theta energy: -107.757 Dist. restrs. and SS energy: 44.301 (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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1222.022714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.022714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.159383 (E_RNA) where: Base-Base interactions energy: -877.805 where: short stacking energy: -347.307 Base-Backbone interact. energy: -1.822 local terms energy: -385.531951 where: bonds (distance) C4'-P energy: -67.457 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -78.136 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -111.258 Dist. restrs. and SS energy: 43.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1175.799856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.799856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.755457 (E_RNA) where: Base-Base interactions energy: -848.982 where: short stacking energy: -339.730 Base-Backbone interact. energy: -2.118 local terms energy: -364.654632 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -82.044 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -102.231 Dist. restrs. and SS energy: 39.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1116.779885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.779885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.390640 (E_RNA) where: Base-Base interactions energy: -822.902 where: short stacking energy: -319.652 Base-Backbone interact. energy: 3.565 local terms energy: -330.053120 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -107.909 Dist. restrs. and SS energy: 32.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1137.694302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.694302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.579347 (E_RNA) where: Base-Base interactions energy: -833.849 where: short stacking energy: -345.050 Base-Backbone interact. energy: -0.045 local terms energy: -337.685419 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -102.639 Dist. restrs. and SS energy: 33.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1074.320739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.320739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.769397 (E_RNA) where: Base-Base interactions energy: -813.216 where: short stacking energy: -314.662 Base-Backbone interact. energy: 1.361 local terms energy: -303.914136 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -97.959 Dist. restrs. and SS energy: 41.449 (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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1442.590230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.590230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.234010 (E_RNA) where: Base-Base interactions energy: -1052.462 where: short stacking energy: -447.318 Base-Backbone interact. energy: -1.696 local terms energy: -439.076014 where: bonds (distance) C4'-P energy: -76.077 bonds (distance) P-C4' energy: -77.145 flat angles C4'-P-C4' energy: -87.630 flat angles P-C4'-P energy: -60.320 tors. eta vs tors. theta energy: -137.903 Dist. restrs. and SS energy: 50.644 (S_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: 293 Temperature: 0.950000 Total energy: -1401.692287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.692287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.735194 (E_RNA) where: Base-Base interactions energy: -1033.687 where: short stacking energy: -415.092 Base-Backbone interact. energy: -1.438 local terms energy: -415.609826 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -79.537 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -133.997 Dist. restrs. and SS energy: 49.043 (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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1372.575323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.575323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.347075 (E_RNA) where: Base-Base interactions energy: -990.602 where: short stacking energy: -402.798 Base-Backbone interact. energy: 1.074 local terms energy: -425.818797 where: bonds (distance) C4'-P energy: -67.764 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -89.774 flat angles P-C4'-P energy: -64.605 tors. eta vs tors. theta energy: -129.788 Dist. restrs. and SS energy: 42.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1335.164907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.164907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.914578 (E_RNA) where: Base-Base interactions energy: -977.856 where: short stacking energy: -400.024 Base-Backbone interact. energy: -1.724 local terms energy: -403.334446 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -68.928 flat angles C4'-P-C4' energy: -87.154 flat angles P-C4'-P energy: -60.810 tors. eta vs tors. theta energy: -125.899 Dist. restrs. and SS energy: 47.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1257.026027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.026027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.031614 (E_RNA) where: Base-Base interactions energy: -909.200 where: short stacking energy: -366.227 Base-Backbone interact. energy: -1.113 local terms energy: -387.718610 where: bonds (distance) C4'-P energy: -67.005 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -84.301 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -117.176 Dist. restrs. and SS energy: 41.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1233.118377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.118377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.658438 (E_RNA) where: Base-Base interactions energy: -898.232 where: short stacking energy: -356.415 Base-Backbone interact. energy: 3.000 local terms energy: -386.426143 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -114.798 Dist. restrs. and SS energy: 48.540 (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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1180.227740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.227740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.679970 (E_RNA) where: Base-Base interactions energy: -855.601 where: short stacking energy: -352.284 Base-Backbone interact. energy: -3.236 local terms energy: -366.842871 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -103.667 Dist. restrs. and SS energy: 45.452 (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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1173.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.062555 (E_RNA) where: Base-Base interactions energy: -865.691 where: short stacking energy: -343.514 Base-Backbone interact. energy: -0.131 local terms energy: -351.240765 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -87.159 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -102.468 Dist. restrs. and SS energy: 43.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1104.135432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.135432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.026305 (E_RNA) where: Base-Base interactions energy: -809.072 where: short stacking energy: -323.201 Base-Backbone interact. energy: -1.947 local terms energy: -326.007302 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -88.046 Dist. restrs. and SS energy: 32.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1059.482139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.482139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.185982 (E_RNA) where: Base-Base interactions energy: -790.688 where: short stacking energy: -317.329 Base-Backbone interact. energy: 0.043 local terms energy: -306.541036 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: 37.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1421.731305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.731305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.217322 (E_RNA) where: Base-Base interactions energy: -1028.793 where: short stacking energy: -424.674 Base-Backbone interact. energy: -0.570 local terms energy: -443.854509 where: bonds (distance) C4'-P energy: -76.764 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -92.740 flat angles P-C4'-P energy: -59.393 tors. eta vs tors. theta energy: -136.167 Dist. restrs. and SS energy: 51.486 (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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1406.095924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.095924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.827887 (E_RNA) where: Base-Base interactions energy: -1015.193 where: short stacking energy: -416.645 Base-Backbone interact. energy: -0.177 local terms energy: -439.457160 where: bonds (distance) C4'-P energy: -82.498 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -89.489 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -132.413 Dist. restrs. and SS energy: 48.732 (S_DIST_RNA) chem. 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: -1376.714954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.714954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.383836 (E_RNA) where: Base-Base interactions energy: -1021.874 where: short stacking energy: -421.204 Base-Backbone interact. energy: -1.610 local terms energy: -405.900314 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -88.922 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -126.103 Dist. restrs. and SS energy: 52.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1326.538368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.714493 (E_RNA) where: Base-Base interactions energy: -967.017 where: short stacking energy: -389.006 Base-Backbone interact. energy: -1.400 local terms energy: -405.297564 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -84.613 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -121.792 Dist. restrs. and SS energy: 47.176 (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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1279.161583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.161583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.298035 (E_RNA) where: Base-Base interactions energy: -938.738 where: short stacking energy: -374.619 Base-Backbone interact. energy: -0.269 local terms energy: -387.290483 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -80.484 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -118.775 Dist. restrs. and SS energy: 47.136 (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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1218.281967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.281967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.743806 (E_RNA) where: Base-Base interactions energy: -899.649 where: short stacking energy: -362.187 Base-Backbone interact. energy: -0.384 local terms energy: -371.710595 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -84.848 flat angles P-C4'-P energy: -52.265 tors. eta vs tors. theta energy: -114.357 Dist. restrs. and SS energy: 53.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1262.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.785347 (E_RNA) where: Base-Base interactions energy: -930.570 where: short stacking energy: -384.482 Base-Backbone interact. energy: -1.479 local terms energy: -383.736280 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -117.853 Dist. restrs. and SS energy: 53.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1146.462944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.462944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.322581 (E_RNA) where: Base-Base interactions energy: -851.191 where: short stacking energy: -359.463 Base-Backbone interact. energy: 0.947 local terms energy: -346.078347 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -77.190 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -97.725 Dist. restrs. and SS energy: 49.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1110.020057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.020057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.083239 (E_RNA) where: Base-Base interactions energy: -819.081 where: short stacking energy: -335.357 Base-Backbone interact. energy: -1.546 local terms energy: -321.457000 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -99.398 Dist. restrs. and SS energy: 32.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1081.362425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.362425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.213171 (E_RNA) where: Base-Base interactions energy: -786.953 where: short stacking energy: -318.335 Base-Backbone interact. energy: -0.910 local terms energy: -344.350585 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -107.355 Dist. restrs. and SS energy: 50.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1422.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.292796 (E_RNA) where: Base-Base interactions energy: -1022.373 where: short stacking energy: -444.610 Base-Backbone interact. energy: -3.038 local terms energy: -447.881252 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -86.793 flat angles C4'-P-C4' energy: -82.892 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -138.650 Dist. restrs. and SS energy: 50.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1409.532371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.532371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.585601 (E_RNA) where: Base-Base interactions energy: -1020.343 where: short stacking energy: -416.883 Base-Backbone interact. energy: -1.132 local terms energy: -436.110646 where: bonds (distance) C4'-P energy: -71.814 bonds (distance) P-C4' energy: -77.584 flat angles C4'-P-C4' energy: -91.308 flat angles P-C4'-P energy: -60.188 tors. eta vs tors. theta energy: -135.217 Dist. restrs. and SS energy: 48.053 (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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1355.556344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.556344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.179782 (E_RNA) where: Base-Base interactions energy: -979.298 where: short stacking energy: -407.425 Base-Backbone interact. energy: -0.600 local terms energy: -427.282031 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -78.922 flat angles C4'-P-C4' energy: -92.836 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -128.918 Dist. restrs. and SS energy: 51.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1293.967549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.967549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.203860 (E_RNA) where: Base-Base interactions energy: -939.483 where: short stacking energy: -382.722 Base-Backbone interact. energy: 0.991 local terms energy: -405.712015 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -78.320 flat angles C4'-P-C4' energy: -90.539 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -116.710 Dist. restrs. and SS energy: 50.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1289.207262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.207262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.268098 (E_RNA) where: Base-Base interactions energy: -921.942 where: short stacking energy: -403.451 Base-Backbone interact. energy: -1.362 local terms energy: -408.964260 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -91.949 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -131.398 Dist. restrs. and SS energy: 43.061 (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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1259.544317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.544317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.710017 (E_RNA) where: Base-Base interactions energy: -922.026 where: short stacking energy: -375.761 Base-Backbone interact. energy: -0.747 local terms energy: -378.937405 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -116.197 Dist. restrs. and SS energy: 42.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1165.615249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.615249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.339503 (E_RNA) where: Base-Base interactions energy: -863.314 where: short stacking energy: -358.398 Base-Backbone interact. energy: 0.141 local terms energy: -349.167423 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -109.405 Dist. restrs. and SS energy: 46.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1142.217528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.217528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.662928 (E_RNA) where: Base-Base interactions energy: -855.914 where: short stacking energy: -359.788 Base-Backbone interact. energy: 0.087 local terms energy: -340.835861 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -69.261 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -110.463 Dist. restrs. and SS energy: 54.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1145.857495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.857495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.315497 (E_RNA) where: Base-Base interactions energy: -819.261 where: short stacking energy: -343.939 Base-Backbone interact. energy: -0.184 local terms energy: -366.870107 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -81.689 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -114.672 Dist. restrs. and SS energy: 40.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1097.666146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.666146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.298437 (E_RNA) where: Base-Base interactions energy: -791.917 where: short stacking energy: -322.607 Base-Backbone interact. energy: -0.604 local terms energy: -352.777658 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -108.573 Dist. restrs. and SS energy: 47.632 (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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1448.978228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.978228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.260144 (E_RNA) where: Base-Base interactions energy: -1052.939 where: short stacking energy: -428.331 Base-Backbone interact. energy: -2.552 local terms energy: -447.769000 where: bonds (distance) C4'-P energy: -78.159 bonds (distance) P-C4' energy: -81.415 flat angles C4'-P-C4' energy: -87.484 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -132.773 Dist. restrs. and SS energy: 54.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1399.027843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.027843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.795050 (E_RNA) where: Base-Base interactions energy: -1029.518 where: short stacking energy: -419.823 Base-Backbone interact. energy: -3.258 local terms energy: -424.018438 where: bonds (distance) C4'-P energy: -79.648 bonds (distance) P-C4' energy: -68.236 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -127.469 Dist. restrs. and SS energy: 57.767 (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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1388.987740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.987740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.177671 (E_RNA) where: Base-Base interactions energy: -1024.268 where: short stacking energy: -411.303 Base-Backbone interact. energy: -0.892 local terms energy: -418.018546 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -71.803 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -58.152 tors. eta vs tors. theta energy: -130.535 Dist. restrs. and SS energy: 54.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1299.207557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.207557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.315097 (E_RNA) where: Base-Base interactions energy: -937.209 where: short stacking energy: -374.402 Base-Backbone interact. energy: -2.085 local terms energy: -400.021270 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -110.559 Dist. restrs. and SS energy: 40.108 (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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1299.876184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.876184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.341846 (E_RNA) where: Base-Base interactions energy: -944.675 where: short stacking energy: -387.520 Base-Backbone interact. energy: -0.167 local terms energy: -399.500452 where: bonds (distance) C4'-P energy: -74.892 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -86.201 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -113.322 Dist. restrs. and SS energy: 44.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1295.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.063376 (E_RNA) where: Base-Base interactions energy: -951.233 where: short stacking energy: -385.695 Base-Backbone interact. energy: -0.834 local terms energy: -394.996571 where: bonds (distance) C4'-P energy: -71.120 bonds (distance) P-C4' energy: -69.085 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -54.802 tors. eta vs tors. theta energy: -121.853 Dist. restrs. and SS energy: 51.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1175.756832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.756832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.774881 (E_RNA) where: Base-Base interactions energy: -873.171 where: short stacking energy: -352.748 Base-Backbone interact. energy: -0.734 local terms energy: -359.869929 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -106.976 Dist. restrs. and SS energy: 58.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1151.633873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.633873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.771757 (E_RNA) where: Base-Base interactions energy: -827.254 where: short stacking energy: -349.208 Base-Backbone interact. energy: -1.005 local terms energy: -362.513362 where: bonds (distance) C4'-P energy: -61.498 bonds (distance) P-C4' energy: -78.457 flat angles C4'-P-C4' energy: -81.077 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -102.425 Dist. restrs. and SS energy: 39.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1079.088440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.088440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.176227 (E_RNA) where: Base-Base interactions energy: -787.934 where: short stacking energy: -322.397 Base-Backbone interact. energy: -0.031 local terms energy: -332.210884 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -81.957 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -92.443 Dist. restrs. and SS energy: 41.088 (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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1072.892249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.892249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.099046 (E_RNA) where: Base-Base interactions energy: -769.363 where: short stacking energy: -314.800 Base-Backbone interact. energy: -2.116 local terms energy: -328.619885 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: 27.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1441.987843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.987843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.524006 (E_RNA) where: Base-Base interactions energy: -1054.141 where: short stacking energy: -420.603 Base-Backbone interact. energy: -2.845 local terms energy: -435.537978 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -84.581 flat angles C4'-P-C4' energy: -86.919 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -129.122 Dist. restrs. and SS energy: 50.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1392.048767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.048767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.797282 (E_RNA) where: Base-Base interactions energy: -1021.624 where: short stacking energy: -426.011 Base-Backbone interact. energy: -1.511 local terms energy: -422.662340 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -79.242 flat angles C4'-P-C4' energy: -86.117 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -131.091 Dist. restrs. and SS energy: 53.749 (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: 297 Temperature: 1.000000 Total energy: -1383.981684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.981684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.164454 (E_RNA) where: Base-Base interactions energy: -1016.035 where: short stacking energy: -402.361 Base-Backbone interact. energy: -0.893 local terms energy: -421.235733 where: bonds (distance) C4'-P energy: -75.558 bonds (distance) P-C4' energy: -74.415 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -127.707 Dist. restrs. and SS energy: 54.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1280.403981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.403981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.713252 (E_RNA) where: Base-Base interactions energy: -934.810 where: short stacking energy: -405.242 Base-Backbone interact. energy: -0.954 local terms energy: -390.949641 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -84.278 flat angles P-C4'-P energy: -62.364 tors. eta vs tors. theta energy: -113.770 Dist. restrs. and SS energy: 46.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1302.065131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.065131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.373369 (E_RNA) where: Base-Base interactions energy: -934.292 where: short stacking energy: -376.951 Base-Backbone interact. energy: -0.846 local terms energy: -411.235427 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -75.079 flat angles C4'-P-C4' energy: -93.532 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -126.645 Dist. restrs. and SS energy: 44.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1257.558744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.558744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.035507 (E_RNA) where: Base-Base interactions energy: -924.981 where: short stacking energy: -383.837 Base-Backbone interact. energy: 2.050 local terms energy: -383.105030 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -81.920 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -115.486 Dist. restrs. and SS energy: 48.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1205.398079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.398079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.106065 (E_RNA) where: Base-Base interactions energy: -883.030 where: short stacking energy: -350.896 Base-Backbone interact. energy: -0.317 local terms energy: -373.759649 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -71.233 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -112.662 Dist. restrs. and SS energy: 51.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1130.091599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.091599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.306461 (E_RNA) where: Base-Base interactions energy: -844.953 where: short stacking energy: -332.977 Base-Backbone interact. energy: 0.269 local terms energy: -334.623047 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -72.683 flat angles P-C4'-P energy: -50.034 tors. eta vs tors. theta energy: -92.425 Dist. restrs. and SS energy: 49.215 (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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1078.678091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.678091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.578326 (E_RNA) where: Base-Base interactions energy: -786.086 where: short stacking energy: -326.093 Base-Backbone interact. energy: -3.308 local terms energy: -330.183965 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -94.604 Dist. restrs. and SS energy: 40.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1116.858506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.858506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.773700 (E_RNA) where: Base-Base interactions energy: -812.037 where: short stacking energy: -322.676 Base-Backbone interact. energy: -2.500 local terms energy: -339.237057 where: bonds (distance) C4'-P energy: -65.986 bonds (distance) P-C4' energy: -77.666 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -101.075 Dist. restrs. and SS energy: 36.915 (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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1444.610990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.610990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.528906 (E_RNA) where: Base-Base interactions energy: -1066.904 where: short stacking energy: -433.626 Base-Backbone interact. energy: -2.811 local terms energy: -426.814355 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -78.979 flat angles C4'-P-C4' energy: -85.842 flat angles P-C4'-P energy: -61.887 tors. eta vs tors. theta energy: -131.039 Dist. restrs. and SS energy: 51.918 (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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1395.807794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.807794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.677580 (E_RNA) where: Base-Base interactions energy: -1018.082 where: short stacking energy: -418.850 Base-Backbone interact. energy: -2.264 local terms energy: -432.331436 where: bonds (distance) C4'-P energy: -73.352 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -87.248 flat angles P-C4'-P energy: -68.610 tors. eta vs tors. theta energy: -128.567 Dist. restrs. and SS energy: 56.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1374.977038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.977038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.088401 (E_RNA) where: Base-Base interactions energy: -1032.769 where: short stacking energy: -418.595 Base-Backbone interact. energy: -1.257 local terms energy: -397.061908 where: bonds (distance) C4'-P energy: -80.685 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -83.677 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -128.488 Dist. restrs. and SS energy: 56.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1306.138586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.138586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.261738 (E_RNA) where: Base-Base interactions energy: -967.230 where: short stacking energy: -393.497 Base-Backbone interact. energy: -1.639 local terms energy: -379.392394 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -66.343 flat angles C4'-P-C4' energy: -82.786 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -117.622 Dist. restrs. and SS energy: 42.123 (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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1292.689561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.689561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.901808 (E_RNA) where: Base-Base interactions energy: -946.175 where: short stacking energy: -387.475 Base-Backbone interact. energy: 4.390 local terms energy: -401.117028 where: bonds (distance) C4'-P energy: -80.804 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -82.095 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -115.779 Dist. restrs. and SS energy: 50.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1250.166252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.166252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.864095 (E_RNA) where: Base-Base interactions energy: -912.537 where: short stacking energy: -368.631 Base-Backbone interact. energy: -0.047 local terms energy: -385.280243 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -78.611 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -118.269 Dist. restrs. and SS energy: 47.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1213.868843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.868843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.648887 (E_RNA) where: Base-Base interactions energy: -918.809 where: short stacking energy: -360.431 Base-Backbone interact. energy: 0.859 local terms energy: -357.698878 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -114.333 Dist. restrs. and SS energy: 61.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1138.658447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.658447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.332705 (E_RNA) where: Base-Base interactions energy: -834.406 where: short stacking energy: -324.514 Base-Backbone interact. energy: -1.472 local terms energy: -352.455201 where: bonds (distance) C4'-P energy: -73.120 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -73.086 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -99.602 Dist. restrs. and SS energy: 49.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1124.276816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.276816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.131509 (E_RNA) where: Base-Base interactions energy: -824.594 where: short stacking energy: -324.830 Base-Backbone interact. energy: -1.323 local terms energy: -337.213833 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -76.649 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -102.596 Dist. restrs. and SS energy: 38.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1064.357542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.525248 (E_RNA) where: Base-Base interactions energy: -778.804 where: short stacking energy: -320.453 Base-Backbone interact. energy: -1.607 local terms energy: -328.113601 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -98.275 Dist. restrs. and SS energy: 44.168 (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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1437.512732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.512732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.591605 (E_RNA) where: Base-Base interactions energy: -1061.669 where: short stacking energy: -424.200 Base-Backbone interact. energy: -2.240 local terms energy: -421.683295 where: bonds (distance) C4'-P energy: -81.032 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -84.043 flat angles P-C4'-P energy: -58.721 tors. eta vs tors. theta energy: -126.888 Dist. restrs. and SS energy: 48.079 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1403.420160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.420160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.333293 (E_RNA) where: Base-Base interactions energy: -1026.362 where: short stacking energy: -411.644 Base-Backbone interact. energy: -2.188 local terms energy: -428.783697 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -83.690 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -63.052 tors. eta vs tors. theta energy: -125.173 Dist. restrs. and SS energy: 53.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1386.285522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.285522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.722319 (E_RNA) where: Base-Base interactions energy: -1010.842 where: short stacking energy: -408.448 Base-Backbone interact. energy: -1.213 local terms energy: -434.666853 where: bonds (distance) C4'-P energy: -69.697 bonds (distance) P-C4' energy: -80.974 flat angles C4'-P-C4' energy: -83.755 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -134.096 Dist. restrs. and SS energy: 60.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1333.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.467581 (E_RNA) where: Base-Base interactions energy: -975.913 where: short stacking energy: -422.584 Base-Backbone interact. energy: -0.737 local terms energy: -406.817428 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -80.807 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -128.209 Dist. restrs. and SS energy: 49.731 (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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1275.204764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.204764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.326845 (E_RNA) where: Base-Base interactions energy: -946.535 where: short stacking energy: -383.871 Base-Backbone interact. energy: -0.754 local terms energy: -375.038139 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -74.222 flat angles C4'-P-C4' energy: -76.404 flat angles P-C4'-P energy: -51.653 tors. eta vs tors. theta energy: -111.530 Dist. restrs. and SS energy: 47.122 (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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1282.630585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.630585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.822144 (E_RNA) where: Base-Base interactions energy: -944.252 where: short stacking energy: -394.398 Base-Backbone interact. energy: -1.532 local terms energy: -384.038024 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -52.940 tors. eta vs tors. theta energy: -126.245 Dist. restrs. and SS energy: 47.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1196.046488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.046488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.063742 (E_RNA) where: Base-Base interactions energy: -870.532 where: short stacking energy: -355.064 Base-Backbone interact. energy: -1.468 local terms energy: -375.063213 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -113.150 Dist. restrs. and SS energy: 51.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1145.563206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.563206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.034076 (E_RNA) where: Base-Base interactions energy: -827.337 where: short stacking energy: -346.890 Base-Backbone interact. energy: -0.183 local terms energy: -346.514010 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -77.446 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -104.376 Dist. restrs. and SS energy: 28.471 (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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1160.308416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.308416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.507229 (E_RNA) where: Base-Base interactions energy: -865.368 where: short stacking energy: -351.146 Base-Backbone interact. energy: 0.335 local terms energy: -347.473938 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -63.687 flat angles C4'-P-C4' energy: -79.610 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -102.361 Dist. restrs. and SS energy: 52.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1031.760825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.760825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.041308 (E_RNA) where: Base-Base interactions energy: -765.131 where: short stacking energy: -317.642 Base-Backbone interact. energy: -0.632 local terms energy: -315.278316 where: bonds (distance) C4'-P energy: -66.065 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -85.722 Dist. restrs. and SS energy: 49.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1430.655407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.655407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.665185 (E_RNA) where: Base-Base interactions energy: -1037.849 where: short stacking energy: -420.698 Base-Backbone interact. energy: -3.371 local terms energy: -444.445469 where: bonds (distance) C4'-P energy: -85.954 bonds (distance) P-C4' energy: -77.103 flat angles C4'-P-C4' energy: -89.255 flat angles P-C4'-P energy: -66.755 tors. eta vs tors. theta energy: -125.377 Dist. restrs. and SS energy: 55.010 (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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1398.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.584834 (E_RNA) where: Base-Base interactions energy: -1032.974 where: short stacking energy: -409.823 Base-Backbone interact. energy: -2.833 local terms energy: -411.777754 where: bonds (distance) C4'-P energy: -79.829 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -88.459 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -127.951 Dist. restrs. and SS energy: 48.601 (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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1376.957384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.957384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.230171 (E_RNA) where: Base-Base interactions energy: -1020.720 where: short stacking energy: -398.735 Base-Backbone interact. energy: -1.675 local terms energy: -408.834276 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -91.245 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -120.305 Dist. restrs. and SS energy: 54.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1331.638264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.638264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.433134 (E_RNA) where: Base-Base interactions energy: -985.599 where: short stacking energy: -410.858 Base-Backbone interact. energy: -1.105 local terms energy: -395.729390 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -69.756 flat angles C4'-P-C4' energy: -77.244 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -125.679 Dist. restrs. and SS energy: 50.795 (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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1302.464880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.464880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.327565 (E_RNA) where: Base-Base interactions energy: -951.137 where: short stacking energy: -369.956 Base-Backbone interact. energy: -0.431 local terms energy: -397.759576 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -83.559 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -109.009 Dist. restrs. and SS energy: 46.863 (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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1215.736465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.736465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.867237 (E_RNA) where: Base-Base interactions energy: -882.842 where: short stacking energy: -351.439 Base-Backbone interact. energy: -1.315 local terms energy: -379.710228 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -64.932 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: 48.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1231.087404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.087404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.385682 (E_RNA) where: Base-Base interactions energy: -906.540 where: short stacking energy: -357.769 Base-Backbone interact. energy: -0.716 local terms energy: -372.129187 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -81.833 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -109.645 Dist. restrs. and SS energy: 48.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1167.402182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.402182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.609024 (E_RNA) where: Base-Base interactions energy: -849.185 where: short stacking energy: -359.852 Base-Backbone interact. energy: -2.360 local terms energy: -356.063453 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -79.292 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -115.063 Dist. restrs. and SS energy: 40.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1138.995843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.995843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.608935 (E_RNA) where: Base-Base interactions energy: -845.495 where: short stacking energy: -346.752 Base-Backbone interact. energy: -0.524 local terms energy: -340.590254 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -105.676 Dist. restrs. and SS energy: 47.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1011.020712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.020712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.555444 (E_RNA) where: Base-Base interactions energy: -728.501 where: short stacking energy: -279.130 Base-Backbone interact. energy: -2.264 local terms energy: -315.789980 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -75.969 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: 35.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1434.997527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.997527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.239883 (E_RNA) where: Base-Base interactions energy: -1068.095 where: short stacking energy: -430.591 Base-Backbone interact. energy: -2.165 local terms energy: -422.980573 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -86.625 flat angles P-C4'-P energy: -67.442 tors. eta vs tors. theta energy: -132.307 Dist. restrs. and SS energy: 58.242 (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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1419.772084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.772084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.779650 (E_RNA) where: Base-Base interactions energy: -1040.053 where: short stacking energy: -410.873 Base-Backbone interact. energy: -0.845 local terms energy: -428.881988 where: bonds (distance) C4'-P energy: -69.998 bonds (distance) P-C4' energy: -76.681 flat angles C4'-P-C4' energy: -90.786 flat angles P-C4'-P energy: -59.040 tors. eta vs tors. theta energy: -132.377 Dist. restrs. and SS energy: 50.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1369.663477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.663477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.637319 (E_RNA) where: Base-Base interactions energy: -991.099 where: short stacking energy: -397.054 Base-Backbone interact. energy: -2.538 local terms energy: -428.000269 where: bonds (distance) C4'-P energy: -71.979 bonds (distance) P-C4' energy: -85.730 flat angles C4'-P-C4' energy: -86.976 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -126.004 Dist. restrs. and SS energy: 51.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1333.927354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.927354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.458279 (E_RNA) where: Base-Base interactions energy: -970.931 where: short stacking energy: -401.331 Base-Backbone interact. energy: -2.813 local terms energy: -403.713889 where: bonds (distance) C4'-P energy: -63.097 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -84.433 flat angles P-C4'-P energy: -58.931 tors. eta vs tors. theta energy: -127.391 Dist. restrs. and SS energy: 43.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1314.480527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.480527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.461746 (E_RNA) where: Base-Base interactions energy: -958.902 where: short stacking energy: -390.063 Base-Backbone interact. energy: -5.144 local terms energy: -402.415197 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -79.302 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -128.625 Dist. restrs. and SS energy: 51.981 (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: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1210.128855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.128855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.061944 (E_RNA) where: Base-Base interactions energy: -877.967 where: short stacking energy: -367.032 Base-Backbone interact. energy: -0.618 local terms energy: -384.477227 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -71.424 flat angles C4'-P-C4' energy: -82.070 flat angles P-C4'-P energy: -55.817 tors. eta vs tors. theta energy: -103.382 Dist. restrs. and SS energy: 52.933 (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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1140.597606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.597606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.266839 (E_RNA) where: Base-Base interactions energy: -845.696 where: short stacking energy: -358.315 Base-Backbone interact. energy: -2.441 local terms energy: -337.129847 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -52.443 tors. eta vs tors. theta energy: -100.666 Dist. restrs. and SS energy: 44.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1208.659876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.659876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.546722 (E_RNA) where: Base-Base interactions energy: -889.723 where: short stacking energy: -365.345 Base-Backbone interact. energy: 4.873 local terms energy: -361.697242 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -54.114 tors. eta vs tors. theta energy: -119.118 Dist. restrs. and SS energy: 37.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1135.735865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.735865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.162194 (E_RNA) where: Base-Base interactions energy: -854.001 where: short stacking energy: -353.142 Base-Backbone interact. energy: 0.504 local terms energy: -323.665071 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -107.720 Dist. restrs. and SS energy: 41.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1080.358272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.358272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.391840 (E_RNA) where: Base-Base interactions energy: -816.090 where: short stacking energy: -339.449 Base-Backbone interact. energy: -0.155 local terms energy: -317.146286 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -97.383 Dist. restrs. and SS energy: 53.034 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1435.630496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.630496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.059314 (E_RNA) where: Base-Base interactions energy: -1054.206 where: short stacking energy: -432.340 Base-Backbone interact. energy: -2.160 local terms energy: -431.693194 where: bonds (distance) C4'-P energy: -86.286 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -90.496 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -134.526 Dist. restrs. and SS energy: 52.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1428.342851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.342851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.878887 (E_RNA) where: Base-Base interactions energy: -1046.008 where: short stacking energy: -406.191 Base-Backbone interact. energy: -2.946 local terms energy: -431.925219 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -81.358 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -60.506 tors. eta vs tors. theta energy: -132.857 Dist. restrs. and SS energy: 52.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1358.719425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.719425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.751312 (E_RNA) where: Base-Base interactions energy: -1012.060 where: short stacking energy: -405.790 Base-Backbone interact. energy: -3.162 local terms energy: -395.529363 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -128.619 Dist. restrs. and SS energy: 52.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1339.225802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.225802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.904796 (E_RNA) where: Base-Base interactions energy: -960.745 where: short stacking energy: -411.632 Base-Backbone interact. energy: -1.182 local terms energy: -426.978463 where: bonds (distance) C4'-P energy: -73.562 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -82.422 flat angles P-C4'-P energy: -65.218 tors. eta vs tors. theta energy: -127.913 Dist. restrs. and SS energy: 49.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1315.007505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.170235 (E_RNA) where: Base-Base interactions energy: -943.450 where: short stacking energy: -393.082 Base-Backbone interact. energy: -0.544 local terms energy: -418.175998 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -70.219 tors. eta vs tors. theta energy: -128.281 Dist. restrs. and SS energy: 47.163 (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: 302 Temperature: 1.150000 Total energy: -1243.194952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.194952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.719648 (E_RNA) where: Base-Base interactions energy: -919.276 where: short stacking energy: -364.578 Base-Backbone interact. energy: -0.564 local terms energy: -372.880497 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -61.553 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 49.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1180.413286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.413286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.677382 (E_RNA) where: Base-Base interactions energy: -841.491 where: short stacking energy: -348.288 Base-Backbone interact. energy: -1.008 local terms energy: -379.178398 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -110.805 Dist. restrs. and SS energy: 41.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1201.233559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.233559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.605758 (E_RNA) where: Base-Base interactions energy: -882.884 where: short stacking energy: -350.863 Base-Backbone interact. energy: -1.639 local terms energy: -369.082266 where: bonds (distance) C4'-P energy: -73.983 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -54.963 tors. eta vs tors. theta energy: -111.858 Dist. restrs. and SS energy: 52.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1143.016972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.016972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.891714 (E_RNA) where: Base-Base interactions energy: -842.165 where: short stacking energy: -361.111 Base-Backbone interact. energy: -1.340 local terms energy: -338.386414 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -77.719 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -108.459 Dist. restrs. and SS energy: 38.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1011.708649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.708649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.823757 (E_RNA) where: Base-Base interactions energy: -754.921 where: short stacking energy: -316.033 Base-Backbone interact. energy: -2.781 local terms energy: -296.122287 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -84.391 Dist. restrs. and SS energy: 42.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1416.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.410110 (E_RNA) where: Base-Base interactions energy: -1042.290 where: short stacking energy: -431.136 Base-Backbone interact. energy: -3.779 local terms energy: -425.340437 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -127.536 Dist. restrs. and SS energy: 55.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1407.742458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.742458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.098364 (E_RNA) where: Base-Base interactions energy: -1036.729 where: short stacking energy: -420.378 Base-Backbone interact. energy: -0.305 local terms energy: -430.063691 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -76.818 flat angles C4'-P-C4' energy: -86.146 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -131.338 Dist. restrs. and SS energy: 59.356 (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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1350.252852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.252852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.625193 (E_RNA) where: Base-Base interactions energy: -973.137 where: short stacking energy: -411.525 Base-Backbone interact. energy: -4.193 local terms energy: -433.294218 where: bonds (distance) C4'-P energy: -77.328 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -94.889 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 60.372 (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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1338.903168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.239535 (E_RNA) where: Base-Base interactions energy: -960.598 where: short stacking energy: -397.277 Base-Backbone interact. energy: -1.166 local terms energy: -428.475373 where: bonds (distance) C4'-P energy: -79.336 bonds (distance) P-C4' energy: -75.398 flat angles C4'-P-C4' energy: -95.003 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -123.616 Dist. restrs. and SS energy: 51.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1284.219615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.219615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.833040 (E_RNA) where: Base-Base interactions energy: -912.234 where: short stacking energy: -388.558 Base-Backbone interact. energy: -3.081 local terms energy: -411.518002 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -81.046 flat angles C4'-P-C4' energy: -81.627 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -126.858 Dist. restrs. and SS energy: 42.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1232.865868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.865868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.329794 (E_RNA) where: Base-Base interactions energy: -908.621 where: short stacking energy: -388.321 Base-Backbone interact. energy: -2.011 local terms energy: -371.697992 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -74.758 flat angles C4'-P-C4' energy: -83.438 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -112.591 Dist. restrs. and SS energy: 49.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1192.525375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.525375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.522608 (E_RNA) where: Base-Base interactions energy: -877.264 where: short stacking energy: -362.880 Base-Backbone interact. energy: -1.452 local terms energy: -354.807014 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -99.720 Dist. restrs. and SS energy: 40.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1166.243334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.243334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.467238 (E_RNA) where: Base-Base interactions energy: -860.524 where: short stacking energy: -356.175 Base-Backbone interact. energy: -2.938 local terms energy: -352.005767 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -67.960 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -112.304 Dist. restrs. and SS energy: 49.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1161.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.498088 (E_RNA) where: Base-Base interactions energy: -847.635 where: short stacking energy: -335.219 Base-Backbone interact. energy: 1.175 local terms energy: -354.038324 where: bonds (distance) C4'-P energy: -74.393 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -105.510 Dist. restrs. and SS energy: 38.565 (S_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: 303 Temperature: 1.350000 Total energy: -1027.412548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.412548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.768239 (E_RNA) where: Base-Base interactions energy: -776.918 where: short stacking energy: -315.691 Base-Backbone interact. energy: 0.502 local terms energy: -298.352582 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -82.468 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 47.356 (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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1431.622000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.622000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.325109 (E_RNA) where: Base-Base interactions energy: -1040.789 where: short stacking energy: -412.029 Base-Backbone interact. energy: -2.578 local terms energy: -441.957997 where: bonds (distance) C4'-P energy: -77.674 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -65.758 tors. eta vs tors. theta energy: -132.631 Dist. restrs. and SS energy: 53.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1387.866033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.866033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.051621 (E_RNA) where: Base-Base interactions energy: -1024.278 where: short stacking energy: -393.812 Base-Backbone interact. energy: -2.245 local terms energy: -413.528097 where: bonds (distance) C4'-P energy: -77.067 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -124.966 Dist. restrs. and SS energy: 52.186 (S_DIST_RNA) chem. 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: -1342.927565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.927565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.257146 (E_RNA) where: Base-Base interactions energy: -987.454 where: short stacking energy: -394.294 Base-Backbone interact. energy: -2.169 local terms energy: -409.634555 where: bonds (distance) C4'-P energy: -64.937 bonds (distance) P-C4' energy: -78.069 flat angles C4'-P-C4' energy: -80.087 flat angles P-C4'-P energy: -66.849 tors. eta vs tors. theta energy: -119.693 Dist. restrs. and SS energy: 56.330 (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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1298.131233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.131233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.416335 (E_RNA) where: Base-Base interactions energy: -953.313 where: short stacking energy: -397.010 Base-Backbone interact. energy: 1.337 local terms energy: -389.440400 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -80.865 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -120.280 Dist. restrs. and SS energy: 43.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1310.495342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.495342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.326640 (E_RNA) where: Base-Base interactions energy: -951.276 where: short stacking energy: -386.571 Base-Backbone interact. energy: -1.743 local terms energy: -405.306979 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -87.050 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -130.887 Dist. restrs. and SS energy: 47.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1252.019234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.019234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.824779 (E_RNA) where: Base-Base interactions energy: -907.906 where: short stacking energy: -359.184 Base-Backbone interact. energy: 0.601 local terms energy: -381.519312 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -77.718 flat angles C4'-P-C4' energy: -80.161 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -105.175 Dist. restrs. and SS energy: 36.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1194.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.614719 (E_RNA) where: Base-Base interactions energy: -878.901 where: short stacking energy: -349.871 Base-Backbone interact. energy: -0.299 local terms energy: -357.414823 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -79.072 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -115.401 Dist. restrs. and SS energy: 42.143 (S_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: 304 Temperature: 1.250000 Total energy: -1148.629002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.629002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.028696 (E_RNA) where: Base-Base interactions energy: -859.726 where: short stacking energy: -346.796 Base-Backbone interact. energy: 1.632 local terms energy: -344.934728 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -112.210 Dist. restrs. and SS energy: 54.400 (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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1155.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.222793 (E_RNA) where: Base-Base interactions energy: -843.238 where: short stacking energy: -370.574 Base-Backbone interact. energy: -1.158 local terms energy: -353.826386 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -117.091 Dist. restrs. and SS energy: 42.733 (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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -993.411484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.411484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.218590 (E_RNA) where: Base-Base interactions energy: -713.259 where: short stacking energy: -309.391 Base-Backbone interact. energy: -0.451 local terms energy: -323.508253 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -84.414 Dist. restrs. and SS energy: 43.807 (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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1436.413388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.413388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.627951 (E_RNA) where: Base-Base interactions energy: -1045.113 where: short stacking energy: -421.623 Base-Backbone interact. energy: -2.505 local terms energy: -438.010423 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -74.226 flat angles C4'-P-C4' energy: -95.089 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -129.251 Dist. restrs. and SS energy: 49.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1399.525778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.525778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.512022 (E_RNA) where: Base-Base interactions energy: -1024.565 where: short stacking energy: -419.757 Base-Backbone interact. energy: -1.855 local terms energy: -425.092038 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -90.258 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -124.916 Dist. restrs. and SS energy: 51.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1346.491931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.491931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.213899 (E_RNA) where: Base-Base interactions energy: -991.768 where: short stacking energy: -387.840 Base-Backbone interact. energy: -1.255 local terms energy: -408.190496 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -83.379 flat angles P-C4'-P energy: -62.160 tors. eta vs tors. theta energy: -126.880 Dist. restrs. and SS energy: 54.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1333.000005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.000005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.128072 (E_RNA) where: Base-Base interactions energy: -944.501 where: short stacking energy: -386.330 Base-Backbone interact. energy: -2.471 local terms energy: -428.155937 where: bonds (distance) C4'-P energy: -69.519 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -88.695 flat angles P-C4'-P energy: -65.632 tors. eta vs tors. theta energy: -125.596 Dist. restrs. and SS energy: 42.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1278.443343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.443343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.713853 (E_RNA) where: Base-Base interactions energy: -941.436 where: short stacking energy: -387.886 Base-Backbone interact. energy: -0.916 local terms energy: -385.361595 where: bonds (distance) C4'-P energy: -69.505 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -120.077 Dist. restrs. and SS energy: 49.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1245.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.172014 (E_RNA) where: Base-Base interactions energy: -914.943 where: short stacking energy: -375.059 Base-Backbone interact. energy: 1.120 local terms energy: -381.348884 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -119.162 Dist. restrs. and SS energy: 49.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1239.448673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.448673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.140955 (E_RNA) where: Base-Base interactions energy: -907.226 where: short stacking energy: -367.221 Base-Backbone interact. energy: -1.709 local terms energy: -379.205842 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -109.632 Dist. restrs. and SS energy: 48.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1179.955061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.955061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.632074 (E_RNA) where: Base-Base interactions energy: -868.233 where: short stacking energy: -373.483 Base-Backbone interact. energy: 0.300 local terms energy: -358.698993 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -88.807 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -110.324 Dist. restrs. and SS energy: 46.677 (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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1151.480955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.480955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.914826 (E_RNA) where: Base-Base interactions energy: -846.160 where: short stacking energy: -355.431 Base-Backbone interact. energy: -0.728 local terms energy: -362.025895 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -113.624 Dist. restrs. and SS energy: 57.434 (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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1069.566696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.566696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.945691 (E_RNA) where: Base-Base interactions energy: -800.856 where: short stacking energy: -320.152 Base-Backbone interact. energy: 0.121 local terms energy: -312.210512 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -92.735 Dist. restrs. and SS energy: 43.379 (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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1438.655428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.655428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.358948 (E_RNA) where: Base-Base interactions energy: -1057.920 where: short stacking energy: -423.722 Base-Backbone interact. energy: -1.567 local terms energy: -434.871530 where: bonds (distance) C4'-P energy: -74.782 bonds (distance) P-C4' energy: -78.606 flat angles C4'-P-C4' energy: -87.858 flat angles P-C4'-P energy: -63.525 tors. eta vs tors. theta energy: -130.101 Dist. restrs. and SS energy: 55.704 (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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1388.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.388491 (E_RNA) where: Base-Base interactions energy: -1003.436 where: short stacking energy: -420.647 Base-Backbone interact. energy: -1.728 local terms energy: -435.224584 where: bonds (distance) C4'-P energy: -73.691 bonds (distance) P-C4' energy: -82.874 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -132.957 Dist. restrs. and SS energy: 52.010 (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: 306 Temperature: 1.000000 Total energy: -1336.200134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.200134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.926378 (E_RNA) where: Base-Base interactions energy: -986.966 where: short stacking energy: -414.329 Base-Backbone interact. energy: 0.089 local terms energy: -401.049844 where: bonds (distance) C4'-P energy: -83.003 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -75.829 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -127.506 Dist. restrs. and SS energy: 51.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1366.858679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.858679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.653914 (E_RNA) where: Base-Base interactions energy: -986.423 where: short stacking energy: -403.314 Base-Backbone interact. energy: -1.298 local terms energy: -418.932984 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -88.754 flat angles P-C4'-P energy: -60.986 tors. eta vs tors. theta energy: -130.385 Dist. restrs. and SS energy: 39.795 (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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1302.502062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.502062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.322314 (E_RNA) where: Base-Base interactions energy: -959.816 where: short stacking energy: -404.045 Base-Backbone interact. energy: -2.646 local terms energy: -384.860112 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -80.570 flat angles P-C4'-P energy: -51.463 tors. eta vs tors. theta energy: -119.580 Dist. restrs. and SS energy: 44.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1287.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.831868 (E_RNA) where: Base-Base interactions energy: -926.590 where: short stacking energy: -376.256 Base-Backbone interact. energy: -2.727 local terms energy: -405.514272 where: bonds (distance) C4'-P energy: -86.837 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -77.779 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -115.712 Dist. restrs. and SS energy: 47.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1244.422383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.422383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.446751 (E_RNA) where: Base-Base interactions energy: -908.878 where: short stacking energy: -369.477 Base-Backbone interact. energy: -1.899 local terms energy: -375.669563 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -84.938 flat angles P-C4'-P energy: -60.282 tors. eta vs tors. theta energy: -115.111 Dist. restrs. and SS energy: 42.024 (S_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: 306 Temperature: 1.250000 Total energy: -1184.150384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.150384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.686485 (E_RNA) where: Base-Base interactions energy: -875.301 where: short stacking energy: -348.411 Base-Backbone interact. energy: 0.076 local terms energy: -357.461232 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -82.356 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -112.121 Dist. restrs. and SS energy: 48.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1127.852546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.852546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.565619 (E_RNA) where: Base-Base interactions energy: -810.941 where: short stacking energy: -353.342 Base-Backbone interact. energy: -1.836 local terms energy: -358.788325 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -110.917 Dist. restrs. and SS energy: 43.713 (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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1069.142881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.142881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.505536 (E_RNA) where: Base-Base interactions energy: -785.649 where: short stacking energy: -304.535 Base-Backbone interact. energy: -0.836 local terms energy: -323.020494 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 40.363 (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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1442.640327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.640327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.707653 (E_RNA) where: Base-Base interactions energy: -1047.415 where: short stacking energy: -426.248 Base-Backbone interact. energy: -2.810 local terms energy: -441.482594 where: bonds (distance) C4'-P energy: -82.668 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -92.181 flat angles P-C4'-P energy: -59.685 tors. eta vs tors. theta energy: -135.925 Dist. restrs. and SS energy: 49.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1385.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.177208 (E_RNA) where: Base-Base interactions energy: -1021.703 where: short stacking energy: -414.121 Base-Backbone interact. energy: 1.540 local terms energy: -419.014560 where: bonds (distance) C4'-P energy: -70.409 bonds (distance) P-C4' energy: -71.179 flat angles C4'-P-C4' energy: -87.575 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -127.257 Dist. restrs. and SS energy: 53.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1347.098252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.098252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.333056 (E_RNA) where: Base-Base interactions energy: -981.114 where: short stacking energy: -426.869 Base-Backbone interact. energy: -0.698 local terms energy: -414.520371 where: bonds (distance) C4'-P energy: -75.836 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -84.101 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -128.138 Dist. restrs. and SS energy: 49.235 (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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1330.946395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.946395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.651329 (E_RNA) where: Base-Base interactions energy: -972.403 where: short stacking energy: -394.724 Base-Backbone interact. energy: -2.584 local terms energy: -403.664500 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -80.117 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -126.527 Dist. restrs. and SS energy: 47.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1286.917002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.917002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.492790 (E_RNA) where: Base-Base interactions energy: -926.260 where: short stacking energy: -395.337 Base-Backbone interact. energy: -0.564 local terms energy: -408.669157 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -80.132 flat angles C4'-P-C4' energy: -82.185 flat angles P-C4'-P energy: -60.754 tors. eta vs tors. theta energy: -123.050 Dist. restrs. and SS energy: 48.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1285.742391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.742391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.362328 (E_RNA) where: Base-Base interactions energy: -946.208 where: short stacking energy: -374.980 Base-Backbone interact. energy: -2.693 local terms energy: -387.461320 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -124.669 Dist. restrs. and SS energy: 50.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1243.767754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.767754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.906326 (E_RNA) where: Base-Base interactions energy: -900.133 where: short stacking energy: -371.767 Base-Backbone interact. energy: -1.820 local terms energy: -392.953571 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -58.692 tors. eta vs tors. theta energy: -120.537 Dist. restrs. and SS energy: 51.139 (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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1207.773966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.773966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.846428 (E_RNA) where: Base-Base interactions energy: -868.479 where: short stacking energy: -373.924 Base-Backbone interact. energy: 2.849 local terms energy: -385.216391 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -118.380 Dist. restrs. and SS energy: 43.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1120.982983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.982983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.426271 (E_RNA) where: Base-Base interactions energy: -811.350 where: short stacking energy: -320.816 Base-Backbone interact. energy: -2.978 local terms energy: -356.098967 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -65.467 flat angles C4'-P-C4' energy: -71.840 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -103.831 Dist. restrs. and SS energy: 49.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1111.785213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.904638 (E_RNA) where: Base-Base interactions energy: -816.781 where: short stacking energy: -343.205 Base-Backbone interact. energy: -2.946 local terms energy: -344.178388 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -81.089 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -105.056 Dist. restrs. and SS energy: 52.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1450.934723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.934723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.976682 (E_RNA) where: Base-Base interactions energy: -1056.488 where: short stacking energy: -406.718 Base-Backbone interact. energy: -2.917 local terms energy: -448.571895 where: bonds (distance) C4'-P energy: -79.231 bonds (distance) P-C4' energy: -80.180 flat angles C4'-P-C4' energy: -87.011 flat angles P-C4'-P energy: -70.474 tors. eta vs tors. theta energy: -131.676 Dist. restrs. and SS energy: 57.042 (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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1397.261101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.261101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.471983 (E_RNA) where: Base-Base interactions energy: -1011.711 where: short stacking energy: -408.315 Base-Backbone interact. energy: -2.683 local terms energy: -432.077685 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -76.546 flat angles C4'-P-C4' energy: -90.158 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -130.118 Dist. restrs. and SS energy: 49.211 (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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1341.540382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.540382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.180340 (E_RNA) where: Base-Base interactions energy: -977.771 where: short stacking energy: -409.384 Base-Backbone interact. energy: -0.232 local terms energy: -413.177129 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -93.918 flat angles P-C4'-P energy: -57.561 tors. eta vs tors. theta energy: -123.124 Dist. restrs. and SS energy: 49.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1347.940197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.940197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.169388 (E_RNA) where: Base-Base interactions energy: -987.022 where: short stacking energy: -408.513 Base-Backbone interact. energy: -1.018 local terms energy: -411.129512 where: bonds (distance) C4'-P energy: -64.454 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -126.748 Dist. restrs. and SS energy: 51.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1289.069959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.069959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.667034 (E_RNA) where: Base-Base interactions energy: -919.172 where: short stacking energy: -399.333 Base-Backbone interact. energy: -1.302 local terms energy: -418.192474 where: bonds (distance) C4'-P energy: -83.691 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -65.113 tors. eta vs tors. theta energy: -126.974 Dist. restrs. and SS energy: 49.597 (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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1265.892975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.892975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.163334 (E_RNA) where: Base-Base interactions energy: -925.312 where: short stacking energy: -389.897 Base-Backbone interact. energy: -0.785 local terms energy: -386.065879 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -117.843 Dist. restrs. and SS energy: 46.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1186.462718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.462718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.455545 (E_RNA) where: Base-Base interactions energy: -891.923 where: short stacking energy: -364.077 Base-Backbone interact. energy: -2.501 local terms energy: -349.031704 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -113.330 Dist. restrs. and SS energy: 56.993 (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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1169.752676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.752676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.521776 (E_RNA) where: Base-Base interactions energy: -844.976 where: short stacking energy: -347.821 Base-Backbone interact. energy: -0.296 local terms energy: -367.249736 where: bonds (distance) C4'-P energy: -68.855 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -78.166 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -109.825 Dist. restrs. and SS energy: 42.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1135.476563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.476563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.790195 (E_RNA) where: Base-Base interactions energy: -835.390 where: short stacking energy: -334.743 Base-Backbone interact. energy: -0.541 local terms energy: -350.858705 where: bonds (distance) C4'-P energy: -72.822 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -99.150 Dist. restrs. and SS energy: 51.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1079.888644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.888644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.855083 (E_RNA) where: Base-Base interactions energy: -770.185 where: short stacking energy: -317.758 Base-Backbone interact. energy: 2.135 local terms energy: -354.805667 where: bonds (distance) C4'-P energy: -63.065 bonds (distance) P-C4' energy: -72.696 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -95.606 Dist. restrs. and SS energy: 42.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1436.053737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.053737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.558026 (E_RNA) where: Base-Base interactions energy: -1058.059 where: short stacking energy: -425.385 Base-Backbone interact. energy: -2.662 local terms energy: -426.837754 where: bonds (distance) C4'-P energy: -71.683 bonds (distance) P-C4' energy: -73.511 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -134.587 Dist. restrs. and SS energy: 51.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1367.766166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.766166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.097432 (E_RNA) where: Base-Base interactions energy: -993.427 where: short stacking energy: -412.469 Base-Backbone interact. energy: -0.578 local terms energy: -422.092697 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -75.514 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -137.720 Dist. restrs. and SS energy: 48.331 (S_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: 309 Temperature: 1.000000 Total energy: -1388.125234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.125234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.547882 (E_RNA) where: Base-Base interactions energy: -1003.950 where: short stacking energy: -400.341 Base-Backbone interact. energy: -2.034 local terms energy: -438.564802 where: bonds (distance) C4'-P energy: -73.455 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -92.946 flat angles P-C4'-P energy: -62.425 tors. eta vs tors. theta energy: -126.646 Dist. restrs. and SS energy: 56.423 (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: 309 Temperature: 1.050000 Total energy: -1334.344087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.344087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.937786 (E_RNA) where: Base-Base interactions energy: -965.671 where: short stacking energy: -406.304 Base-Backbone interact. energy: 0.168 local terms energy: -410.433871 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -76.582 flat angles C4'-P-C4' energy: -87.707 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -118.999 Dist. restrs. and SS energy: 41.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1284.916868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.916868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.823298 (E_RNA) where: Base-Base interactions energy: -927.094 where: short stacking energy: -386.507 Base-Backbone interact. energy: -1.011 local terms energy: -408.718788 where: bonds (distance) C4'-P energy: -73.583 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -87.154 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -130.084 Dist. restrs. and SS energy: 51.906 (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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1269.205957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.205957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.420207 (E_RNA) where: Base-Base interactions energy: -907.290 where: short stacking energy: -361.561 Base-Backbone interact. energy: -3.250 local terms energy: -395.880141 where: bonds (distance) C4'-P energy: -77.770 bonds (distance) P-C4' energy: -67.598 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -61.085 tors. eta vs tors. theta energy: -112.479 Dist. restrs. and SS energy: 37.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1239.736402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.736402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.538878 (E_RNA) where: Base-Base interactions energy: -917.751 where: short stacking energy: -383.295 Base-Backbone interact. energy: 1.792 local terms energy: -378.579451 where: bonds (distance) C4'-P energy: -70.462 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -117.300 Dist. restrs. and SS energy: 54.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1174.088038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.088038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.937632 (E_RNA) where: Base-Base interactions energy: -870.280 where: short stacking energy: -356.364 Base-Backbone interact. energy: -2.149 local terms energy: -351.508988 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -107.683 Dist. restrs. and SS energy: 49.850 (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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1108.917410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.917410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.453211 (E_RNA) where: Base-Base interactions energy: -827.002 where: short stacking energy: -342.181 Base-Backbone interact. energy: -0.713 local terms energy: -334.737791 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -89.978 Dist. restrs. and SS energy: 53.536 (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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1065.835975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.835975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.847671 (E_RNA) where: Base-Base interactions energy: -787.777 where: short stacking energy: -327.688 Base-Backbone interact. energy: -1.198 local terms energy: -319.873458 where: bonds (distance) C4'-P energy: -66.696 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -97.046 Dist. restrs. and SS energy: 43.012 (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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1436.463727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.463727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.683195 (E_RNA) where: Base-Base interactions energy: -1044.195 where: short stacking energy: -436.171 Base-Backbone interact. energy: -1.662 local terms energy: -440.825435 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -86.764 flat angles P-C4'-P energy: -67.096 tors. eta vs tors. theta energy: -133.425 Dist. restrs. and SS energy: 50.219 (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: 310 Temperature: 0.950000 Total energy: -1382.633783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.633783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.600573 (E_RNA) where: Base-Base interactions energy: -1006.355 where: short stacking energy: -403.168 Base-Backbone interact. energy: -1.559 local terms energy: -423.686413 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -72.913 flat angles C4'-P-C4' energy: -84.022 flat angles P-C4'-P energy: -64.347 tors. eta vs tors. theta energy: -132.842 Dist. restrs. and SS energy: 48.967 (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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1362.018112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.018112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.620357 (E_RNA) where: Base-Base interactions energy: -1007.223 where: short stacking energy: -387.760 Base-Backbone interact. energy: -2.909 local terms energy: -409.488129 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -79.901 flat angles C4'-P-C4' energy: -84.138 flat angles P-C4'-P energy: -62.722 tors. eta vs tors. theta energy: -115.883 Dist. restrs. and SS energy: 57.602 (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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1328.719570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.719570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.874769 (E_RNA) where: Base-Base interactions energy: -972.703 where: short stacking energy: -400.541 Base-Backbone interact. energy: -1.123 local terms energy: -396.048595 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -88.892 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -121.684 Dist. restrs. and SS energy: 41.155 (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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1293.014960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.014960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.407587 (E_RNA) where: Base-Base interactions energy: -961.244 where: short stacking energy: -389.567 Base-Backbone interact. energy: -0.183 local terms energy: -373.980804 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -78.458 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -121.505 Dist. restrs. and SS energy: 42.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1254.915892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.915892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.517055 (E_RNA) where: Base-Base interactions energy: -898.451 where: short stacking energy: -380.005 Base-Backbone interact. energy: 3.132 local terms energy: -409.198270 where: bonds (distance) C4'-P energy: -67.329 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -87.446 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -117.729 Dist. restrs. and SS energy: 49.601 (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: 310 Temperature: 1.200000 Total energy: -1246.611710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.611710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.589801 (E_RNA) where: Base-Base interactions energy: -912.857 where: short stacking energy: -372.269 Base-Backbone interact. energy: -2.647 local terms energy: -387.085741 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -88.430 flat angles P-C4'-P energy: -56.954 tors. eta vs tors. theta energy: -110.939 Dist. restrs. and SS energy: 55.978 (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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1159.752891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.752891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.680269 (E_RNA) where: Base-Base interactions energy: -867.782 where: short stacking energy: -355.448 Base-Backbone interact. energy: 0.603 local terms energy: -341.501088 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -68.004 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -112.532 Dist. restrs. and SS energy: 48.927 (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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1094.689289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.798635 (E_RNA) where: Base-Base interactions energy: -790.802 where: short stacking energy: -308.697 Base-Backbone interact. energy: 0.159 local terms energy: -340.156071 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -74.080 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 36.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1046.960571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.960571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.054636 (E_RNA) where: Base-Base interactions energy: -758.833 where: short stacking energy: -318.872 Base-Backbone interact. energy: -0.699 local terms energy: -331.522353 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -98.171 Dist. restrs. and SS energy: 44.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1445.231471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.231471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.741775 (E_RNA) where: Base-Base interactions energy: -1039.985 where: short stacking energy: -417.181 Base-Backbone interact. energy: -0.688 local terms energy: -453.068539 where: bonds (distance) C4'-P energy: -78.328 bonds (distance) P-C4' energy: -84.053 flat angles C4'-P-C4' energy: -92.377 flat angles P-C4'-P energy: -64.436 tors. eta vs tors. theta energy: -133.874 Dist. restrs. and SS energy: 48.510 (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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1418.873904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.873904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.371797 (E_RNA) where: Base-Base interactions energy: -1049.051 where: short stacking energy: -426.392 Base-Backbone interact. energy: 0.921 local terms energy: -426.241443 where: bonds (distance) C4'-P energy: -72.870 bonds (distance) P-C4' energy: -84.089 flat angles C4'-P-C4' energy: -80.881 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -132.855 Dist. restrs. and SS energy: 55.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1355.416668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.416668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.641410 (E_RNA) where: Base-Base interactions energy: -985.257 where: short stacking energy: -392.688 Base-Backbone interact. energy: -2.144 local terms energy: -416.240135 where: bonds (distance) C4'-P energy: -66.946 bonds (distance) P-C4' energy: -71.516 flat angles C4'-P-C4' energy: -91.137 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -124.533 Dist. restrs. and SS energy: 48.225 (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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1327.265360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.265360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.308276 (E_RNA) where: Base-Base interactions energy: -972.171 where: short stacking energy: -414.592 Base-Backbone interact. energy: 3.733 local terms energy: -403.870076 where: bonds (distance) C4'-P energy: -69.753 bonds (distance) P-C4' energy: -66.893 flat angles C4'-P-C4' energy: -88.557 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -124.128 Dist. restrs. and SS energy: 45.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1287.188812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.188812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.532953 (E_RNA) where: Base-Base interactions energy: -964.982 where: short stacking energy: -407.947 Base-Backbone interact. energy: -2.376 local terms energy: -367.174022 where: bonds (distance) C4'-P energy: -68.029 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -83.028 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -112.108 Dist. restrs. and SS energy: 47.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1279.821762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.821762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.607660 (E_RNA) where: Base-Base interactions energy: -934.718 where: short stacking energy: -377.656 Base-Backbone interact. energy: -1.398 local terms energy: -392.491920 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -68.218 flat angles C4'-P-C4' energy: -81.086 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -114.608 Dist. restrs. and SS energy: 48.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1242.084017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.084017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.502285 (E_RNA) where: Base-Base interactions energy: -906.055 where: short stacking energy: -377.886 Base-Backbone interact. energy: -1.615 local terms energy: -377.832782 where: bonds (distance) C4'-P energy: -67.143 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -76.419 flat angles P-C4'-P energy: -54.633 tors. eta vs tors. theta energy: -118.472 Dist. restrs. and SS energy: 43.418 (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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1174.959499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.959499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.511773 (E_RNA) where: Base-Base interactions energy: -887.847 where: short stacking energy: -347.113 Base-Backbone interact. energy: -1.024 local terms energy: -335.640405 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -72.192 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -98.892 Dist. restrs. and SS energy: 49.552 (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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1074.428736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.428736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.956901 (E_RNA) where: Base-Base interactions energy: -765.196 where: short stacking energy: -308.156 Base-Backbone interact. energy: 0.604 local terms energy: -357.364052 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -93.410 Dist. restrs. and SS energy: 47.528 (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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1042.719358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.719358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.941937 (E_RNA) where: Base-Base interactions energy: -787.792 where: short stacking energy: -307.105 Base-Backbone interact. energy: 0.859 local terms energy: -292.008047 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -80.937 Dist. restrs. and SS energy: 36.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1446.934402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.934402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.908949 (E_RNA) where: Base-Base interactions energy: -1060.493 where: short stacking energy: -442.669 Base-Backbone interact. energy: -1.204 local terms energy: -439.212161 where: bonds (distance) C4'-P energy: -75.271 bonds (distance) P-C4' energy: -72.330 flat angles C4'-P-C4' energy: -90.624 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -141.505 Dist. restrs. and SS energy: 53.975 (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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1402.153782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.153782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.035716 (E_RNA) where: Base-Base interactions energy: -1028.711 where: short stacking energy: -425.791 Base-Backbone interact. energy: -2.683 local terms energy: -425.641659 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -75.201 flat angles C4'-P-C4' energy: -85.873 flat angles P-C4'-P energy: -66.214 tors. eta vs tors. theta energy: -127.822 Dist. restrs. and SS energy: 54.882 (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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1368.182808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.182808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.739364 (E_RNA) where: Base-Base interactions energy: -994.500 where: short stacking energy: -422.994 Base-Backbone interact. energy: -1.409 local terms energy: -419.830334 where: bonds (distance) C4'-P energy: -67.985 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -91.424 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -134.463 Dist. restrs. and SS energy: 47.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1333.151843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.151843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.243531 (E_RNA) where: Base-Base interactions energy: -983.658 where: short stacking energy: -413.717 Base-Backbone interact. energy: -2.871 local terms energy: -394.714576 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -130.833 Dist. restrs. and SS energy: 48.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1294.876627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.876627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.770406 (E_RNA) where: Base-Base interactions energy: -954.516 where: short stacking energy: -387.199 Base-Backbone interact. energy: 4.959 local terms energy: -399.213560 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -76.344 flat angles C4'-P-C4' energy: -73.819 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -116.024 Dist. restrs. and SS energy: 53.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1288.207937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.207937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.694316 (E_RNA) where: Base-Base interactions energy: -932.966 where: short stacking energy: -384.786 Base-Backbone interact. energy: -0.567 local terms energy: -399.161788 where: bonds (distance) C4'-P energy: -72.519 bonds (distance) P-C4' energy: -75.698 flat angles C4'-P-C4' energy: -84.418 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -122.435 Dist. restrs. and SS energy: 44.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1225.324826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.663154 (E_RNA) where: Base-Base interactions energy: -883.024 where: short stacking energy: -369.612 Base-Backbone interact. energy: -0.592 local terms energy: -384.047083 where: bonds (distance) C4'-P energy: -64.123 bonds (distance) P-C4' energy: -71.683 flat angles C4'-P-C4' energy: -82.291 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -112.129 Dist. restrs. and SS energy: 42.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1159.813853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.813853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.211512 (E_RNA) where: Base-Base interactions energy: -852.129 where: short stacking energy: -360.658 Base-Backbone interact. energy: -1.445 local terms energy: -358.637299 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -110.045 Dist. restrs. and SS energy: 52.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1078.662012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.662012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.725924 (E_RNA) where: Base-Base interactions energy: -797.567 where: short stacking energy: -317.845 Base-Backbone interact. energy: -0.415 local terms energy: -327.743434 where: bonds (distance) C4'-P energy: -65.358 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -94.110 Dist. restrs. and SS energy: 47.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1000.948531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.948531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.342965 (E_RNA) where: Base-Base interactions energy: -707.725 where: short stacking energy: -282.688 Base-Backbone interact. energy: -1.274 local terms energy: -330.343777 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -84.346 Dist. restrs. and SS energy: 38.394 (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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1438.748757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.748757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.090563 (E_RNA) where: Base-Base interactions energy: -1059.727 where: short stacking energy: -431.851 Base-Backbone interact. energy: -2.480 local terms energy: -429.882940 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -84.205 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -134.594 Dist. restrs. and SS energy: 53.342 (S_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: 313 Temperature: 0.950000 Total energy: -1408.707879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.707879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.812536 (E_RNA) where: Base-Base interactions energy: -1014.817 where: short stacking energy: -417.064 Base-Backbone interact. energy: -1.747 local terms energy: -444.248673 where: bonds (distance) C4'-P energy: -77.396 bonds (distance) P-C4' energy: -84.956 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -66.160 tors. eta vs tors. theta energy: -132.223 Dist. restrs. and SS energy: 52.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1353.947137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.947137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.074473 (E_RNA) where: Base-Base interactions energy: -976.138 where: short stacking energy: -396.259 Base-Backbone interact. energy: -2.092 local terms energy: -420.844101 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -73.973 flat angles C4'-P-C4' energy: -96.250 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -128.518 Dist. restrs. and SS energy: 45.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1329.406358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.406358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.888672 (E_RNA) where: Base-Base interactions energy: -987.150 where: short stacking energy: -404.620 Base-Backbone interact. energy: -2.629 local terms energy: -398.109098 where: bonds (distance) C4'-P energy: -68.897 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -80.973 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -125.060 Dist. restrs. and SS energy: 58.482 (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: 313 Temperature: 1.100000 Total energy: -1326.153827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.153827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.537071 (E_RNA) where: Base-Base interactions energy: -970.582 where: short stacking energy: -420.360 Base-Backbone interact. energy: -1.573 local terms energy: -406.382217 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -70.639 flat angles C4'-P-C4' energy: -89.795 flat angles P-C4'-P energy: -52.629 tors. eta vs tors. theta energy: -126.776 Dist. restrs. and SS energy: 52.383 (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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1281.035603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.035603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.159306 (E_RNA) where: Base-Base interactions energy: -948.939 where: short stacking energy: -385.643 Base-Backbone interact. energy: -2.357 local terms energy: -379.862659 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -121.284 Dist. restrs. and SS energy: 50.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1190.730409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.730409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.873677 (E_RNA) where: Base-Base interactions energy: -877.340 where: short stacking energy: -360.576 Base-Backbone interact. energy: -0.391 local terms energy: -355.142699 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -103.378 Dist. restrs. and SS energy: 42.143 (S_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: 313 Temperature: 1.250000 Total energy: -1091.708976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.708976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.139313 (E_RNA) where: Base-Base interactions energy: -787.819 where: short stacking energy: -344.377 Base-Backbone interact. energy: -1.049 local terms energy: -332.270514 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -93.207 Dist. restrs. and SS energy: 29.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1143.277151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.277151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.374949 (E_RNA) where: Base-Base interactions energy: -846.623 where: short stacking energy: -348.029 Base-Backbone interact. energy: -0.354 local terms energy: -347.397979 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -100.907 Dist. restrs. and SS energy: 51.098 (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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -963.707391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.707391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.588797 (E_RNA) where: Base-Base interactions energy: -714.726 where: short stacking energy: -280.962 Base-Backbone interact. energy: -0.463 local terms energy: -280.399074 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: 31.881 (S_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: 314 Temperature: 0.900000 Total energy: -1439.288164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.288164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.830969 (E_RNA) where: Base-Base interactions energy: -1058.431 where: short stacking energy: -421.848 Base-Backbone interact. energy: -2.133 local terms energy: -438.266873 where: bonds (distance) C4'-P energy: -81.328 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -89.259 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -133.277 Dist. restrs. and SS energy: 59.543 (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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1407.644242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.644242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.355556 (E_RNA) where: Base-Base interactions energy: -1035.411 where: short stacking energy: -416.959 Base-Backbone interact. energy: -1.295 local terms energy: -427.649108 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -77.303 flat angles C4'-P-C4' energy: -94.563 flat angles P-C4'-P energy: -58.263 tors. eta vs tors. theta energy: -131.237 Dist. restrs. and SS energy: 56.711 (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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1349.842643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.842643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.355789 (E_RNA) where: Base-Base interactions energy: -986.705 where: short stacking energy: -412.377 Base-Backbone interact. energy: -1.844 local terms energy: -406.806617 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -72.237 flat angles C4'-P-C4' energy: -82.999 flat angles P-C4'-P energy: -60.162 tors. eta vs tors. theta energy: -132.756 Dist. restrs. and SS energy: 45.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1324.250633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.250633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.758204 (E_RNA) where: Base-Base interactions energy: -986.292 where: short stacking energy: -396.028 Base-Backbone interact. energy: -2.271 local terms energy: -395.195386 where: bonds (distance) C4'-P energy: -73.032 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -63.215 tors. eta vs tors. theta energy: -120.826 Dist. restrs. and SS energy: 59.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1297.400315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.400315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.399070 (E_RNA) where: Base-Base interactions energy: -966.987 where: short stacking energy: -395.423 Base-Backbone interact. energy: 1.314 local terms energy: -388.725894 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -128.833 Dist. restrs. and SS energy: 56.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1269.257944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.257944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.222446 (E_RNA) where: Base-Base interactions energy: -939.994 where: short stacking energy: -395.300 Base-Backbone interact. energy: -0.779 local terms energy: -383.449174 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -66.579 flat angles C4'-P-C4' energy: -84.397 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -124.432 Dist. restrs. and SS energy: 54.965 (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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1213.136693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.136693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.786625 (E_RNA) where: Base-Base interactions energy: -909.180 where: short stacking energy: -357.353 Base-Backbone interact. energy: -0.140 local terms energy: -353.466430 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -51.278 tors. eta vs tors. theta energy: -106.637 Dist. restrs. and SS energy: 49.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1122.905191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.303983 (E_RNA) where: Base-Base interactions energy: -821.329 where: short stacking energy: -326.239 Base-Backbone interact. energy: 5.645 local terms energy: -345.619980 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -70.455 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -101.632 Dist. restrs. and SS energy: 38.399 (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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1129.827205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.827205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.725109 (E_RNA) where: Base-Base interactions energy: -843.061 where: short stacking energy: -325.709 Base-Backbone interact. energy: -0.436 local terms energy: -339.228617 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -106.078 Dist. restrs. and SS energy: 52.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -973.250302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.250302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.897047 (E_RNA) where: Base-Base interactions energy: -720.674 where: short stacking energy: -290.339 Base-Backbone interact. energy: -1.118 local terms energy: -286.105142 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: 34.647 (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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1427.256895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.256895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.857978 (E_RNA) where: Base-Base interactions energy: -1027.470 where: short stacking energy: -418.993 Base-Backbone interact. energy: -4.909 local terms energy: -447.478827 where: bonds (distance) C4'-P energy: -77.725 bonds (distance) P-C4' energy: -90.618 flat angles C4'-P-C4' energy: -84.973 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -130.319 Dist. restrs. and SS energy: 52.601 (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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1420.141622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.141622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.210557 (E_RNA) where: Base-Base interactions energy: -1036.016 where: short stacking energy: -414.631 Base-Backbone interact. energy: -0.681 local terms energy: -439.514198 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -71.585 flat angles C4'-P-C4' energy: -87.108 flat angles P-C4'-P energy: -70.315 tors. eta vs tors. theta energy: -133.378 Dist. restrs. and SS energy: 56.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1365.352442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.352442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.657150 (E_RNA) where: Base-Base interactions energy: -999.094 where: short stacking energy: -416.459 Base-Backbone interact. energy: -2.344 local terms energy: -414.219464 where: bonds (distance) C4'-P energy: -75.087 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -82.817 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -124.945 Dist. restrs. and SS energy: 50.305 (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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1320.042937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.042937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.463720 (E_RNA) where: Base-Base interactions energy: -963.468 where: short stacking energy: -403.198 Base-Backbone interact. energy: -2.635 local terms energy: -403.360747 where: bonds (distance) C4'-P energy: -67.213 bonds (distance) P-C4' energy: -75.651 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -60.932 tors. eta vs tors. theta energy: -123.640 Dist. restrs. and SS energy: 49.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1287.897487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.897487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.057436 (E_RNA) where: Base-Base interactions energy: -960.659 where: short stacking energy: -396.426 Base-Backbone interact. energy: -2.269 local terms energy: -378.129905 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -63.690 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -120.909 Dist. restrs. and SS energy: 53.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1262.944645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.944645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.016209 (E_RNA) where: Base-Base interactions energy: -931.599 where: short stacking energy: -376.886 Base-Backbone interact. energy: -1.074 local terms energy: -378.342930 where: bonds (distance) C4'-P energy: -69.800 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -119.004 Dist. restrs. and SS energy: 48.072 (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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1251.306334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.306334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.103082 (E_RNA) where: Base-Base interactions energy: -937.094 where: short stacking energy: -398.330 Base-Backbone interact. energy: -2.026 local terms energy: -366.983784 where: bonds (distance) C4'-P energy: -67.715 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -119.589 Dist. restrs. and SS energy: 54.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1196.427089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.427089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.783627 (E_RNA) where: Base-Base interactions energy: -880.939 where: short stacking energy: -367.930 Base-Backbone interact. energy: -1.242 local terms energy: -374.602117 where: bonds (distance) C4'-P energy: -71.335 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -76.636 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -116.922 Dist. restrs. and SS energy: 60.357 (S_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: 315 Temperature: 1.300000 Total energy: -1100.950503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.950503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.277322 (E_RNA) where: Base-Base interactions energy: -792.546 where: short stacking energy: -327.968 Base-Backbone interact. energy: -1.417 local terms energy: -340.314277 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -74.358 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -102.268 Dist. restrs. and SS energy: 33.327 (S_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: 315 Temperature: 1.350000 Total energy: -950.147287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.147287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.827860 (E_RNA) where: Base-Base interactions energy: -690.211 where: short stacking energy: -286.179 Base-Backbone interact. energy: 0.622 local terms energy: -296.238472 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: 35.681 (S_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: 316 Temperature: 0.900000 Total energy: -1424.701221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.701221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.847336 (E_RNA) where: Base-Base interactions energy: -1019.170 where: short stacking energy: -413.419 Base-Backbone interact. energy: -2.544 local terms energy: -449.133300 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -87.252 flat angles C4'-P-C4' energy: -90.284 flat angles P-C4'-P energy: -64.992 tors. eta vs tors. theta energy: -130.327 Dist. restrs. and SS energy: 46.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1435.165384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.165384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.831672 (E_RNA) where: Base-Base interactions energy: -1057.452 where: short stacking energy: -443.862 Base-Backbone interact. energy: -2.954 local terms energy: -430.426269 where: bonds (distance) C4'-P energy: -73.233 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -141.633 Dist. restrs. and SS energy: 55.666 (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: 316 Temperature: 1.000000 Total energy: -1382.309940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.309940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.161626 (E_RNA) where: Base-Base interactions energy: -990.250 where: short stacking energy: -411.703 Base-Backbone interact. energy: -1.110 local terms energy: -438.801478 where: bonds (distance) C4'-P energy: -84.486 bonds (distance) P-C4' energy: -76.569 flat angles C4'-P-C4' energy: -83.284 flat angles P-C4'-P energy: -66.289 tors. eta vs tors. theta energy: -128.174 Dist. restrs. and SS energy: 47.852 (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: 316 Temperature: 1.050000 Total energy: -1337.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.050411 (E_RNA) where: Base-Base interactions energy: -960.396 where: short stacking energy: -390.640 Base-Backbone interact. energy: -1.903 local terms energy: -417.751359 where: bonds (distance) C4'-P energy: -84.448 bonds (distance) P-C4' energy: -74.233 flat angles C4'-P-C4' energy: -85.233 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -119.631 Dist. restrs. and SS energy: 42.573 (S_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: 316 Temperature: 1.100000 Total energy: -1266.379749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.379749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.348057 (E_RNA) where: Base-Base interactions energy: -926.944 where: short stacking energy: -385.599 Base-Backbone interact. energy: 1.240 local terms energy: -389.643297 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -121.461 Dist. restrs. and SS energy: 48.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1238.935266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.935266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.520262 (E_RNA) where: Base-Base interactions energy: -894.013 where: short stacking energy: -381.676 Base-Backbone interact. energy: 1.389 local terms energy: -389.895745 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -74.533 flat angles P-C4'-P energy: -59.905 tors. eta vs tors. theta energy: -126.495 Dist. restrs. and SS energy: 43.585 (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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1221.520105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.520105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.077075 (E_RNA) where: Base-Base interactions energy: -890.614 where: short stacking energy: -374.990 Base-Backbone interact. energy: -0.986 local terms energy: -379.477310 where: bonds (distance) C4'-P energy: -74.866 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -115.511 Dist. restrs. and SS energy: 49.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1169.871578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.871578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.828411 (E_RNA) where: Base-Base interactions energy: -869.769 where: short stacking energy: -364.550 Base-Backbone interact. energy: 0.255 local terms energy: -360.314030 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -81.155 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -109.010 Dist. restrs. and SS energy: 59.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1094.627577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.627577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.650342 (E_RNA) where: Base-Base interactions energy: -802.728 where: short stacking energy: -313.117 Base-Backbone interact. energy: 0.022 local terms energy: -322.944600 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -106.888 Dist. restrs. and SS energy: 31.023 (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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -958.269881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.269881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.920252 (E_RNA) where: Base-Base interactions energy: -682.416 where: short stacking energy: -281.505 Base-Backbone interact. energy: -2.585 local terms energy: -308.919414 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: 35.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1432.231308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.231308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.149128 (E_RNA) where: Base-Base interactions energy: -1033.799 where: short stacking energy: -420.031 Base-Backbone interact. energy: -6.085 local terms energy: -444.264874 where: bonds (distance) C4'-P energy: -75.861 bonds (distance) P-C4' energy: -77.497 flat angles C4'-P-C4' energy: -94.928 flat angles P-C4'-P energy: -65.728 tors. eta vs tors. theta energy: -130.251 Dist. restrs. and SS energy: 51.918 (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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1417.050361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.050361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.691754 (E_RNA) where: Base-Base interactions energy: -1036.745 where: short stacking energy: -433.802 Base-Backbone interact. energy: -0.987 local terms energy: -433.959735 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -78.284 flat angles C4'-P-C4' energy: -93.226 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -138.871 Dist. restrs. and SS energy: 54.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1381.853388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.853388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.902493 (E_RNA) where: Base-Base interactions energy: -1023.287 where: short stacking energy: -411.111 Base-Backbone interact. energy: 0.083 local terms energy: -408.698541 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -62.415 tors. eta vs tors. theta energy: -131.338 Dist. restrs. and SS energy: 50.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1318.283523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.283523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.838148 (E_RNA) where: Base-Base interactions energy: -973.832 where: short stacking energy: -385.505 Base-Backbone interact. energy: 0.591 local terms energy: -402.597762 where: bonds (distance) C4'-P energy: -67.622 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -58.359 tors. eta vs tors. theta energy: -120.625 Dist. restrs. and SS energy: 57.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1299.084683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.084683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.892485 (E_RNA) where: Base-Base interactions energy: -948.824 where: short stacking energy: -394.447 Base-Backbone interact. energy: -1.920 local terms energy: -392.148435 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -69.795 flat angles C4'-P-C4' energy: -80.839 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -122.761 Dist. restrs. and SS energy: 43.808 (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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1251.692071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.692071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.435916 (E_RNA) where: Base-Base interactions energy: -919.930 where: short stacking energy: -382.908 Base-Backbone interact. energy: -1.401 local terms energy: -379.104736 where: bonds (distance) C4'-P energy: -69.508 bonds (distance) P-C4' energy: -67.775 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -55.091 tors. eta vs tors. theta energy: -114.880 Dist. restrs. and SS energy: 48.744 (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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1220.488818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.488818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.590843 (E_RNA) where: Base-Base interactions energy: -909.069 where: short stacking energy: -367.208 Base-Backbone interact. energy: 0.374 local terms energy: -369.896055 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -113.773 Dist. restrs. and SS energy: 58.102 (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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1151.180391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.180391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.028436 (E_RNA) where: Base-Base interactions energy: -851.070 where: short stacking energy: -349.230 Base-Backbone interact. energy: 1.936 local terms energy: -360.895235 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -82.881 flat angles C4'-P-C4' energy: -77.093 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -97.634 Dist. restrs. and SS energy: 58.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1139.331916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.331916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.866318 (E_RNA) where: Base-Base interactions energy: -825.522 where: short stacking energy: -340.544 Base-Backbone interact. energy: 0.248 local terms energy: -350.593019 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -99.522 Dist. restrs. and SS energy: 36.534 (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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1016.109000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.109000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.084343 (E_RNA) where: Base-Base interactions energy: -695.955 where: short stacking energy: -298.771 Base-Backbone interact. energy: -0.263 local terms energy: -351.865632 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -85.456 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -87.531 Dist. restrs. and SS energy: 31.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1430.412369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.412369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.533456 (E_RNA) where: Base-Base interactions energy: -1051.372 where: short stacking energy: -435.725 Base-Backbone interact. energy: -0.402 local terms energy: -426.758566 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -73.138 flat angles C4'-P-C4' energy: -93.404 flat angles P-C4'-P energy: -60.278 tors. eta vs tors. theta energy: -132.848 Dist. restrs. and SS energy: 48.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1420.183469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.183469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.652427 (E_RNA) where: Base-Base interactions energy: -1043.697 where: short stacking energy: -421.154 Base-Backbone interact. energy: -1.849 local terms energy: -430.106574 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -83.981 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -127.595 Dist. restrs. and SS energy: 55.469 (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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1380.502319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.502319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.851811 (E_RNA) where: Base-Base interactions energy: -1019.890 where: short stacking energy: -415.225 Base-Backbone interact. energy: 1.818 local terms energy: -412.780519 where: bonds (distance) C4'-P energy: -72.777 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -85.373 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -128.046 Dist. restrs. and SS energy: 50.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1328.243982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.243982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.551036 (E_RNA) where: Base-Base interactions energy: -978.056 where: short stacking energy: -403.873 Base-Backbone interact. energy: -0.976 local terms energy: -407.518897 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -81.523 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -124.145 Dist. restrs. and SS energy: 58.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1317.574138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.574138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.777973 (E_RNA) where: Base-Base interactions energy: -955.791 where: short stacking energy: -403.641 Base-Backbone interact. energy: -0.318 local terms energy: -405.669807 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -72.339 flat angles C4'-P-C4' energy: -91.856 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -117.776 Dist. restrs. and SS energy: 44.204 (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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1265.373074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.373074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.859415 (E_RNA) where: Base-Base interactions energy: -917.987 where: short stacking energy: -371.565 Base-Backbone interact. energy: -0.874 local terms energy: -394.997662 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -80.188 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -124.447 Dist. restrs. and SS energy: 48.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1245.068254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.068254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.011064 (E_RNA) where: Base-Base interactions energy: -892.285 where: short stacking energy: -357.427 Base-Backbone interact. energy: -0.754 local terms energy: -397.972068 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -56.170 tors. eta vs tors. theta energy: -123.391 Dist. restrs. and SS energy: 45.943 (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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1151.107507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.107507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.885438 (E_RNA) where: Base-Base interactions energy: -863.805 where: short stacking energy: -312.732 Base-Backbone interact. energy: -2.171 local terms energy: -344.909944 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -70.723 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -101.229 Dist. restrs. and SS energy: 59.778 (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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1066.985173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.985173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.944674 (E_RNA) where: Base-Base interactions energy: -763.821 where: short stacking energy: -313.758 Base-Backbone interact. energy: -0.798 local terms energy: -337.325376 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -82.933 Dist. restrs. and SS energy: 34.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -957.913958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.913958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.439374 (E_RNA) where: Base-Base interactions energy: -701.298 where: short stacking energy: -289.237 Base-Backbone interact. energy: -0.295 local terms energy: -295.846622 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 39.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1434.084538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.084538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.754713 (E_RNA) where: Base-Base interactions energy: -1064.995 where: short stacking energy: -433.588 Base-Backbone interact. energy: -0.593 local terms energy: -419.166510 where: bonds (distance) C4'-P energy: -78.305 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -85.419 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -128.063 Dist. restrs. and SS energy: 50.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1417.218597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.218597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.620020 (E_RNA) where: Base-Base interactions energy: -1020.859 where: short stacking energy: -418.818 Base-Backbone interact. energy: -2.828 local terms energy: -444.933273 where: bonds (distance) C4'-P energy: -82.242 bonds (distance) P-C4' energy: -73.335 flat angles C4'-P-C4' energy: -88.526 flat angles P-C4'-P energy: -70.353 tors. eta vs tors. theta energy: -130.478 Dist. restrs. and SS energy: 51.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1387.828054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.828054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.110699 (E_RNA) where: Base-Base interactions energy: -1006.136 where: short stacking energy: -404.873 Base-Backbone interact. energy: -2.808 local terms energy: -431.166866 where: bonds (distance) C4'-P energy: -79.836 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -82.940 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -136.146 Dist. restrs. and SS energy: 52.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1333.110179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.110179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.851801 (E_RNA) where: Base-Base interactions energy: -962.845 where: short stacking energy: -398.171 Base-Backbone interact. energy: 1.448 local terms energy: -416.455156 where: bonds (distance) C4'-P energy: -67.999 bonds (distance) P-C4' energy: -79.223 flat angles C4'-P-C4' energy: -85.523 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -126.542 Dist. restrs. and SS energy: 44.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1296.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.517527 (E_RNA) where: Base-Base interactions energy: -957.823 where: short stacking energy: -403.868 Base-Backbone interact. energy: -0.514 local terms energy: -390.180528 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -87.066 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -126.711 Dist. restrs. and SS energy: 52.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1293.001045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.001045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.381959 (E_RNA) where: Base-Base interactions energy: -956.440 where: short stacking energy: -402.255 Base-Backbone interact. energy: 0.452 local terms energy: -392.394338 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -56.924 tors. eta vs tors. theta energy: -120.155 Dist. restrs. and SS energy: 55.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1234.125504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.125504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.864040 (E_RNA) where: Base-Base interactions energy: -905.035 where: short stacking energy: -375.980 Base-Backbone interact. energy: -2.637 local terms energy: -371.191933 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -74.714 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -111.277 Dist. restrs. and SS energy: 44.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1151.042713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.042713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.412145 (E_RNA) where: Base-Base interactions energy: -839.412 where: short stacking energy: -347.568 Base-Backbone interact. energy: -0.054 local terms energy: -360.946026 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -115.362 Dist. restrs. and SS energy: 49.369 (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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1119.959598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.959598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.741566 (E_RNA) where: Base-Base interactions energy: -807.576 where: short stacking energy: -315.507 Base-Backbone interact. energy: -1.872 local terms energy: -346.292911 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 35.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1007.401522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.401522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.124392 (E_RNA) where: Base-Base interactions energy: -703.827 where: short stacking energy: -306.905 Base-Backbone interact. energy: -2.030 local terms energy: -328.267677 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -74.492 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 26.723 (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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1426.126201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.126201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.213776 (E_RNA) where: Base-Base interactions energy: -1055.998 where: short stacking energy: -437.699 Base-Backbone interact. energy: -2.401 local terms energy: -418.814865 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -83.927 flat angles P-C4'-P energy: -61.660 tors. eta vs tors. theta energy: -132.102 Dist. restrs. and SS energy: 51.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1422.580066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.580066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.122567 (E_RNA) where: Base-Base interactions energy: -1052.700 where: short stacking energy: -427.465 Base-Backbone interact. energy: -2.288 local terms energy: -418.135250 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -89.846 flat angles P-C4'-P energy: -57.957 tors. eta vs tors. theta energy: -126.058 Dist. restrs. and SS energy: 50.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1362.533210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.533210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.320574 (E_RNA) where: Base-Base interactions energy: -1002.047 where: short stacking energy: -403.270 Base-Backbone interact. energy: -0.050 local terms energy: -409.223924 where: bonds (distance) C4'-P energy: -70.477 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -92.215 flat angles P-C4'-P energy: -57.197 tors. eta vs tors. theta energy: -119.776 Dist. restrs. and SS energy: 48.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1313.937614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.937614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.903754 (E_RNA) where: Base-Base interactions energy: -958.153 where: short stacking energy: -408.814 Base-Backbone interact. energy: 4.803 local terms energy: -405.553000 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -95.737 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -128.347 Dist. restrs. and SS energy: 44.966 (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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1296.686415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.686415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.067145 (E_RNA) where: Base-Base interactions energy: -945.199 where: short stacking energy: -382.067 Base-Backbone interact. energy: -0.129 local terms energy: -402.739070 where: bonds (distance) C4'-P energy: -69.923 bonds (distance) P-C4' energy: -82.736 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -113.430 Dist. restrs. and SS energy: 51.381 (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: 320 Temperature: 1.150000 Total energy: -1284.274880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.274880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.798056 (E_RNA) where: Base-Base interactions energy: -952.580 where: short stacking energy: -373.043 Base-Backbone interact. energy: 0.175 local terms energy: -386.393375 where: bonds (distance) C4'-P energy: -71.313 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -80.895 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -122.955 Dist. restrs. and SS energy: 54.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1190.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.084005 (E_RNA) where: Base-Base interactions energy: -864.996 where: short stacking energy: -347.510 Base-Backbone interact. energy: -2.330 local terms energy: -360.757592 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -76.688 flat angles C4'-P-C4' energy: -77.372 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -119.170 Dist. restrs. and SS energy: 37.958 (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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1127.617002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.617002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.866315 (E_RNA) where: Base-Base interactions energy: -826.267 where: short stacking energy: -321.516 Base-Backbone interact. energy: -1.149 local terms energy: -357.450505 where: bonds (distance) C4'-P energy: -70.324 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -99.559 Dist. restrs. and SS energy: 57.249 (S_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: 320 Temperature: 1.300000 Total energy: -998.024954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.024954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.166222 (E_RNA) where: Base-Base interactions energy: -717.313 where: short stacking energy: -295.612 Base-Backbone interact. energy: -0.955 local terms energy: -311.897498 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -65.709 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: 32.141 (S_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: 320 Temperature: 1.350000 Total energy: -1075.034208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.346572 (E_RNA) where: Base-Base interactions energy: -767.005 where: short stacking energy: -318.439 Base-Backbone interact. energy: -1.206 local terms energy: -334.135178 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -83.163 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -93.793 Dist. restrs. and SS energy: 27.312 (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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1416.399089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.399089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.074537 (E_RNA) where: Base-Base interactions energy: -1030.107 where: short stacking energy: -432.543 Base-Backbone interact. energy: -0.700 local terms energy: -437.267672 where: bonds (distance) C4'-P energy: -75.930 bonds (distance) P-C4' energy: -76.150 flat angles C4'-P-C4' energy: -85.203 flat angles P-C4'-P energy: -66.353 tors. eta vs tors. theta energy: -133.632 Dist. restrs. and SS energy: 51.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1375.402405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.402405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.474500 (E_RNA) where: Base-Base interactions energy: -1000.364 where: short stacking energy: -394.710 Base-Backbone interact. energy: -0.739 local terms energy: -431.371368 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -77.279 flat angles C4'-P-C4' energy: -82.510 flat angles P-C4'-P energy: -57.964 tors. eta vs tors. theta energy: -125.897 Dist. restrs. and SS energy: 57.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1386.556864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.556864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.109367 (E_RNA) where: Base-Base interactions energy: -1030.793 where: short stacking energy: -415.955 Base-Backbone interact. energy: -0.271 local terms energy: -408.045337 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -70.299 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -122.829 Dist. restrs. and SS energy: 52.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1349.457035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.457035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.645389 (E_RNA) where: Base-Base interactions energy: -980.564 where: short stacking energy: -391.277 Base-Backbone interact. energy: 5.365 local terms energy: -426.446515 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -84.240 flat angles C4'-P-C4' energy: -89.649 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -121.336 Dist. restrs. and SS energy: 52.188 (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: 321 Temperature: 1.100000 Total energy: -1313.724984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.724984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.596706 (E_RNA) where: Base-Base interactions energy: -972.231 where: short stacking energy: -390.900 Base-Backbone interact. energy: -0.807 local terms energy: -387.558487 where: bonds (distance) C4'-P energy: -71.264 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -80.452 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -125.783 Dist. restrs. and SS energy: 46.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1295.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.965768 (E_RNA) where: Base-Base interactions energy: -953.580 where: short stacking energy: -386.541 Base-Backbone interact. energy: -1.082 local terms energy: -392.304088 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -122.375 Dist. restrs. and SS energy: 51.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1180.266106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.266106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.209754 (E_RNA) where: Base-Base interactions energy: -850.139 where: short stacking energy: -345.691 Base-Backbone interact. energy: -2.041 local terms energy: -363.029463 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -70.258 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -106.239 Dist. restrs. and SS energy: 34.944 (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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1166.112315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.112315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.329694 (E_RNA) where: Base-Base interactions energy: -880.665 where: short stacking energy: -347.940 Base-Backbone interact. energy: -1.221 local terms energy: -331.443963 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -103.188 Dist. restrs. and SS energy: 47.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -992.099068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.099068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.546983 (E_RNA) where: Base-Base interactions energy: -703.089 where: short stacking energy: -290.404 Base-Backbone interact. energy: -1.053 local terms energy: -320.405468 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -81.202 Dist. restrs. and SS energy: 32.448 (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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1087.928585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.137717 (E_RNA) where: Base-Base interactions energy: -787.336 where: short stacking energy: -321.127 Base-Backbone interact. energy: -1.396 local terms energy: -334.405757 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -96.792 Dist. restrs. and SS energy: 35.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1407.439050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.439050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.284025 (E_RNA) where: Base-Base interactions energy: -1022.065 where: short stacking energy: -415.231 Base-Backbone interact. energy: -1.015 local terms energy: -433.204515 where: bonds (distance) C4'-P energy: -73.672 bonds (distance) P-C4' energy: -85.232 flat angles C4'-P-C4' energy: -90.158 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -122.365 Dist. restrs. and SS energy: 48.845 (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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1388.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.351162 (E_RNA) where: Base-Base interactions energy: -1009.426 where: short stacking energy: -407.303 Base-Backbone interact. energy: -2.089 local terms energy: -430.836306 where: bonds (distance) C4'-P energy: -78.066 bonds (distance) P-C4' energy: -75.210 flat angles C4'-P-C4' energy: -83.368 flat angles P-C4'-P energy: -65.928 tors. eta vs tors. theta energy: -128.264 Dist. restrs. and SS energy: 53.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1393.886448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.886448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.592683 (E_RNA) where: Base-Base interactions energy: -1014.169 where: short stacking energy: -419.560 Base-Backbone interact. energy: -1.066 local terms energy: -429.357756 where: bonds (distance) C4'-P energy: -73.680 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -92.423 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -130.647 Dist. restrs. and SS energy: 50.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1324.162403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.162403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.134782 (E_RNA) where: Base-Base interactions energy: -971.040 where: short stacking energy: -388.048 Base-Backbone interact. energy: -1.176 local terms energy: -400.918658 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -65.435 tors. eta vs tors. theta energy: -128.672 Dist. restrs. and SS energy: 48.972 (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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1323.585868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.585868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.498394 (E_RNA) where: Base-Base interactions energy: -955.103 where: short stacking energy: -381.723 Base-Backbone interact. energy: -1.480 local terms energy: -416.915352 where: bonds (distance) C4'-P energy: -77.337 bonds (distance) P-C4' energy: -74.835 flat angles C4'-P-C4' energy: -90.079 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -123.806 Dist. restrs. and SS energy: 49.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1279.148942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.148942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.114263 (E_RNA) where: Base-Base interactions energy: -944.492 where: short stacking energy: -382.580 Base-Backbone interact. energy: -2.128 local terms energy: -379.493878 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -121.459 Dist. restrs. and SS energy: 46.965 (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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1157.014210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.014210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.047580 (E_RNA) where: Base-Base interactions energy: -829.120 where: short stacking energy: -351.077 Base-Backbone interact. energy: -1.639 local terms energy: -357.288795 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -105.410 Dist. restrs. and SS energy: 31.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1133.683798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.683798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.751696 (E_RNA) where: Base-Base interactions energy: -797.016 where: short stacking energy: -322.969 Base-Backbone interact. energy: -0.315 local terms energy: -364.420494 where: bonds (distance) C4'-P energy: -70.461 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -98.817 Dist. restrs. and SS energy: 28.068 (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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1110.025924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.025924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.448757 (E_RNA) where: Base-Base interactions energy: -807.636 where: short stacking energy: -326.660 Base-Backbone interact. energy: 1.970 local terms energy: -342.782659 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -100.174 Dist. restrs. and SS energy: 38.423 (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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -978.280072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.280072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.446408 (E_RNA) where: Base-Base interactions energy: -697.110 where: short stacking energy: -278.853 Base-Backbone interact. energy: -1.325 local terms energy: -319.011797 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -82.737 Dist. restrs. and SS energy: 39.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1440.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.763809 (E_RNA) where: Base-Base interactions energy: -1044.392 where: short stacking energy: -427.184 Base-Backbone interact. energy: -1.223 local terms energy: -450.149393 where: bonds (distance) C4'-P energy: -82.301 bonds (distance) P-C4' energy: -77.384 flat angles C4'-P-C4' energy: -91.366 flat angles P-C4'-P energy: -64.250 tors. eta vs tors. theta energy: -134.849 Dist. restrs. and SS energy: 54.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1399.669792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.669792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.762387 (E_RNA) where: Base-Base interactions energy: -1026.525 where: short stacking energy: -404.759 Base-Backbone interact. energy: -2.715 local terms energy: -420.522055 where: bonds (distance) C4'-P energy: -70.469 bonds (distance) P-C4' energy: -74.695 flat angles C4'-P-C4' energy: -83.726 flat angles P-C4'-P energy: -60.432 tors. eta vs tors. theta energy: -131.200 Dist. restrs. and SS energy: 50.093 (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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1392.549445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.549445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.190174 (E_RNA) where: Base-Base interactions energy: -1032.958 where: short stacking energy: -428.279 Base-Backbone interact. energy: 0.523 local terms energy: -410.755329 where: bonds (distance) C4'-P energy: -68.247 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -87.717 flat angles P-C4'-P energy: -58.687 tors. eta vs tors. theta energy: -126.586 Dist. restrs. and SS energy: 50.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1346.460148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.460148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.591243 (E_RNA) where: Base-Base interactions energy: -977.057 where: short stacking energy: -406.776 Base-Backbone interact. energy: -2.027 local terms energy: -407.507603 where: bonds (distance) C4'-P energy: -79.409 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -80.308 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -124.056 Dist. restrs. and SS energy: 40.131 (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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1321.406117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.406117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.080094 (E_RNA) where: Base-Base interactions energy: -958.536 where: short stacking energy: -391.026 Base-Backbone interact. energy: -1.246 local terms energy: -409.298149 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -74.895 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -127.958 Dist. restrs. and SS energy: 47.674 (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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1187.035812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.035812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.864347 (E_RNA) where: Base-Base interactions energy: -850.027 where: short stacking energy: -344.269 Base-Backbone interact. energy: 0.560 local terms energy: -365.397093 where: bonds (distance) C4'-P energy: -68.537 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -101.558 Dist. restrs. and SS energy: 27.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1223.568892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.568892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.371440 (E_RNA) where: Base-Base interactions energy: -900.179 where: short stacking energy: -363.390 Base-Backbone interact. energy: -2.733 local terms energy: -368.459758 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -73.911 flat angles C4'-P-C4' energy: -75.687 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -115.131 Dist. restrs. and SS energy: 47.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1162.699062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.699062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.793665 (E_RNA) where: Base-Base interactions energy: -886.099 where: short stacking energy: -355.752 Base-Backbone interact. energy: 1.201 local terms energy: -321.895680 where: bonds (distance) C4'-P energy: -61.873 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -103.342 Dist. restrs. and SS energy: 44.095 (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: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1090.400220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.400220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.195259 (E_RNA) where: Base-Base interactions energy: -795.360 where: short stacking energy: -305.558 Base-Backbone interact. energy: -0.226 local terms energy: -333.609676 where: bonds (distance) C4'-P energy: -63.527 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -103.078 Dist. restrs. and SS energy: 38.795 (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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -996.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.254192 (E_RNA) where: Base-Base interactions energy: -727.878 where: short stacking energy: -300.724 Base-Backbone interact. energy: -1.566 local terms energy: -302.809788 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -88.193 Dist. restrs. and SS energy: 35.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1426.733076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.733076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.651661 (E_RNA) where: Base-Base interactions energy: -1042.587 where: short stacking energy: -431.704 Base-Backbone interact. energy: -1.070 local terms energy: -437.995293 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -88.300 flat angles P-C4'-P energy: -61.592 tors. eta vs tors. theta energy: -133.672 Dist. restrs. and SS energy: 54.919 (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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1408.955101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.955101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.806325 (E_RNA) where: Base-Base interactions energy: -1036.565 where: short stacking energy: -414.456 Base-Backbone interact. energy: -4.412 local terms energy: -416.828885 where: bonds (distance) C4'-P energy: -80.482 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -90.755 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -128.361 Dist. restrs. and SS energy: 48.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1350.321093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.321093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.495948 (E_RNA) where: Base-Base interactions energy: -985.568 where: short stacking energy: -407.094 Base-Backbone interact. energy: 1.043 local terms energy: -410.970547 where: bonds (distance) C4'-P energy: -72.830 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -123.134 Dist. restrs. and SS energy: 45.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1365.665295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.665295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.641410 (E_RNA) where: Base-Base interactions energy: -999.810 where: short stacking energy: -416.673 Base-Backbone interact. energy: -1.099 local terms energy: -419.732387 where: bonds (distance) C4'-P energy: -69.234 bonds (distance) P-C4' energy: -68.823 flat angles C4'-P-C4' energy: -91.823 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -130.573 Dist. restrs. and SS energy: 54.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1313.874057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.874057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.088006 (E_RNA) where: Base-Base interactions energy: -958.035 where: short stacking energy: -404.705 Base-Backbone interact. energy: 0.659 local terms energy: -410.712509 where: bonds (distance) C4'-P energy: -78.935 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -132.030 Dist. restrs. and SS energy: 54.214 (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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1200.737304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.737304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.905596 (E_RNA) where: Base-Base interactions energy: -879.323 where: short stacking energy: -371.371 Base-Backbone interact. energy: -1.553 local terms energy: -369.029734 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -84.457 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -100.772 Dist. restrs. and SS energy: 49.168 (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: 324 Temperature: 1.200000 Total energy: -1251.552201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.552201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.354045 (E_RNA) where: Base-Base interactions energy: -943.171 where: short stacking energy: -386.160 Base-Backbone interact. energy: 1.213 local terms energy: -363.396938 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -120.116 Dist. restrs. and SS energy: 53.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1185.635394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.635394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.399778 (E_RNA) where: Base-Base interactions energy: -859.759 where: short stacking energy: -341.751 Base-Backbone interact. energy: -1.403 local terms energy: -380.236963 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -73.294 flat angles C4'-P-C4' energy: -82.828 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -109.999 Dist. restrs. and SS energy: 55.764 (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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1122.739017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.739017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.325484 (E_RNA) where: Base-Base interactions energy: -817.977 where: short stacking energy: -309.329 Base-Backbone interact. energy: -1.628 local terms energy: -346.720461 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -77.917 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -97.895 Dist. restrs. and SS energy: 43.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -989.610359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.610359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.689404 (E_RNA) where: Base-Base interactions energy: -695.394 where: short stacking energy: -295.518 Base-Backbone interact. energy: -0.167 local terms energy: -320.128556 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -81.333 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -79.711 Dist. restrs. and SS energy: 26.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1433.516002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.516002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.490965 (E_RNA) where: Base-Base interactions energy: -1032.432 where: short stacking energy: -421.039 Base-Backbone interact. energy: -0.755 local terms energy: -452.304027 where: bonds (distance) C4'-P energy: -85.308 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -96.074 flat angles P-C4'-P energy: -66.781 tors. eta vs tors. theta energy: -132.269 Dist. restrs. and SS energy: 51.975 (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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1414.318908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.318908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.786324 (E_RNA) where: Base-Base interactions energy: -1041.720 where: short stacking energy: -423.230 Base-Backbone interact. energy: -2.063 local terms energy: -416.003475 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -72.187 flat angles C4'-P-C4' energy: -86.985 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -123.955 Dist. restrs. and SS energy: 45.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1358.667304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.667304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.424714 (E_RNA) where: Base-Base interactions energy: -982.923 where: short stacking energy: -416.969 Base-Backbone interact. energy: -0.420 local terms energy: -419.082099 where: bonds (distance) C4'-P energy: -81.625 bonds (distance) P-C4' energy: -71.746 flat angles C4'-P-C4' energy: -83.321 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -129.786 Dist. restrs. and SS energy: 43.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1344.399912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.399912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.234887 (E_RNA) where: Base-Base interactions energy: -982.964 where: short stacking energy: -404.269 Base-Backbone interact. energy: -2.078 local terms energy: -416.192638 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -62.751 tors. eta vs tors. theta energy: -130.551 Dist. restrs. and SS energy: 56.835 (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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1308.632959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.632959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.013102 (E_RNA) where: Base-Base interactions energy: -994.555 where: short stacking energy: -408.604 Base-Backbone interact. energy: -1.746 local terms energy: -374.712018 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -79.766 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -123.224 Dist. restrs. and SS energy: 62.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1283.263106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.263106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.428666 (E_RNA) where: Base-Base interactions energy: -938.083 where: short stacking energy: -401.180 Base-Backbone interact. energy: -2.133 local terms energy: -396.212933 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -69.957 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -130.221 Dist. restrs. and SS energy: 53.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1148.477431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.477431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.631516 (E_RNA) where: Base-Base interactions energy: -851.426 where: short stacking energy: -355.924 Base-Backbone interact. energy: -0.634 local terms energy: -337.571540 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -104.966 Dist. restrs. and SS energy: 41.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1145.198231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.198231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.494098 (E_RNA) where: Base-Base interactions energy: -821.718 where: short stacking energy: -334.696 Base-Backbone interact. energy: -1.506 local terms energy: -358.270210 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -99.026 Dist. restrs. and SS energy: 36.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1151.109975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.109975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.361004 (E_RNA) where: Base-Base interactions energy: -861.743 where: short stacking energy: -337.611 Base-Backbone interact. energy: -0.975 local terms energy: -342.643467 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -66.791 flat angles C4'-P-C4' energy: -67.675 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -104.095 Dist. restrs. and SS energy: 54.251 (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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1025.571237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.571237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.083960 (E_RNA) where: Base-Base interactions energy: -714.417 where: short stacking energy: -307.821 Base-Backbone interact. energy: -1.326 local terms energy: -330.341353 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -94.683 Dist. restrs. and SS energy: 20.513 (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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1432.067747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.067747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.825662 (E_RNA) where: Base-Base interactions energy: -1044.573 where: short stacking energy: -445.939 Base-Backbone interact. energy: -0.521 local terms energy: -435.731967 where: bonds (distance) C4'-P energy: -75.816 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -90.093 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -129.307 Dist. restrs. and SS energy: 48.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1413.765654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.765654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.836649 (E_RNA) where: Base-Base interactions energy: -1027.531 where: short stacking energy: -402.941 Base-Backbone interact. energy: -2.728 local terms energy: -441.578079 where: bonds (distance) C4'-P energy: -80.928 bonds (distance) P-C4' energy: -83.189 flat angles C4'-P-C4' energy: -84.565 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -130.421 Dist. restrs. and SS energy: 58.071 (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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1363.425098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.425098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.086093 (E_RNA) where: Base-Base interactions energy: -991.667 where: short stacking energy: -400.034 Base-Backbone interact. energy: -0.266 local terms energy: -421.153607 where: bonds (distance) C4'-P energy: -70.931 bonds (distance) P-C4' energy: -77.461 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -126.558 Dist. restrs. and SS energy: 49.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1336.481874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.481874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.759425 (E_RNA) where: Base-Base interactions energy: -969.189 where: short stacking energy: -396.939 Base-Backbone interact. energy: 0.825 local terms energy: -418.394906 where: bonds (distance) C4'-P energy: -67.733 bonds (distance) P-C4' energy: -80.621 flat angles C4'-P-C4' energy: -84.962 flat angles P-C4'-P energy: -61.762 tors. eta vs tors. theta energy: -123.316 Dist. restrs. and SS energy: 50.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1322.335531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.335531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.762446 (E_RNA) where: Base-Base interactions energy: -986.103 where: short stacking energy: -401.539 Base-Backbone interact. energy: -0.628 local terms energy: -391.031785 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -84.069 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -127.512 Dist. restrs. and SS energy: 55.427 (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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1274.612583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.612583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.117690 (E_RNA) where: Base-Base interactions energy: -934.973 where: short stacking energy: -387.431 Base-Backbone interact. energy: -2.885 local terms energy: -385.259996 where: bonds (distance) C4'-P energy: -69.846 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -72.938 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -127.602 Dist. restrs. and SS energy: 48.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1202.252290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.252290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.096071 (E_RNA) where: Base-Base interactions energy: -876.156 where: short stacking energy: -359.634 Base-Backbone interact. energy: -0.220 local terms energy: -366.720597 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -84.172 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -116.705 Dist. restrs. and SS energy: 40.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1131.054380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.054380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.134685 (E_RNA) where: Base-Base interactions energy: -833.504 where: short stacking energy: -343.566 Base-Backbone interact. energy: 1.430 local terms energy: -340.061338 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -102.273 Dist. restrs. and SS energy: 41.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1188.041489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.041489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.236979 (E_RNA) where: Base-Base interactions energy: -895.903 where: short stacking energy: -360.203 Base-Backbone interact. energy: -1.136 local terms energy: -345.198019 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -114.584 Dist. restrs. and SS energy: 54.195 (S_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: 326 Temperature: 1.350000 Total energy: -987.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.839009 (E_RNA) where: Base-Base interactions energy: -683.625 where: short stacking energy: -306.610 Base-Backbone interact. energy: 0.397 local terms energy: -334.611255 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -101.001 Dist. restrs. and SS energy: 29.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1430.341250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.341250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.368031 (E_RNA) where: Base-Base interactions energy: -1057.035 where: short stacking energy: -449.239 Base-Backbone interact. energy: 0.118 local terms energy: -425.450534 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -84.759 flat angles P-C4'-P energy: -68.235 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: 52.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1411.979536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.979536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.702221 (E_RNA) where: Base-Base interactions energy: -1015.261 where: short stacking energy: -415.917 Base-Backbone interact. energy: 1.579 local terms energy: -448.019632 where: bonds (distance) C4'-P energy: -72.870 bonds (distance) P-C4' energy: -82.868 flat angles C4'-P-C4' energy: -85.435 flat angles P-C4'-P energy: -68.202 tors. eta vs tors. theta energy: -138.645 Dist. restrs. and SS energy: 49.723 (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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1345.640247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.640247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.765461 (E_RNA) where: Base-Base interactions energy: -988.527 where: short stacking energy: -403.754 Base-Backbone interact. energy: -2.803 local terms energy: -400.434675 where: bonds (distance) C4'-P energy: -71.790 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -123.435 Dist. restrs. and SS energy: 46.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1325.212925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.212925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.108887 (E_RNA) where: Base-Base interactions energy: -975.580 where: short stacking energy: -396.928 Base-Backbone interact. energy: -4.017 local terms energy: -399.512324 where: bonds (distance) C4'-P energy: -71.761 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -124.930 Dist. restrs. and SS energy: 53.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1313.650761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.650761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.618803 (E_RNA) where: Base-Base interactions energy: -974.873 where: short stacking energy: -382.569 Base-Backbone interact. energy: -1.894 local terms energy: -390.852352 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -83.413 flat angles P-C4'-P energy: -54.917 tors. eta vs tors. theta energy: -123.348 Dist. restrs. and SS energy: 53.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1276.700547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.700547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.722304 (E_RNA) where: Base-Base interactions energy: -931.054 where: short stacking energy: -390.331 Base-Backbone interact. energy: -2.199 local terms energy: -397.470093 where: bonds (distance) C4'-P energy: -75.255 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -125.983 Dist. restrs. and SS energy: 54.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1183.381265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.381265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.027232 (E_RNA) where: Base-Base interactions energy: -855.269 where: short stacking energy: -345.798 Base-Backbone interact. energy: -1.791 local terms energy: -362.966623 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -70.531 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -103.854 Dist. restrs. and SS energy: 36.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1186.498386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.498386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.740807 (E_RNA) where: Base-Base interactions energy: -871.935 where: short stacking energy: -364.310 Base-Backbone interact. energy: -1.407 local terms energy: -355.399458 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -77.853 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -104.742 Dist. restrs. and SS energy: 42.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1080.340753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.340753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.299706 (E_RNA) where: Base-Base interactions energy: -824.586 where: short stacking energy: -328.017 Base-Backbone interact. energy: -0.481 local terms energy: -296.232480 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -95.001 Dist. restrs. and SS energy: 40.959 (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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1048.320732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.320732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.287819 (E_RNA) where: Base-Base interactions energy: -760.309 where: short stacking energy: -320.894 Base-Backbone interact. energy: -1.074 local terms energy: -324.904309 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -92.308 Dist. restrs. and SS energy: 37.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1427.245540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.245540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.709844 (E_RNA) where: Base-Base interactions energy: -1042.338 where: short stacking energy: -429.837 Base-Backbone interact. energy: -1.938 local terms energy: -434.434098 where: bonds (distance) C4'-P energy: -64.101 bonds (distance) P-C4' energy: -80.548 flat angles C4'-P-C4' energy: -99.108 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -130.291 Dist. restrs. and SS energy: 51.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1412.160736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.160736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.496554 (E_RNA) where: Base-Base interactions energy: -1025.948 where: short stacking energy: -423.914 Base-Backbone interact. energy: -2.699 local terms energy: -431.849925 where: bonds (distance) C4'-P energy: -66.719 bonds (distance) P-C4' energy: -80.241 flat angles C4'-P-C4' energy: -95.402 flat angles P-C4'-P energy: -66.862 tors. eta vs tors. theta energy: -122.626 Dist. restrs. and SS energy: 48.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1354.702302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.702302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.054758 (E_RNA) where: Base-Base interactions energy: -1001.295 where: short stacking energy: -391.620 Base-Backbone interact. energy: -0.954 local terms energy: -396.806233 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -78.092 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -122.710 Dist. restrs. and SS energy: 44.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1326.635179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.635179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.443315 (E_RNA) where: Base-Base interactions energy: -963.439 where: short stacking energy: -393.122 Base-Backbone interact. energy: -2.003 local terms energy: -412.000877 where: bonds (distance) C4'-P energy: -72.256 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -86.485 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -126.853 Dist. restrs. and SS energy: 50.808 (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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1293.245145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.245145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.822939 (E_RNA) where: Base-Base interactions energy: -969.751 where: short stacking energy: -373.022 Base-Backbone interact. energy: -1.093 local terms energy: -377.979147 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -72.605 flat angles C4'-P-C4' energy: -71.698 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -116.454 Dist. restrs. and SS energy: 55.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1263.722009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.722009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.353962 (E_RNA) where: Base-Base interactions energy: -907.836 where: short stacking energy: -370.280 Base-Backbone interact. energy: 2.923 local terms energy: -405.440268 where: bonds (distance) C4'-P energy: -65.947 bonds (distance) P-C4' energy: -78.367 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -53.622 tors. eta vs tors. theta energy: -125.923 Dist. restrs. and SS energy: 46.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1220.289704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.289704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.969284 (E_RNA) where: Base-Base interactions energy: -904.302 where: short stacking energy: -362.826 Base-Backbone interact. energy: -0.932 local terms energy: -365.735046 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -72.474 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -111.210 Dist. restrs. and SS energy: 50.680 (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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1148.948971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.948971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.006336 (E_RNA) where: Base-Base interactions energy: -841.184 where: short stacking energy: -329.002 Base-Backbone interact. energy: -1.857 local terms energy: -344.965044 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -105.870 Dist. restrs. and SS energy: 39.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1102.134552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.134552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.980407 (E_RNA) where: Base-Base interactions energy: -809.480 where: short stacking energy: -335.001 Base-Backbone interact. energy: -1.805 local terms energy: -343.694969 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: -95.211 Dist. restrs. and SS energy: 52.846 (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: 328 Temperature: 1.350000 Total energy: -1037.883697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.883697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.658552 (E_RNA) where: Base-Base interactions energy: -731.799 where: short stacking energy: -301.374 Base-Backbone interact. energy: -0.542 local terms energy: -334.317204 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -94.924 Dist. restrs. and SS energy: 28.775 (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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1429.743061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.743061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.261060 (E_RNA) where: Base-Base interactions energy: -1028.294 where: short stacking energy: -410.582 Base-Backbone interact. energy: -1.045 local terms energy: -446.921345 where: bonds (distance) C4'-P energy: -78.018 bonds (distance) P-C4' energy: -82.097 flat angles C4'-P-C4' energy: -86.655 flat angles P-C4'-P energy: -61.809 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 46.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1419.268085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.268085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.680569 (E_RNA) where: Base-Base interactions energy: -1050.459 where: short stacking energy: -428.463 Base-Backbone interact. energy: -2.622 local terms energy: -418.599140 where: bonds (distance) C4'-P energy: -84.419 bonds (distance) P-C4' energy: -75.984 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -128.410 Dist. restrs. and SS energy: 52.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1355.462415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.462415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.171377 (E_RNA) where: Base-Base interactions energy: -984.063 where: short stacking energy: -402.529 Base-Backbone interact. energy: 0.420 local terms energy: -422.528868 where: bonds (distance) C4'-P energy: -66.722 bonds (distance) P-C4' energy: -80.515 flat angles C4'-P-C4' energy: -81.128 flat angles P-C4'-P energy: -68.648 tors. eta vs tors. theta energy: -125.517 Dist. restrs. and SS energy: 50.709 (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: 329 Temperature: 1.050000 Total energy: -1322.807881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.807881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.588589 (E_RNA) where: Base-Base interactions energy: -978.040 where: short stacking energy: -400.100 Base-Backbone interact. energy: -3.286 local terms energy: -398.262986 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -82.801 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -122.810 Dist. restrs. and SS energy: 56.781 (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: 329 Temperature: 1.100000 Total energy: -1310.810078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.810078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.778560 (E_RNA) where: Base-Base interactions energy: -960.007 where: short stacking energy: -398.675 Base-Backbone interact. energy: -0.628 local terms energy: -403.143005 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -65.235 flat angles C4'-P-C4' energy: -90.606 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -122.242 Dist. restrs. and SS energy: 52.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1248.201445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.201445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.957097 (E_RNA) where: Base-Base interactions energy: -890.654 where: short stacking energy: -370.546 Base-Backbone interact. energy: -2.028 local terms energy: -403.275609 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -91.464 flat angles P-C4'-P energy: -60.404 tors. eta vs tors. theta energy: -119.771 Dist. restrs. and SS energy: 47.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1231.365504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.365504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.041975 (E_RNA) where: Base-Base interactions energy: -907.655 where: short stacking energy: -366.770 Base-Backbone interact. energy: -1.791 local terms energy: -377.596763 where: bonds (distance) C4'-P energy: -65.800 bonds (distance) P-C4' energy: -63.310 flat angles C4'-P-C4' energy: -85.850 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -107.677 Dist. restrs. and SS energy: 55.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1143.590570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.590570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.552305 (E_RNA) where: Base-Base interactions energy: -837.791 where: short stacking energy: -350.092 Base-Backbone interact. energy: 0.726 local terms energy: -343.487449 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -75.416 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -106.510 Dist. restrs. and SS energy: 36.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1126.475589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.475589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.094390 (E_RNA) where: Base-Base interactions energy: -830.492 where: short stacking energy: -339.065 Base-Backbone interact. energy: 0.832 local terms energy: -334.434387 where: bonds (distance) C4'-P energy: -69.699 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -98.458 Dist. restrs. and SS energy: 37.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -997.794500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.794500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.543125 (E_RNA) where: Base-Base interactions energy: -727.709 where: short stacking energy: -313.064 Base-Backbone interact. energy: 1.008 local terms energy: -307.841817 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -96.302 Dist. restrs. and SS energy: 36.749 (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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1440.829049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.829049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.240409 (E_RNA) where: Base-Base interactions energy: -1063.579 where: short stacking energy: -433.490 Base-Backbone interact. energy: -3.434 local terms energy: -423.227710 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -77.532 flat angles C4'-P-C4' energy: -82.934 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -132.320 Dist. restrs. and SS energy: 49.411 (S_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: 330 Temperature: 0.950000 Total energy: -1412.319874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.319874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.326896 (E_RNA) where: Base-Base interactions energy: -1038.650 where: short stacking energy: -432.086 Base-Backbone interact. energy: -3.775 local terms energy: -420.902501 where: bonds (distance) C4'-P energy: -76.460 bonds (distance) P-C4' energy: -73.847 flat angles C4'-P-C4' energy: -82.849 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -131.539 Dist. restrs. and SS energy: 51.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1355.134844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.134844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.001804 (E_RNA) where: Base-Base interactions energy: -993.210 where: short stacking energy: -428.718 Base-Backbone interact. energy: 0.162 local terms energy: -406.953703 where: bonds (distance) C4'-P energy: -71.762 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -79.411 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -132.196 Dist. restrs. and SS energy: 44.867 (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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1324.326748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.326748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.492042 (E_RNA) where: Base-Base interactions energy: -959.340 where: short stacking energy: -408.545 Base-Backbone interact. energy: -0.382 local terms energy: -410.769476 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -81.164 flat angles C4'-P-C4' energy: -82.937 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -118.576 Dist. restrs. and SS energy: 46.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1324.218224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.218224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.257862 (E_RNA) where: Base-Base interactions energy: -974.230 where: short stacking energy: -381.113 Base-Backbone interact. energy: -0.582 local terms energy: -401.445933 where: bonds (distance) C4'-P energy: -67.094 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -80.977 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -126.538 Dist. restrs. and SS energy: 52.040 (S_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: 330 Temperature: 1.150000 Total energy: -1253.584042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.584042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.792692 (E_RNA) where: Base-Base interactions energy: -902.789 where: short stacking energy: -380.094 Base-Backbone interact. energy: -1.311 local terms energy: -393.692758 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -83.006 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -123.569 Dist. restrs. and SS energy: 44.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1216.782007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.782007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.541417 (E_RNA) where: Base-Base interactions energy: -898.743 where: short stacking energy: -369.557 Base-Backbone interact. energy: -0.963 local terms energy: -361.834856 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -61.378 tors. eta vs tors. theta energy: -116.257 Dist. restrs. and SS energy: 44.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1139.984054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.984054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.304624 (E_RNA) where: Base-Base interactions energy: -807.145 where: short stacking energy: -327.871 Base-Backbone interact. energy: -1.253 local terms energy: -363.906262 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -99.782 Dist. restrs. and SS energy: 32.321 (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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1144.333927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.333927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.829770 (E_RNA) where: Base-Base interactions energy: -829.537 where: short stacking energy: -339.210 Base-Backbone interact. energy: -1.473 local terms energy: -357.820443 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -84.115 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -103.939 Dist. restrs. and SS energy: 44.496 (S_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: 330 Temperature: 1.350000 Total energy: -1021.884578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.884578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.161780 (E_RNA) where: Base-Base interactions energy: -751.424 where: short stacking energy: -307.324 Base-Backbone interact. energy: 0.942 local terms energy: -315.679682 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: 44.277 (S_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: 331 Temperature: 0.900000 Total energy: -1432.356095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.356095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.332078 (E_RNA) where: Base-Base interactions energy: -1041.951 where: short stacking energy: -412.144 Base-Backbone interact. energy: -3.243 local terms energy: -438.137370 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -75.739 flat angles C4'-P-C4' energy: -91.470 flat angles P-C4'-P energy: -66.478 tors. eta vs tors. theta energy: -128.993 Dist. restrs. and SS energy: 50.976 (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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1412.726563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.726563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.530840 (E_RNA) where: Base-Base interactions energy: -1006.337 where: short stacking energy: -425.490 Base-Backbone interact. energy: -1.257 local terms energy: -452.936757 where: bonds (distance) C4'-P energy: -81.160 bonds (distance) P-C4' energy: -77.385 flat angles C4'-P-C4' energy: -93.325 flat angles P-C4'-P energy: -65.804 tors. eta vs tors. theta energy: -135.263 Dist. restrs. and SS energy: 47.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1356.987793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.987793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.048623 (E_RNA) where: Base-Base interactions energy: -969.321 where: short stacking energy: -414.843 Base-Backbone interact. energy: -2.362 local terms energy: -431.365417 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -87.719 flat angles P-C4'-P energy: -63.190 tors. eta vs tors. theta energy: -129.643 Dist. restrs. and SS energy: 46.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1340.329182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.329182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.791469 (E_RNA) where: Base-Base interactions energy: -995.597 where: short stacking energy: -390.968 Base-Backbone interact. energy: 0.545 local terms energy: -404.739566 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -83.563 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -120.711 Dist. restrs. and SS energy: 59.462 (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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1312.650998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.650998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.836094 (E_RNA) where: Base-Base interactions energy: -954.036 where: short stacking energy: -394.168 Base-Backbone interact. energy: -0.292 local terms energy: -405.508153 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -80.337 flat angles P-C4'-P energy: -63.475 tors. eta vs tors. theta energy: -122.792 Dist. restrs. and SS energy: 47.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1270.454909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.454909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.368277 (E_RNA) where: Base-Base interactions energy: -938.370 where: short stacking energy: -374.872 Base-Backbone interact. energy: 6.479 local terms energy: -382.477655 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -80.460 flat angles C4'-P-C4' energy: -86.965 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -115.182 Dist. restrs. and SS energy: 43.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1210.002027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.002027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.081996 (E_RNA) where: Base-Base interactions energy: -881.393 where: short stacking energy: -369.469 Base-Backbone interact. energy: 0.869 local terms energy: -376.557886 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -108.480 Dist. restrs. and SS energy: 47.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1148.815921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.815921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.298594 (E_RNA) where: Base-Base interactions energy: -827.722 where: short stacking energy: -343.119 Base-Backbone interact. energy: -0.501 local terms energy: -369.075387 where: bonds (distance) C4'-P energy: -67.850 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -111.710 Dist. restrs. and SS energy: 48.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1113.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.039937 (E_RNA) where: Base-Base interactions energy: -813.720 where: short stacking energy: -325.506 Base-Backbone interact. energy: 3.032 local terms energy: -340.352380 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -102.084 Dist. restrs. and SS energy: 37.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1030.112626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.112626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.623347 (E_RNA) where: Base-Base interactions energy: -740.570 where: short stacking energy: -311.521 Base-Backbone interact. energy: 3.897 local terms energy: -325.950311 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -95.195 Dist. restrs. and SS energy: 32.511 (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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1434.739811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.739811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.974434 (E_RNA) where: Base-Base interactions energy: -1047.687 where: short stacking energy: -435.679 Base-Backbone interact. energy: -1.891 local terms energy: -438.396806 where: bonds (distance) C4'-P energy: -70.271 bonds (distance) P-C4' energy: -77.655 flat angles C4'-P-C4' energy: -90.884 flat angles P-C4'-P energy: -70.245 tors. eta vs tors. theta energy: -129.343 Dist. restrs. and SS energy: 53.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1411.199579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.471040 (E_RNA) where: Base-Base interactions energy: -1028.161 where: short stacking energy: -420.128 Base-Backbone interact. energy: -0.958 local terms energy: -435.352011 where: bonds (distance) C4'-P energy: -75.945 bonds (distance) P-C4' energy: -80.449 flat angles C4'-P-C4' energy: -93.952 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -131.459 Dist. restrs. and SS energy: 53.271 (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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1373.811646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.811646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.251832 (E_RNA) where: Base-Base interactions energy: -1001.541 where: short stacking energy: -409.199 Base-Backbone interact. energy: -3.263 local terms energy: -413.447748 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -90.181 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -129.109 Dist. restrs. and SS energy: 44.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1356.500248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.500248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.209191 (E_RNA) where: Base-Base interactions energy: -997.869 where: short stacking energy: -414.416 Base-Backbone interact. energy: -1.383 local terms energy: -415.956651 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -84.729 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -128.362 Dist. restrs. and SS energy: 58.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1306.700180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.700180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.797155 (E_RNA) where: Base-Base interactions energy: -959.339 where: short stacking energy: -406.306 Base-Backbone interact. energy: 0.410 local terms energy: -398.867804 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -70.142 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -59.177 tors. eta vs tors. theta energy: -130.297 Dist. restrs. and SS energy: 51.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1262.673530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.673530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.009739 (E_RNA) where: Base-Base interactions energy: -930.366 where: short stacking energy: -369.334 Base-Backbone interact. energy: -0.864 local terms energy: -380.779740 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -63.536 tors. eta vs tors. theta energy: -122.576 Dist. restrs. and SS energy: 49.336 (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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1231.440034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.440034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.105239 (E_RNA) where: Base-Base interactions energy: -910.921 where: short stacking energy: -373.164 Base-Backbone interact. energy: 2.199 local terms energy: -371.382981 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -105.463 Dist. restrs. and SS energy: 48.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1172.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.576445 (E_RNA) where: Base-Base interactions energy: -849.884 where: short stacking energy: -341.585 Base-Backbone interact. energy: 0.230 local terms energy: -372.922629 where: bonds (distance) C4'-P energy: -67.791 bonds (distance) P-C4' energy: -76.143 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -94.599 Dist. restrs. and SS energy: 50.009 (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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1117.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.336155 (E_RNA) where: Base-Base interactions energy: -819.716 where: short stacking energy: -343.988 Base-Backbone interact. energy: -1.981 local terms energy: -336.639416 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -102.408 Dist. restrs. and SS energy: 40.698 (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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -991.925899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.925899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.801629 (E_RNA) where: Base-Base interactions energy: -724.212 where: short stacking energy: -304.456 Base-Backbone interact. energy: 0.558 local terms energy: -296.146867 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -78.317 Dist. restrs. and SS energy: 27.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1419.994499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.994499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.673509 (E_RNA) where: Base-Base interactions energy: -1031.904 where: short stacking energy: -434.790 Base-Backbone interact. energy: -1.428 local terms energy: -438.340927 where: bonds (distance) C4'-P energy: -79.380 bonds (distance) P-C4' energy: -70.780 flat angles C4'-P-C4' energy: -87.568 flat angles P-C4'-P energy: -65.654 tors. eta vs tors. theta energy: -134.959 Dist. restrs. and SS energy: 51.679 (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: 333 Temperature: 0.950000 Total energy: -1415.287058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.287058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.727763 (E_RNA) where: Base-Base interactions energy: -1038.618 where: short stacking energy: -432.161 Base-Backbone interact. energy: -1.394 local terms energy: -428.715058 where: bonds (distance) C4'-P energy: -70.891 bonds (distance) P-C4' energy: -74.960 flat angles C4'-P-C4' energy: -79.175 flat angles P-C4'-P energy: -72.013 tors. eta vs tors. theta energy: -131.676 Dist. restrs. and SS energy: 53.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1350.369070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.369070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.132605 (E_RNA) where: Base-Base interactions energy: -976.232 where: short stacking energy: -411.824 Base-Backbone interact. energy: -2.855 local terms energy: -416.045766 where: bonds (distance) C4'-P energy: -71.710 bonds (distance) P-C4' energy: -81.594 flat angles C4'-P-C4' energy: -77.684 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -129.021 Dist. restrs. and SS energy: 44.764 (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: 333 Temperature: 1.050000 Total energy: -1376.114584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.114584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.047594 (E_RNA) where: Base-Base interactions energy: -1032.279 where: short stacking energy: -424.099 Base-Backbone interact. energy: -0.236 local terms energy: -397.532538 where: bonds (distance) C4'-P energy: -71.820 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -57.149 tors. eta vs tors. theta energy: -130.859 Dist. restrs. and SS energy: 53.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1321.301625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.301625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.293451 (E_RNA) where: Base-Base interactions energy: -956.625 where: short stacking energy: -400.308 Base-Backbone interact. energy: -2.487 local terms energy: -409.181929 where: bonds (distance) C4'-P energy: -73.460 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -86.988 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -123.457 Dist. restrs. and SS energy: 46.992 (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: 333 Temperature: 1.150000 Total energy: -1265.687795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.687795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.992845 (E_RNA) where: Base-Base interactions energy: -944.620 where: short stacking energy: -397.152 Base-Backbone interact. energy: 0.993 local terms energy: -373.365581 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -56.115 tors. eta vs tors. theta energy: -117.356 Dist. restrs. and SS energy: 51.305 (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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1238.559914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.559914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.083684 (E_RNA) where: Base-Base interactions energy: -929.258 where: short stacking energy: -377.376 Base-Backbone interact. energy: 2.497 local terms energy: -366.322673 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -72.960 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -124.093 Dist. restrs. and SS energy: 54.524 (S_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: 333 Temperature: 1.250000 Total energy: -1157.615677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.615677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.184085 (E_RNA) where: Base-Base interactions energy: -856.433 where: short stacking energy: -366.505 Base-Backbone interact. energy: 1.590 local terms energy: -351.341414 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -101.227 Dist. restrs. and SS energy: 48.568 (S_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: 333 Temperature: 1.300000 Total energy: -1109.184978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.184978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.606109 (E_RNA) where: Base-Base interactions energy: -800.531 where: short stacking energy: -322.374 Base-Backbone interact. energy: -1.086 local terms energy: -351.989141 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -55.882 tors. eta vs tors. theta energy: -96.062 Dist. restrs. and SS energy: 44.421 (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: 333 Temperature: 1.350000 Total energy: -1006.364396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.364396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.149538 (E_RNA) where: Base-Base interactions energy: -713.113 where: short stacking energy: -304.577 Base-Backbone interact. energy: -0.672 local terms energy: -324.363951 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -75.719 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: 31.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1417.117460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.523480 (E_RNA) where: Base-Base interactions energy: -1031.128 where: short stacking energy: -419.483 Base-Backbone interact. energy: -2.755 local terms energy: -426.640666 where: bonds (distance) C4'-P energy: -68.845 bonds (distance) P-C4' energy: -88.939 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -125.371 Dist. restrs. and SS energy: 43.406 (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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1397.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.190034 (E_RNA) where: Base-Base interactions energy: -1037.736 where: short stacking energy: -427.671 Base-Backbone interact. energy: -0.902 local terms energy: -406.552458 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -88.457 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -125.922 Dist. restrs. and SS energy: 48.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1380.815643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.815643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.981416 (E_RNA) where: Base-Base interactions energy: -1006.543 where: short stacking energy: -419.537 Base-Backbone interact. energy: -1.659 local terms energy: -428.780029 where: bonds (distance) C4'-P energy: -77.220 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -89.537 flat angles P-C4'-P energy: -64.231 tors. eta vs tors. theta energy: -128.563 Dist. restrs. and SS energy: 56.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1344.751586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.751586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.496232 (E_RNA) where: Base-Base interactions energy: -969.754 where: short stacking energy: -397.486 Base-Backbone interact. energy: -1.890 local terms energy: -417.852053 where: bonds (distance) C4'-P energy: -66.879 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -89.489 flat angles P-C4'-P energy: -61.479 tors. eta vs tors. theta energy: -124.448 Dist. restrs. and SS energy: 44.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1297.366170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.366170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.669381 (E_RNA) where: Base-Base interactions energy: -981.414 where: short stacking energy: -414.552 Base-Backbone interact. energy: -1.428 local terms energy: -359.827470 where: bonds (distance) C4'-P energy: -65.897 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -80.408 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -118.758 Dist. restrs. and SS energy: 45.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1286.211760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.211760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.987533 (E_RNA) where: Base-Base interactions energy: -937.319 where: short stacking energy: -366.350 Base-Backbone interact. energy: -1.605 local terms energy: -402.063632 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -83.824 flat angles C4'-P-C4' energy: -78.246 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -120.768 Dist. restrs. and SS energy: 54.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1201.485862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.485862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.439555 (E_RNA) where: Base-Base interactions energy: -876.680 where: short stacking energy: -357.723 Base-Backbone interact. energy: -1.543 local terms energy: -369.215874 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -73.416 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -110.494 Dist. restrs. and SS energy: 45.954 (S_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: 334 Temperature: 1.250000 Total energy: -1180.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.789745 (E_RNA) where: Base-Base interactions energy: -841.289 where: short stacking energy: -342.874 Base-Backbone interact. energy: -0.742 local terms energy: -375.759349 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -70.000 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -109.550 Dist. restrs. and SS energy: 37.303 (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: 334 Temperature: 1.300000 Total energy: -1126.359767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.359767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.107377 (E_RNA) where: Base-Base interactions energy: -819.369 where: short stacking energy: -319.879 Base-Backbone interact. energy: -1.907 local terms energy: -338.831683 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -75.738 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -91.866 Dist. restrs. and SS energy: 33.748 (S_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: 334 Temperature: 1.350000 Total energy: -1060.027285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.027285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.668702 (E_RNA) where: Base-Base interactions energy: -782.484 where: short stacking energy: -305.201 Base-Backbone interact. energy: 0.600 local terms energy: -323.784118 where: bonds (distance) C4'-P energy: -67.244 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -97.916 Dist. restrs. and SS energy: 45.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1451.387139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.387139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.167810 (E_RNA) where: Base-Base interactions energy: -1047.592 where: short stacking energy: -427.558 Base-Backbone interact. energy: 0.770 local terms energy: -451.346449 where: bonds (distance) C4'-P energy: -71.201 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -99.716 flat angles P-C4'-P energy: -59.933 tors. eta vs tors. theta energy: -133.170 Dist. restrs. and SS energy: 46.781 (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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1411.254954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.254954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.795345 (E_RNA) where: Base-Base interactions energy: -1027.765 where: short stacking energy: -429.322 Base-Backbone interact. energy: -3.280 local terms energy: -440.749426 where: bonds (distance) C4'-P energy: -79.250 bonds (distance) P-C4' energy: -83.440 flat angles C4'-P-C4' energy: -82.449 flat angles P-C4'-P energy: -63.337 tors. eta vs tors. theta energy: -132.273 Dist. restrs. and SS energy: 60.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1370.996883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.996883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.652882 (E_RNA) where: Base-Base interactions energy: -1027.703 where: short stacking energy: -425.478 Base-Backbone interact. energy: -3.011 local terms energy: -393.938717 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -56.493 tors. eta vs tors. theta energy: -125.368 Dist. restrs. and SS energy: 53.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1344.944428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.944428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.781029 (E_RNA) where: Base-Base interactions energy: -978.776 where: short stacking energy: -402.652 Base-Backbone interact. energy: -1.297 local terms energy: -415.707581 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -82.934 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -128.803 Dist. restrs. and SS energy: 50.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1309.300254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.300254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.256714 (E_RNA) where: Base-Base interactions energy: -958.241 where: short stacking energy: -400.922 Base-Backbone interact. energy: 0.189 local terms energy: -396.204609 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -83.492 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -123.093 Dist. restrs. and SS energy: 44.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1200.032822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.032822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.801795 (E_RNA) where: Base-Base interactions energy: -891.109 where: short stacking energy: -356.181 Base-Backbone interact. energy: 1.110 local terms energy: -357.802951 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -99.718 Dist. restrs. and SS energy: 47.769 (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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1267.579192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.579192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.770874 (E_RNA) where: Base-Base interactions energy: -941.611 where: short stacking energy: -372.842 Base-Backbone interact. energy: -3.893 local terms energy: -383.267327 where: bonds (distance) C4'-P energy: -75.473 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -84.364 flat angles P-C4'-P energy: -56.728 tors. eta vs tors. theta energy: -113.319 Dist. restrs. and SS energy: 61.192 (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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1168.133572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.133572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.522522 (E_RNA) where: Base-Base interactions energy: -865.605 where: short stacking energy: -341.762 Base-Backbone interact. energy: 2.845 local terms energy: -351.762301 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -99.509 Dist. restrs. and SS energy: 46.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1086.674441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.674441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.137948 (E_RNA) where: Base-Base interactions energy: -825.393 where: short stacking energy: -331.124 Base-Backbone interact. energy: -1.226 local terms energy: -306.518969 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -67.785 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -93.457 Dist. restrs. and SS energy: 46.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1063.139673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.139673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.801067 (E_RNA) where: Base-Base interactions energy: -818.931 where: short stacking energy: -315.072 Base-Backbone interact. energy: 1.896 local terms energy: -286.765772 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -86.857 Dist. restrs. and SS energy: 40.661 (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: 336 Temperature: 0.900000 Total energy: -1455.368744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.368744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.734101 (E_RNA) where: Base-Base interactions energy: -1059.915 where: short stacking energy: -416.242 Base-Backbone interact. energy: -0.958 local terms energy: -445.860855 where: bonds (distance) C4'-P energy: -78.602 bonds (distance) P-C4' energy: -78.953 flat angles C4'-P-C4' energy: -82.196 flat angles P-C4'-P energy: -71.603 tors. eta vs tors. theta energy: -134.506 Dist. restrs. and SS energy: 51.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1411.136563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.136563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.331830 (E_RNA) where: Base-Base interactions energy: -1032.828 where: short stacking energy: -435.523 Base-Backbone interact. energy: 3.082 local terms energy: -439.586166 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -91.669 flat angles P-C4'-P energy: -65.902 tors. eta vs tors. theta energy: -133.710 Dist. restrs. and SS energy: 58.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1368.844965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.844965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.222244 (E_RNA) where: Base-Base interactions energy: -1004.356 where: short stacking energy: -408.804 Base-Backbone interact. energy: -0.331 local terms energy: -416.535373 where: bonds (distance) C4'-P energy: -72.195 bonds (distance) P-C4' energy: -67.593 flat angles C4'-P-C4' energy: -88.930 flat angles P-C4'-P energy: -59.100 tors. eta vs tors. theta energy: -128.717 Dist. restrs. and SS energy: 52.377 (S_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: 336 Temperature: 1.050000 Total energy: -1346.686119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.686119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.512629 (E_RNA) where: Base-Base interactions energy: -977.530 where: short stacking energy: -407.235 Base-Backbone interact. energy: 0.335 local terms energy: -418.317612 where: bonds (distance) C4'-P energy: -66.569 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -129.466 Dist. restrs. and SS energy: 48.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1308.117429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.117429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.653524 (E_RNA) where: Base-Base interactions energy: -951.035 where: short stacking energy: -391.809 Base-Backbone interact. energy: -0.229 local terms energy: -402.389130 where: bonds (distance) C4'-P energy: -72.279 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -82.367 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -126.326 Dist. restrs. and SS energy: 45.536 (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: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1254.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.371418 (E_RNA) where: Base-Base interactions energy: -925.253 where: short stacking energy: -366.573 Base-Backbone interact. energy: -1.879 local terms energy: -376.239849 where: bonds (distance) C4'-P energy: -74.664 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -85.536 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -107.225 Dist. restrs. and SS energy: 49.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1254.558266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.558266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.873763 (E_RNA) where: Base-Base interactions energy: -929.919 where: short stacking energy: -372.893 Base-Backbone interact. energy: 0.112 local terms energy: -380.066246 where: bonds (distance) C4'-P energy: -74.391 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -107.130 Dist. restrs. and SS energy: 55.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1180.326094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.326094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.221736 (E_RNA) where: Base-Base interactions energy: -867.722 where: short stacking energy: -354.052 Base-Backbone interact. energy: -0.620 local terms energy: -351.879799 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -70.052 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -106.505 Dist. restrs. and SS energy: 39.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1081.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.105662 (E_RNA) where: Base-Base interactions energy: -798.788 where: short stacking energy: -314.359 Base-Backbone interact. energy: -0.397 local terms energy: -315.920622 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -93.276 Dist. restrs. and SS energy: 33.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1039.550295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.550295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.456467 (E_RNA) where: Base-Base interactions energy: -758.333 where: short stacking energy: -310.145 Base-Backbone interact. energy: -2.858 local terms energy: -322.265930 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -88.517 Dist. restrs. and SS energy: 43.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1435.079069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.079069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.832323 (E_RNA) where: Base-Base interactions energy: -1048.299 where: short stacking energy: -432.002 Base-Backbone interact. energy: -2.799 local terms energy: -431.734187 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -92.586 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -133.620 Dist. restrs. and SS energy: 47.753 (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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1405.734278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.734278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.133427 (E_RNA) where: Base-Base interactions energy: -1021.542 where: short stacking energy: -416.818 Base-Backbone interact. energy: -1.638 local terms energy: -437.952957 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -80.944 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -59.733 tors. eta vs tors. theta energy: -132.440 Dist. restrs. and SS energy: 55.399 (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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1378.891063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.891063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.431640 (E_RNA) where: Base-Base interactions energy: -1011.742 where: short stacking energy: -417.570 Base-Backbone interact. energy: -1.706 local terms energy: -414.983964 where: bonds (distance) C4'-P energy: -73.496 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -85.045 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -128.691 Dist. restrs. and SS energy: 49.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1337.608347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.608347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.677127 (E_RNA) where: Base-Base interactions energy: -962.376 where: short stacking energy: -385.611 Base-Backbone interact. energy: 0.189 local terms energy: -426.490052 where: bonds (distance) C4'-P energy: -84.536 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -82.911 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -126.306 Dist. restrs. and SS energy: 51.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1290.502058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.502058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.016592 (E_RNA) where: Base-Base interactions energy: -935.815 where: short stacking energy: -389.000 Base-Backbone interact. energy: 0.942 local terms energy: -404.143563 where: bonds (distance) C4'-P energy: -67.409 bonds (distance) P-C4' energy: -70.147 flat angles C4'-P-C4' energy: -88.921 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -119.985 Dist. restrs. and SS energy: 48.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1277.134426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.134426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.444402 (E_RNA) where: Base-Base interactions energy: -930.274 where: short stacking energy: -391.133 Base-Backbone interact. energy: -2.937 local terms energy: -390.232811 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -86.104 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -111.386 Dist. restrs. and SS energy: 46.310 (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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1219.134338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.134338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.494343 (E_RNA) where: Base-Base interactions energy: -889.341 where: short stacking energy: -345.436 Base-Backbone interact. energy: 1.421 local terms energy: -383.573818 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -64.378 tors. eta vs tors. theta energy: -96.825 Dist. restrs. and SS energy: 52.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1171.385927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.385927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.451472 (E_RNA) where: Base-Base interactions energy: -861.751 where: short stacking energy: -343.825 Base-Backbone interact. energy: -0.396 local terms energy: -352.304485 where: bonds (distance) C4'-P energy: -70.217 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -102.905 Dist. restrs. and SS energy: 43.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1067.662415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.662415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.204640 (E_RNA) where: Base-Base interactions energy: -772.268 where: short stacking energy: -315.735 Base-Backbone interact. energy: -1.506 local terms energy: -334.430471 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -77.825 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 40.542 (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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1057.744768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.744768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.314702 (E_RNA) where: Base-Base interactions energy: -777.598 where: short stacking energy: -326.456 Base-Backbone interact. energy: -1.481 local terms energy: -320.235971 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: 41.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1432.640168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.640168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.474361 (E_RNA) where: Base-Base interactions energy: -1048.757 where: short stacking energy: -430.742 Base-Backbone interact. energy: -1.748 local terms energy: -435.969100 where: bonds (distance) C4'-P energy: -75.823 bonds (distance) P-C4' energy: -72.294 flat angles C4'-P-C4' energy: -93.781 flat angles P-C4'-P energy: -58.565 tors. eta vs tors. theta energy: -135.506 Dist. restrs. and SS energy: 53.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1424.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.470770 (E_RNA) where: Base-Base interactions energy: -1041.073 where: short stacking energy: -435.198 Base-Backbone interact. energy: -1.430 local terms energy: -434.967665 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -67.123 tors. eta vs tors. theta energy: -138.954 Dist. restrs. and SS energy: 52.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1361.206629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.206629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.643567 (E_RNA) where: Base-Base interactions energy: -1002.901 where: short stacking energy: -403.530 Base-Backbone interact. energy: 1.325 local terms energy: -410.067646 where: bonds (distance) C4'-P energy: -75.713 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -129.437 Dist. restrs. and SS energy: 50.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1335.085657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.085657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.232682 (E_RNA) where: Base-Base interactions energy: -980.101 where: short stacking energy: -419.999 Base-Backbone interact. energy: -1.756 local terms energy: -398.375598 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -71.725 flat angles C4'-P-C4' energy: -79.804 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -122.314 Dist. restrs. and SS energy: 45.147 (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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1292.925113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.925113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.069692 (E_RNA) where: Base-Base interactions energy: -955.305 where: short stacking energy: -394.013 Base-Backbone interact. energy: -0.653 local terms energy: -380.111902 where: bonds (distance) C4'-P energy: -69.022 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -117.104 Dist. restrs. and SS energy: 43.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1205.231750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.231750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.026934 (E_RNA) where: Base-Base interactions energy: -881.795 where: short stacking energy: -374.494 Base-Backbone interact. energy: -1.038 local terms energy: -365.193799 where: bonds (distance) C4'-P energy: -76.314 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -106.552 Dist. restrs. and SS energy: 42.795 (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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1203.570221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.570221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.445054 (E_RNA) where: Base-Base interactions energy: -886.827 where: short stacking energy: -364.994 Base-Backbone interact. energy: 2.144 local terms energy: -372.761760 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -68.805 flat angles C4'-P-C4' energy: -87.148 flat angles P-C4'-P energy: -50.274 tors. eta vs tors. theta energy: -101.390 Dist. restrs. and SS energy: 53.875 (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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1195.648076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.648076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.774035 (E_RNA) where: Base-Base interactions energy: -857.699 where: short stacking energy: -353.174 Base-Backbone interact. energy: 0.214 local terms energy: -391.288264 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -77.473 flat angles C4'-P-C4' energy: -84.605 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -112.174 Dist. restrs. and SS energy: 53.126 (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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1082.753823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.753823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.007811 (E_RNA) where: Base-Base interactions energy: -806.412 where: short stacking energy: -320.408 Base-Backbone interact. energy: -0.873 local terms energy: -321.723080 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -94.670 Dist. restrs. and SS energy: 46.254 (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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1082.705821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.705821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.863306 (E_RNA) where: Base-Base interactions energy: -777.317 where: short stacking energy: -316.373 Base-Backbone interact. energy: -0.697 local terms energy: -346.848636 where: bonds (distance) C4'-P energy: -70.037 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -79.811 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -98.724 Dist. restrs. and SS energy: 42.157 (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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1429.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.491804 (E_RNA) where: Base-Base interactions energy: -1048.962 where: short stacking energy: -431.577 Base-Backbone interact. energy: -1.956 local terms energy: -436.573680 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -84.137 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -135.363 Dist. restrs. and SS energy: 57.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1433.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.988696 (E_RNA) where: Base-Base interactions energy: -1060.121 where: short stacking energy: -431.976 Base-Backbone interact. energy: -0.789 local terms energy: -421.079428 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -81.787 flat angles C4'-P-C4' energy: -85.469 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -131.622 Dist. restrs. and SS energy: 48.167 (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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1359.433704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.433704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.988397 (E_RNA) where: Base-Base interactions energy: -991.524 where: short stacking energy: -402.050 Base-Backbone interact. energy: -0.989 local terms energy: -421.475537 where: bonds (distance) C4'-P energy: -77.670 bonds (distance) P-C4' energy: -75.282 flat angles C4'-P-C4' energy: -83.280 flat angles P-C4'-P energy: -58.784 tors. eta vs tors. theta energy: -126.460 Dist. restrs. and SS energy: 54.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1341.333508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.333508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.705168 (E_RNA) where: Base-Base interactions energy: -985.988 where: short stacking energy: -406.227 Base-Backbone interact. energy: -2.900 local terms energy: -399.817012 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -126.712 Dist. restrs. and SS energy: 47.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1301.677401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.677401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.016151 (E_RNA) where: Base-Base interactions energy: -948.333 where: short stacking energy: -375.378 Base-Backbone interact. energy: -0.300 local terms energy: -399.383125 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -81.440 flat angles C4'-P-C4' energy: -80.883 flat angles P-C4'-P energy: -57.002 tors. eta vs tors. theta energy: -113.613 Dist. restrs. and SS energy: 46.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1262.737621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.737621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.373410 (E_RNA) where: Base-Base interactions energy: -937.800 where: short stacking energy: -367.977 Base-Backbone interact. energy: -1.291 local terms energy: -369.282568 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -77.694 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -115.874 Dist. restrs. and SS energy: 45.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1219.220593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.220593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.827956 (E_RNA) where: Base-Base interactions energy: -898.679 where: short stacking energy: -356.608 Base-Backbone interact. energy: -0.336 local terms energy: -366.812841 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -112.054 Dist. restrs. and SS energy: 46.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1183.045323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.045323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.806014 (E_RNA) where: Base-Base interactions energy: -874.826 where: short stacking energy: -347.356 Base-Backbone interact. energy: -0.032 local terms energy: -352.947740 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -84.813 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -103.373 Dist. restrs. and SS energy: 44.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1117.275444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.275444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.467943 (E_RNA) where: Base-Base interactions energy: -823.244 where: short stacking energy: -341.179 Base-Backbone interact. energy: 3.745 local terms energy: -344.968795 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -85.322 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: 47.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1085.520921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.520921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.236680 (E_RNA) where: Base-Base interactions energy: -802.593 where: short stacking energy: -327.961 Base-Backbone interact. energy: -0.545 local terms energy: -332.098743 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: 49.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1424.360720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.360720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.261137 (E_RNA) where: Base-Base interactions energy: -1037.501 where: short stacking energy: -424.153 Base-Backbone interact. energy: -0.546 local terms energy: -440.213704 where: bonds (distance) C4'-P energy: -80.463 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -84.665 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -131.947 Dist. restrs. and SS energy: 53.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1433.789016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.789016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.747205 (E_RNA) where: Base-Base interactions energy: -1077.085 where: short stacking energy: -428.038 Base-Backbone interact. energy: -3.080 local terms energy: -406.582116 where: bonds (distance) C4'-P energy: -72.704 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -137.571 Dist. restrs. and SS energy: 52.958 (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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1361.121293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.121293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.891586 (E_RNA) where: Base-Base interactions energy: -1007.837 where: short stacking energy: -402.050 Base-Backbone interact. energy: 1.471 local terms energy: -403.526236 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -131.950 Dist. restrs. and SS energy: 48.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1343.799411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.799411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.606834 (E_RNA) where: Base-Base interactions energy: -990.224 where: short stacking energy: -391.382 Base-Backbone interact. energy: 0.001 local terms energy: -406.384263 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -59.783 tors. eta vs tors. theta energy: -123.356 Dist. restrs. and SS energy: 52.807 (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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1297.858377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.858377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.370448 (E_RNA) where: Base-Base interactions energy: -957.088 where: short stacking energy: -380.532 Base-Backbone interact. energy: -0.738 local terms energy: -387.544588 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -70.765 flat angles C4'-P-C4' energy: -87.457 flat angles P-C4'-P energy: -61.903 tors. eta vs tors. theta energy: -113.345 Dist. restrs. and SS energy: 47.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1235.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.809625 (E_RNA) where: Base-Base interactions energy: -896.377 where: short stacking energy: -369.982 Base-Backbone interact. energy: 1.097 local terms energy: -380.530176 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -83.160 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -115.538 Dist. restrs. and SS energy: 39.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1201.734697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.734697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.609492 (E_RNA) where: Base-Base interactions energy: -858.873 where: short stacking energy: -343.455 Base-Backbone interact. energy: -2.627 local terms energy: -382.109331 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -77.841 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -109.202 Dist. restrs. and SS energy: 41.875 (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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1150.937268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.937268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.044150 (E_RNA) where: Base-Base interactions energy: -860.853 where: short stacking energy: -353.293 Base-Backbone interact. energy: 2.031 local terms energy: -338.221794 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -80.087 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -103.366 Dist. restrs. and SS energy: 46.107 (S_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: 340 Temperature: 1.300000 Total energy: -1124.774930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.774930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.583593 (E_RNA) where: Base-Base interactions energy: -827.317 where: short stacking energy: -326.185 Base-Backbone interact. energy: -0.813 local terms energy: -335.452927 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -99.101 Dist. restrs. and SS energy: 38.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1078.145158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.145158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.585231 (E_RNA) where: Base-Base interactions energy: -794.734 where: short stacking energy: -329.454 Base-Backbone interact. energy: -0.790 local terms energy: -320.061873 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -103.505 Dist. restrs. and SS energy: 37.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1426.871193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.871193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.345149 (E_RNA) where: Base-Base interactions energy: -1030.431 where: short stacking energy: -423.868 Base-Backbone interact. energy: -1.060 local terms energy: -446.853652 where: bonds (distance) C4'-P energy: -81.548 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -68.114 tors. eta vs tors. theta energy: -130.438 Dist. restrs. and SS energy: 51.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1403.639401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.639401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.556963 (E_RNA) where: Base-Base interactions energy: -1010.002 where: short stacking energy: -414.153 Base-Backbone interact. energy: -4.891 local terms energy: -435.663450 where: bonds (distance) C4'-P energy: -79.620 bonds (distance) P-C4' energy: -73.963 flat angles C4'-P-C4' energy: -84.522 flat angles P-C4'-P energy: -65.804 tors. eta vs tors. theta energy: -131.754 Dist. restrs. and SS energy: 46.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1392.079630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.079630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.394758 (E_RNA) where: Base-Base interactions energy: -1024.425 where: short stacking energy: -415.538 Base-Backbone interact. energy: -3.791 local terms energy: -415.179198 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -61.397 tors. eta vs tors. theta energy: -135.180 Dist. restrs. and SS energy: 51.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1343.454483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.454483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.542766 (E_RNA) where: Base-Base interactions energy: -992.065 where: short stacking energy: -401.497 Base-Backbone interact. energy: -1.336 local terms energy: -399.140876 where: bonds (distance) C4'-P energy: -79.381 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -63.541 tors. eta vs tors. theta energy: -124.151 Dist. restrs. and SS energy: 49.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1293.241448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.241448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.709834 (E_RNA) where: Base-Base interactions energy: -941.403 where: short stacking energy: -386.930 Base-Backbone interact. energy: -2.627 local terms energy: -401.680227 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -84.575 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -123.972 Dist. restrs. and SS energy: 52.468 (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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1207.363492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.363492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.434743 (E_RNA) where: Base-Base interactions energy: -876.267 where: short stacking energy: -366.792 Base-Backbone interact. energy: -1.155 local terms energy: -380.012707 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -79.904 flat angles P-C4'-P energy: -59.317 tors. eta vs tors. theta energy: -103.698 Dist. restrs. and SS energy: 50.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1243.254694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.254694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.707376 (E_RNA) where: Base-Base interactions energy: -916.562 where: short stacking energy: -351.413 Base-Backbone interact. energy: -2.034 local terms energy: -364.111721 where: bonds (distance) C4'-P energy: -62.922 bonds (distance) P-C4' energy: -67.091 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -114.870 Dist. restrs. and SS energy: 39.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1157.653250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.653250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.148058 (E_RNA) where: Base-Base interactions energy: -815.056 where: short stacking energy: -332.958 Base-Backbone interact. energy: -0.899 local terms energy: -373.193066 where: bonds (distance) C4'-P energy: -71.351 bonds (distance) P-C4' energy: -76.830 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -105.371 Dist. restrs. and SS energy: 31.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1143.918781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.918781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.084324 (E_RNA) where: Base-Base interactions energy: -850.601 where: short stacking energy: -346.368 Base-Backbone interact. energy: -2.083 local terms energy: -340.400230 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -76.329 flat angles P-C4'-P energy: -55.605 tors. eta vs tors. theta energy: -102.797 Dist. restrs. and SS energy: 49.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1084.244149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.244149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.559768 (E_RNA) where: Base-Base interactions energy: -809.079 where: short stacking energy: -324.100 Base-Backbone interact. energy: 4.843 local terms energy: -332.324462 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -94.954 Dist. restrs. and SS energy: 52.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1435.529906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.529906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.006179 (E_RNA) where: Base-Base interactions energy: -1033.235 where: short stacking energy: -429.816 Base-Backbone interact. energy: -1.207 local terms energy: -455.563492 where: bonds (distance) C4'-P energy: -92.235 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -86.588 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -135.756 Dist. restrs. and SS energy: 54.476 (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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1411.262556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.262556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.626365 (E_RNA) where: Base-Base interactions energy: -1018.531 where: short stacking energy: -414.431 Base-Backbone interact. energy: -2.040 local terms energy: -432.055699 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -75.720 flat angles C4'-P-C4' energy: -95.946 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -128.204 Dist. restrs. and SS energy: 41.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1377.603925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.603925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.457123 (E_RNA) where: Base-Base interactions energy: -1013.698 where: short stacking energy: -400.974 Base-Backbone interact. energy: -0.176 local terms energy: -410.582912 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -86.041 flat angles P-C4'-P energy: -64.294 tors. eta vs tors. theta energy: -131.210 Dist. restrs. and SS energy: 46.853 (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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1313.166245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.166245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.415287 (E_RNA) where: Base-Base interactions energy: -982.094 where: short stacking energy: -399.069 Base-Backbone interact. energy: 3.700 local terms energy: -388.021246 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -69.105 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -118.293 Dist. restrs. and SS energy: 53.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1305.117480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.117480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.203013 (E_RNA) where: Base-Base interactions energy: -953.397 where: short stacking energy: -404.402 Base-Backbone interact. energy: -1.151 local terms energy: -405.654233 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -83.490 flat angles P-C4'-P energy: -57.050 tors. eta vs tors. theta energy: -121.301 Dist. restrs. and SS energy: 55.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1219.512967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.512967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.500986 (E_RNA) where: Base-Base interactions energy: -877.862 where: short stacking energy: -368.145 Base-Backbone interact. energy: -1.659 local terms energy: -374.979940 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -60.106 tors. eta vs tors. theta energy: -117.966 Dist. restrs. and SS energy: 34.988 (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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1240.117755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.117755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.972778 (E_RNA) where: Base-Base interactions energy: -908.808 where: short stacking energy: -366.679 Base-Backbone interact. energy: -0.940 local terms energy: -378.224612 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -125.960 Dist. restrs. and SS energy: 47.855 (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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1115.966161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.966161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.429837 (E_RNA) where: Base-Base interactions energy: -803.156 where: short stacking energy: -335.705 Base-Backbone interact. energy: -2.019 local terms energy: -343.254352 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -106.438 Dist. restrs. and SS energy: 32.464 (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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1072.490400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.490400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.856740 (E_RNA) where: Base-Base interactions energy: -777.747 where: short stacking energy: -331.307 Base-Backbone interact. energy: 2.191 local terms energy: -333.300716 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -98.047 Dist. restrs. and SS energy: 36.366 (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: 342 Temperature: 1.350000 Total energy: -1063.726015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.726015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.525585 (E_RNA) where: Base-Base interactions energy: -794.162 where: short stacking energy: -317.066 Base-Backbone interact. energy: -0.221 local terms energy: -314.142471 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: 44.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1413.420737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.420737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.189302 (E_RNA) where: Base-Base interactions energy: -1017.389 where: short stacking energy: -427.600 Base-Backbone interact. energy: -0.548 local terms energy: -448.252355 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -84.751 flat angles C4'-P-C4' energy: -92.627 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -137.008 Dist. restrs. and SS energy: 52.769 (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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1398.165324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.165324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.093259 (E_RNA) where: Base-Base interactions energy: -1003.152 where: short stacking energy: -393.646 Base-Backbone interact. energy: -2.159 local terms energy: -436.781695 where: bonds (distance) C4'-P energy: -82.414 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -89.891 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -117.381 Dist. restrs. and SS energy: 43.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1379.298160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.298160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.457095 (E_RNA) where: Base-Base interactions energy: -1020.182 where: short stacking energy: -402.981 Base-Backbone interact. energy: -0.523 local terms energy: -406.751974 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -86.690 flat angles P-C4'-P energy: -62.260 tors. eta vs tors. theta energy: -129.209 Dist. restrs. and SS energy: 48.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1350.028517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.028517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.826376 (E_RNA) where: Base-Base interactions energy: -1005.150 where: short stacking energy: -394.759 Base-Backbone interact. energy: -3.390 local terms energy: -395.285885 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -79.399 flat angles C4'-P-C4' energy: -76.255 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -120.435 Dist. restrs. and SS energy: 53.798 (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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1277.575841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.575841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.337521 (E_RNA) where: Base-Base interactions energy: -949.688 where: short stacking energy: -375.836 Base-Backbone interact. energy: -0.681 local terms energy: -373.968665 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -82.626 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -113.552 Dist. restrs. and SS energy: 46.762 (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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1272.654180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.654180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.906369 (E_RNA) where: Base-Base interactions energy: -947.132 where: short stacking energy: -385.733 Base-Backbone interact. energy: 1.210 local terms energy: -374.984044 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -77.634 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -114.268 Dist. restrs. and SS energy: 48.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1184.998897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.998897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.251252 (E_RNA) where: Base-Base interactions energy: -868.171 where: short stacking energy: -346.397 Base-Backbone interact. energy: -1.907 local terms energy: -347.173184 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -73.432 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -106.322 Dist. restrs. and SS energy: 32.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1119.001739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.001739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.743792 (E_RNA) where: Base-Base interactions energy: -833.363 where: short stacking energy: -335.521 Base-Backbone interact. energy: -1.455 local terms energy: -324.925330 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -94.623 Dist. restrs. and SS energy: 40.742 (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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1095.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.782034 (E_RNA) where: Base-Base interactions energy: -790.215 where: short stacking energy: -326.877 Base-Backbone interact. energy: -1.551 local terms energy: -332.016621 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -112.079 Dist. restrs. and SS energy: 28.548 (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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1065.532940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.532940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.312787 (E_RNA) where: Base-Base interactions energy: -801.676 where: short stacking energy: -321.271 Base-Backbone interact. energy: -0.117 local terms energy: -311.519295 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -99.720 Dist. restrs. and SS energy: 47.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1437.582629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.582629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.596355 (E_RNA) where: Base-Base interactions energy: -1029.202 where: short stacking energy: -415.151 Base-Backbone interact. energy: -2.290 local terms energy: -449.104328 where: bonds (distance) C4'-P energy: -79.842 bonds (distance) P-C4' energy: -87.145 flat angles C4'-P-C4' energy: -91.628 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -126.856 Dist. restrs. and SS energy: 43.014 (S_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: 344 Temperature: 0.950000 Total energy: -1388.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.585486 (E_RNA) where: Base-Base interactions energy: -1018.891 where: short stacking energy: -424.049 Base-Backbone interact. energy: -1.665 local terms energy: -422.029613 where: bonds (distance) C4'-P energy: -77.265 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -91.942 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -129.441 Dist. restrs. and SS energy: 53.817 (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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1372.400119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.400119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.146357 (E_RNA) where: Base-Base interactions energy: -1014.415 where: short stacking energy: -419.711 Base-Backbone interact. energy: 2.046 local terms energy: -408.777637 where: bonds (distance) C4'-P energy: -83.476 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -84.062 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -130.345 Dist. restrs. and SS energy: 48.746 (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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1346.942565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.942565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.502541 (E_RNA) where: Base-Base interactions energy: -976.208 where: short stacking energy: -401.169 Base-Backbone interact. energy: -1.052 local terms energy: -420.241897 where: bonds (distance) C4'-P energy: -71.803 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -87.005 flat angles P-C4'-P energy: -63.440 tors. eta vs tors. theta energy: -126.331 Dist. restrs. and SS energy: 50.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1289.402647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.402647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.649848 (E_RNA) where: Base-Base interactions energy: -943.287 where: short stacking energy: -407.627 Base-Backbone interact. energy: -2.517 local terms energy: -393.845025 where: bonds (distance) C4'-P energy: -75.738 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -87.451 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -124.585 Dist. restrs. and SS energy: 50.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1263.610089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.610089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.560528 (E_RNA) where: Base-Base interactions energy: -929.394 where: short stacking energy: -376.944 Base-Backbone interact. energy: -2.038 local terms energy: -384.128961 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -68.575 flat angles C4'-P-C4' energy: -84.275 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -119.488 Dist. restrs. and SS energy: 51.950 (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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1194.825155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.942415 (E_RNA) where: Base-Base interactions energy: -876.009 where: short stacking energy: -363.890 Base-Backbone interact. energy: -1.991 local terms energy: -354.942981 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -117.784 Dist. restrs. and SS energy: 38.117 (S_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: 344 Temperature: 1.250000 Total energy: -1146.071821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.071821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.036316 (E_RNA) where: Base-Base interactions energy: -859.068 where: short stacking energy: -341.316 Base-Backbone interact. energy: -0.144 local terms energy: -328.823619 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -98.028 Dist. restrs. and SS energy: 41.964 (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: 344 Temperature: 1.300000 Total energy: -1059.952580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.952580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.079951 (E_RNA) where: Base-Base interactions energy: -756.182 where: short stacking energy: -302.546 Base-Backbone interact. energy: -0.772 local terms energy: -340.125570 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -72.830 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: 37.127 (S_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: 344 Temperature: 1.350000 Total energy: -1093.403149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.403149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.176338 (E_RNA) where: Base-Base interactions energy: -791.760 where: short stacking energy: -342.394 Base-Backbone interact. energy: -0.511 local terms energy: -340.905500 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -105.030 Dist. restrs. and SS energy: 39.773 (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: 345 Temperature: 0.900000 Total energy: -1410.931458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.931458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.589115 (E_RNA) where: Base-Base interactions energy: -1025.405 where: short stacking energy: -435.829 Base-Backbone interact. energy: -1.644 local terms energy: -432.539740 where: bonds (distance) C4'-P energy: -75.866 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -84.176 flat angles P-C4'-P energy: -66.223 tors. eta vs tors. theta energy: -139.206 Dist. restrs. and SS energy: 48.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1399.632205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.632205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.678454 (E_RNA) where: Base-Base interactions energy: -1034.467 where: short stacking energy: -421.752 Base-Backbone interact. energy: -2.944 local terms energy: -413.267830 where: bonds (distance) C4'-P energy: -68.235 bonds (distance) P-C4' energy: -79.733 flat angles C4'-P-C4' energy: -82.774 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -123.667 Dist. restrs. and SS energy: 51.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1362.947213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.947213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.351675 (E_RNA) where: Base-Base interactions energy: -994.871 where: short stacking energy: -411.693 Base-Backbone interact. energy: -0.882 local terms energy: -420.598328 where: bonds (distance) C4'-P energy: -81.828 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -84.528 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -127.964 Dist. restrs. and SS energy: 53.404 (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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1371.585671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.585671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.294902 (E_RNA) where: Base-Base interactions energy: -995.765 where: short stacking energy: -418.600 Base-Backbone interact. energy: -2.657 local terms energy: -424.872847 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -76.843 flat angles C4'-P-C4' energy: -87.123 flat angles P-C4'-P energy: -68.385 tors. eta vs tors. theta energy: -129.766 Dist. restrs. and SS energy: 51.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1282.852898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.852898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.849970 (E_RNA) where: Base-Base interactions energy: -958.985 where: short stacking energy: -377.178 Base-Backbone interact. energy: -2.271 local terms energy: -377.593762 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -125.066 Dist. restrs. and SS energy: 55.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1274.445881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.445881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.204825 (E_RNA) where: Base-Base interactions energy: -928.305 where: short stacking energy: -383.072 Base-Backbone interact. energy: -1.277 local terms energy: -397.622950 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -57.276 tors. eta vs tors. theta energy: -121.248 Dist. restrs. and SS energy: 52.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1191.379011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.379011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.207083 (E_RNA) where: Base-Base interactions energy: -889.419 where: short stacking energy: -366.839 Base-Backbone interact. energy: 0.875 local terms energy: -348.663552 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -69.770 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -114.715 Dist. restrs. and SS energy: 45.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1145.157973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.157973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.539824 (E_RNA) where: Base-Base interactions energy: -824.044 where: short stacking energy: -341.463 Base-Backbone interact. energy: 0.973 local terms energy: -359.468425 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -100.240 Dist. restrs. and SS energy: 37.382 (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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1095.470135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.470135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.590568 (E_RNA) where: Base-Base interactions energy: -813.990 where: short stacking energy: -336.020 Base-Backbone interact. energy: -0.752 local terms energy: -327.848841 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -98.170 Dist. restrs. and SS energy: 47.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1036.631286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.631286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.650522 (E_RNA) where: Base-Base interactions energy: -752.574 where: short stacking energy: -307.651 Base-Backbone interact. energy: -2.093 local terms energy: -324.984049 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: 43.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1426.489681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.489681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.671456 (E_RNA) where: Base-Base interactions energy: -1029.904 where: short stacking energy: -426.421 Base-Backbone interact. energy: -1.484 local terms energy: -442.282506 where: bonds (distance) C4'-P energy: -75.594 bonds (distance) P-C4' energy: -79.908 flat angles C4'-P-C4' energy: -88.040 flat angles P-C4'-P energy: -63.118 tors. eta vs tors. theta energy: -135.622 Dist. restrs. and SS energy: 47.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1392.067675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.067675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.410664 (E_RNA) where: Base-Base interactions energy: -1012.570 where: short stacking energy: -408.747 Base-Backbone interact. energy: -0.018 local terms energy: -425.822204 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -133.260 Dist. restrs. and SS energy: 46.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1394.290646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.290646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.192439 (E_RNA) where: Base-Base interactions energy: -1012.974 where: short stacking energy: -410.836 Base-Backbone interact. energy: 0.032 local terms energy: -435.251264 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -79.381 flat angles C4'-P-C4' energy: -95.121 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -126.618 Dist. restrs. and SS energy: 53.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1350.987064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.987064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.361634 (E_RNA) where: Base-Base interactions energy: -994.475 where: short stacking energy: -396.857 Base-Backbone interact. energy: -0.700 local terms energy: -407.186544 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -86.366 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -124.917 Dist. restrs. and SS energy: 51.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1289.979049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.979049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.638359 (E_RNA) where: Base-Base interactions energy: -964.485 where: short stacking energy: -389.602 Base-Backbone interact. energy: -1.021 local terms energy: -377.132866 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -65.679 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -120.325 Dist. restrs. and SS energy: 52.659 (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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1289.406594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.406594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.357727 (E_RNA) where: Base-Base interactions energy: -939.986 where: short stacking energy: -377.871 Base-Backbone interact. energy: 1.094 local terms energy: -399.465477 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -88.619 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -124.643 Dist. restrs. and SS energy: 48.951 (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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1216.182412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.182412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.865934 (E_RNA) where: Base-Base interactions energy: -888.353 where: short stacking energy: -367.175 Base-Backbone interact. energy: -1.506 local terms energy: -371.006460 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -74.765 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 44.684 (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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1147.809490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.809490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.624825 (E_RNA) where: Base-Base interactions energy: -839.544 where: short stacking energy: -325.841 Base-Backbone interact. energy: 2.896 local terms energy: -349.976426 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -75.820 flat angles C4'-P-C4' energy: -75.501 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -97.254 Dist. restrs. and SS energy: 38.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1118.314902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.917773 (E_RNA) where: Base-Base interactions energy: -824.980 where: short stacking energy: -327.317 Base-Backbone interact. energy: -0.827 local terms energy: -331.110654 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -105.636 Dist. restrs. and SS energy: 38.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1086.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.975675 (E_RNA) where: Base-Base interactions energy: -792.840 where: short stacking energy: -350.793 Base-Backbone interact. energy: -1.472 local terms energy: -332.663872 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -105.309 Dist. restrs. and SS energy: 40.328 (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: 347 Temperature: 0.900000 Total energy: -1410.259076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.259076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.722665 (E_RNA) where: Base-Base interactions energy: -1025.202 where: short stacking energy: -424.413 Base-Backbone interact. energy: -3.959 local terms energy: -424.561693 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -63.556 tors. eta vs tors. theta energy: -128.194 Dist. restrs. and SS energy: 43.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1385.683633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.683633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.964856 (E_RNA) where: Base-Base interactions energy: -1019.632 where: short stacking energy: -410.298 Base-Backbone interact. energy: -1.404 local terms energy: -412.929375 where: bonds (distance) C4'-P energy: -73.873 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -83.512 flat angles P-C4'-P energy: -57.183 tors. eta vs tors. theta energy: -126.043 Dist. restrs. and SS energy: 48.281 (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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1386.695809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.155211 (E_RNA) where: Base-Base interactions energy: -1026.910 where: short stacking energy: -421.063 Base-Backbone interact. energy: 0.036 local terms energy: -414.280414 where: bonds (distance) C4'-P energy: -76.718 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -83.232 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -133.668 Dist. restrs. and SS energy: 54.459 (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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1324.597236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.597236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.770513 (E_RNA) where: Base-Base interactions energy: -977.443 where: short stacking energy: -405.717 Base-Backbone interact. energy: -1.357 local terms energy: -398.970485 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -55.638 tors. eta vs tors. theta energy: -126.333 Dist. restrs. and SS energy: 53.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1328.617407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.617407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.329944 (E_RNA) where: Base-Base interactions energy: -979.508 where: short stacking energy: -400.829 Base-Backbone interact. energy: -2.612 local terms energy: -397.210342 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -71.244 flat angles C4'-P-C4' energy: -80.662 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -121.310 Dist. restrs. and SS energy: 50.713 (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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1283.153356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.153356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.305906 (E_RNA) where: Base-Base interactions energy: -943.921 where: short stacking energy: -385.998 Base-Backbone interact. energy: -2.676 local terms energy: -385.708371 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -73.487 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -120.126 Dist. restrs. and SS energy: 49.153 (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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1225.598772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.598772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.530661 (E_RNA) where: Base-Base interactions energy: -907.525 where: short stacking energy: -368.140 Base-Backbone interact. energy: -0.653 local terms energy: -372.352662 where: bonds (distance) C4'-P energy: -65.322 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -76.322 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 54.932 (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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1165.659633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.659633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.156031 (E_RNA) where: Base-Base interactions energy: -854.950 where: short stacking energy: -341.342 Base-Backbone interact. energy: -1.761 local terms energy: -348.445096 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -66.882 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -107.195 Dist. restrs. and SS energy: 39.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1133.402284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.402284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.706044 (E_RNA) where: Base-Base interactions energy: -840.699 where: short stacking energy: -346.315 Base-Backbone interact. energy: -2.714 local terms energy: -337.293687 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -71.922 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -112.419 Dist. restrs. and SS energy: 47.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1011.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.853885 (E_RNA) where: Base-Base interactions energy: -737.236 where: short stacking energy: -288.786 Base-Backbone interact. energy: 0.253 local terms energy: -310.870514 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -73.062 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -90.775 Dist. restrs. and SS energy: 35.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1419.849864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.640302 (E_RNA) where: Base-Base interactions energy: -1025.709 where: short stacking energy: -416.200 Base-Backbone interact. energy: -1.712 local terms energy: -435.219915 where: bonds (distance) C4'-P energy: -81.100 bonds (distance) P-C4' energy: -78.989 flat angles C4'-P-C4' energy: -83.499 flat angles P-C4'-P energy: -62.173 tors. eta vs tors. theta energy: -129.459 Dist. restrs. and SS energy: 42.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1392.404666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.404666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.921663 (E_RNA) where: Base-Base interactions energy: -1024.696 where: short stacking energy: -410.160 Base-Backbone interact. energy: -1.515 local terms energy: -423.710198 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -76.275 flat angles C4'-P-C4' energy: -82.871 flat angles P-C4'-P energy: -62.554 tors. eta vs tors. theta energy: -130.615 Dist. restrs. and SS energy: 57.517 (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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1388.046966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.046966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.429500 (E_RNA) where: Base-Base interactions energy: -1010.505 where: short stacking energy: -407.166 Base-Backbone interact. energy: -1.767 local terms energy: -425.157257 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -76.799 flat angles C4'-P-C4' energy: -84.648 flat angles P-C4'-P energy: -61.575 tors. eta vs tors. theta energy: -128.430 Dist. restrs. and SS energy: 49.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1331.924072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.924072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.976967 (E_RNA) where: Base-Base interactions energy: -989.421 where: short stacking energy: -411.035 Base-Backbone interact. energy: -3.060 local terms energy: -392.495549 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -125.627 Dist. restrs. and SS energy: 53.053 (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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1300.933289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.933289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.410117 (E_RNA) where: Base-Base interactions energy: -956.971 where: short stacking energy: -384.209 Base-Backbone interact. energy: -1.815 local terms energy: -382.624635 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -121.956 Dist. restrs. and SS energy: 40.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1308.777052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.777052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.573302 (E_RNA) where: Base-Base interactions energy: -981.955 where: short stacking energy: -401.707 Base-Backbone interact. energy: -1.297 local terms energy: -377.320431 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -128.653 Dist. restrs. and SS energy: 51.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1225.693023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.693023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.235067 (E_RNA) where: Base-Base interactions energy: -892.462 where: short stacking energy: -374.520 Base-Backbone interact. energy: 0.055 local terms energy: -378.828116 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -82.320 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -120.095 Dist. restrs. and SS energy: 45.542 (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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1187.423662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.423662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.549260 (E_RNA) where: Base-Base interactions energy: -886.915 where: short stacking energy: -372.543 Base-Backbone interact. energy: 3.527 local terms energy: -357.161485 where: bonds (distance) C4'-P energy: -63.819 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -77.959 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -116.397 Dist. restrs. and SS energy: 53.126 (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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1134.110886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.110886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.630974 (E_RNA) where: Base-Base interactions energy: -855.250 where: short stacking energy: -352.014 Base-Backbone interact. energy: -1.344 local terms energy: -326.037066 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -109.944 Dist. restrs. and SS energy: 48.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1013.619279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.619279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.656000 (E_RNA) where: Base-Base interactions energy: -721.839 where: short stacking energy: -320.094 Base-Backbone interact. energy: -1.249 local terms energy: -322.568007 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -92.180 Dist. restrs. and SS energy: 32.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1439.486098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.486098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.566820 (E_RNA) where: Base-Base interactions energy: -1037.268 where: short stacking energy: -427.619 Base-Backbone interact. energy: -1.409 local terms energy: -441.890388 where: bonds (distance) C4'-P energy: -84.002 bonds (distance) P-C4' energy: -70.141 flat angles C4'-P-C4' energy: -85.695 flat angles P-C4'-P energy: -63.776 tors. eta vs tors. theta energy: -138.277 Dist. restrs. and SS energy: 41.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1396.030879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.030879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.000351 (E_RNA) where: Base-Base interactions energy: -1033.132 where: short stacking energy: -405.584 Base-Backbone interact. energy: -1.917 local terms energy: -415.951141 where: bonds (distance) C4'-P energy: -78.146 bonds (distance) P-C4' energy: -68.789 flat angles C4'-P-C4' energy: -84.801 flat angles P-C4'-P energy: -64.317 tors. eta vs tors. theta energy: -119.899 Dist. restrs. and SS energy: 54.969 (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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1376.260382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.260382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.066462 (E_RNA) where: Base-Base interactions energy: -994.619 where: short stacking energy: -407.033 Base-Backbone interact. energy: -2.436 local terms energy: -430.011182 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -85.232 flat angles C4'-P-C4' energy: -91.035 flat angles P-C4'-P energy: -57.858 tors. eta vs tors. theta energy: -129.078 Dist. restrs. and SS energy: 50.806 (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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1336.938510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.114210 (E_RNA) where: Base-Base interactions energy: -959.466 where: short stacking energy: -399.999 Base-Backbone interact. energy: -2.528 local terms energy: -423.120530 where: bonds (distance) C4'-P energy: -83.883 bonds (distance) P-C4' energy: -73.865 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -121.948 Dist. restrs. and SS energy: 48.176 (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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1321.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.300417 (E_RNA) where: Base-Base interactions energy: -966.396 where: short stacking energy: -398.524 Base-Backbone interact. energy: -2.726 local terms energy: -393.178475 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -133.221 Dist. restrs. and SS energy: 40.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1300.870432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.870432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.626732 (E_RNA) where: Base-Base interactions energy: -949.316 where: short stacking energy: -394.997 Base-Backbone interact. energy: -0.867 local terms energy: -402.443185 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -88.724 flat angles P-C4'-P energy: -62.247 tors. eta vs tors. theta energy: -121.166 Dist. restrs. and SS energy: 51.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1215.156660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.156660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.574845 (E_RNA) where: Base-Base interactions energy: -873.184 where: short stacking energy: -361.697 Base-Backbone interact. energy: -0.996 local terms energy: -375.394729 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -86.001 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -117.558 Dist. restrs. and SS energy: 34.418 (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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1163.914027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.914027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.613375 (E_RNA) where: Base-Base interactions energy: -863.008 where: short stacking energy: -350.922 Base-Backbone interact. energy: 1.306 local terms energy: -342.910468 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -104.711 Dist. restrs. and SS energy: 40.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1117.202144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.202144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.885656 (E_RNA) where: Base-Base interactions energy: -813.512 where: short stacking energy: -320.248 Base-Backbone interact. energy: -0.282 local terms energy: -348.091636 where: bonds (distance) C4'-P energy: -66.437 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -102.686 Dist. restrs. and SS energy: 44.684 (S_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: 349 Temperature: 1.350000 Total energy: -1011.822590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.822590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.862597 (E_RNA) where: Base-Base interactions energy: -737.838 where: short stacking energy: -295.890 Base-Backbone interact. energy: 0.609 local terms energy: -313.633880 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -75.330 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -86.563 Dist. restrs. and SS energy: 39.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1427.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.826313 (E_RNA) where: Base-Base interactions energy: -1049.160 where: short stacking energy: -429.980 Base-Backbone interact. energy: -2.454 local terms energy: -425.212805 where: bonds (distance) C4'-P energy: -82.209 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -84.404 flat angles P-C4'-P energy: -62.377 tors. eta vs tors. theta energy: -127.949 Dist. restrs. and SS energy: 48.949 (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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1397.357899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.357899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.661405 (E_RNA) where: Base-Base interactions energy: -1035.833 where: short stacking energy: -393.816 Base-Backbone interact. energy: -1.454 local terms energy: -412.373950 where: bonds (distance) C4'-P energy: -75.025 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -113.996 Dist. restrs. and SS energy: 52.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1369.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.484014 (E_RNA) where: Base-Base interactions energy: -992.171 where: short stacking energy: -399.242 Base-Backbone interact. energy: -1.011 local terms energy: -423.301175 where: bonds (distance) C4'-P energy: -73.979 bonds (distance) P-C4' energy: -72.817 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -63.350 tors. eta vs tors. theta energy: -122.972 Dist. restrs. and SS energy: 47.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1350.916840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.916840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.933551 (E_RNA) where: Base-Base interactions energy: -969.448 where: short stacking energy: -396.523 Base-Backbone interact. energy: -0.904 local terms energy: -430.581515 where: bonds (distance) C4'-P energy: -78.020 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -84.545 flat angles P-C4'-P energy: -62.153 tors. eta vs tors. theta energy: -128.711 Dist. restrs. and SS energy: 50.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1289.653978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.653978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.614819 (E_RNA) where: Base-Base interactions energy: -942.630 where: short stacking energy: -376.464 Base-Backbone interact. energy: -2.474 local terms energy: -396.510675 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -85.220 flat angles P-C4'-P energy: -57.647 tors. eta vs tors. theta energy: -114.916 Dist. restrs. and SS energy: 51.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1276.405254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.405254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.942554 (E_RNA) where: Base-Base interactions energy: -932.430 where: short stacking energy: -377.087 Base-Backbone interact. energy: -0.832 local terms energy: -387.679740 where: bonds (distance) C4'-P energy: -81.550 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -113.895 Dist. restrs. and SS energy: 44.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1208.752975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.752975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.994607 (E_RNA) where: Base-Base interactions energy: -890.705 where: short stacking energy: -349.936 Base-Backbone interact. energy: 1.007 local terms energy: -361.296416 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -74.893 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -119.581 Dist. restrs. and SS energy: 42.242 (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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1174.398403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.398403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.684395 (E_RNA) where: Base-Base interactions energy: -847.523 where: short stacking energy: -344.955 Base-Backbone interact. energy: -1.191 local terms energy: -369.970938 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -83.420 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -103.264 Dist. restrs. and SS energy: 44.286 (S_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: 350 Temperature: 1.300000 Total energy: -1064.484026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.484026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.852405 (E_RNA) where: Base-Base interactions energy: -745.615 where: short stacking energy: -307.431 Base-Backbone interact. energy: 1.586 local terms energy: -351.823852 where: bonds (distance) C4'-P energy: -72.346 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -91.150 Dist. restrs. and SS energy: 31.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1064.510088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.510088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.152026 (E_RNA) where: Base-Base interactions energy: -787.405 where: short stacking energy: -312.087 Base-Backbone interact. energy: -0.354 local terms energy: -332.393047 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -101.203 Dist. restrs. and SS energy: 55.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1420.700709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.700709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.215057 (E_RNA) where: Base-Base interactions energy: -1035.476 where: short stacking energy: -430.772 Base-Backbone interact. energy: -1.934 local terms energy: -427.805141 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -73.318 flat angles C4'-P-C4' energy: -89.005 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -134.151 Dist. restrs. and SS energy: 44.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1399.522653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.522653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.890567 (E_RNA) where: Base-Base interactions energy: -1013.829 where: short stacking energy: -421.045 Base-Backbone interact. energy: -2.752 local terms energy: -430.310002 where: bonds (distance) C4'-P energy: -76.621 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -86.684 flat angles P-C4'-P energy: -63.173 tors. eta vs tors. theta energy: -132.626 Dist. restrs. and SS energy: 47.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1400.903678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.903678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.729812 (E_RNA) where: Base-Base interactions energy: -1043.705 where: short stacking energy: -415.682 Base-Backbone interact. energy: -0.312 local terms energy: -412.712839 where: bonds (distance) C4'-P energy: -75.517 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -84.830 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -129.545 Dist. restrs. and SS energy: 55.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1344.313179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.313179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.972738 (E_RNA) where: Base-Base interactions energy: -984.063 where: short stacking energy: -399.926 Base-Backbone interact. energy: -3.707 local terms energy: -404.203600 where: bonds (distance) C4'-P energy: -73.202 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -80.342 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -130.840 Dist. restrs. and SS energy: 47.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1292.604354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.604354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.915121 (E_RNA) where: Base-Base interactions energy: -947.246 where: short stacking energy: -377.320 Base-Backbone interact. energy: -2.087 local terms energy: -395.581679 where: bonds (distance) C4'-P energy: -63.580 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -77.327 flat angles P-C4'-P energy: -60.513 tors. eta vs tors. theta energy: -123.458 Dist. restrs. and SS energy: 52.311 (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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1262.130679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.130679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.097993 (E_RNA) where: Base-Base interactions energy: -929.545 where: short stacking energy: -399.832 Base-Backbone interact. energy: -2.342 local terms energy: -380.211408 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -79.924 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -119.749 Dist. restrs. and SS energy: 49.967 (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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1236.356499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.356499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.610388 (E_RNA) where: Base-Base interactions energy: -898.188 where: short stacking energy: -375.777 Base-Backbone interact. energy: -0.756 local terms energy: -386.666459 where: bonds (distance) C4'-P energy: -67.986 bonds (distance) P-C4' energy: -70.539 flat angles C4'-P-C4' energy: -79.350 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -118.268 Dist. restrs. and SS energy: 49.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1166.436178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.436178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.733950 (E_RNA) where: Base-Base interactions energy: -853.317 where: short stacking energy: -346.062 Base-Backbone interact. energy: -0.503 local terms energy: -357.913989 where: bonds (distance) C4'-P energy: -71.387 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -109.965 Dist. restrs. and SS energy: 45.298 (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: 351 Temperature: 1.300000 Total energy: -1134.973684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.973684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.753325 (E_RNA) where: Base-Base interactions energy: -812.630 where: short stacking energy: -321.586 Base-Backbone interact. energy: 0.199 local terms energy: -355.322467 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -69.701 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -99.041 Dist. restrs. and SS energy: 32.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1063.908118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.908118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.193708 (E_RNA) where: Base-Base interactions energy: -772.648 where: short stacking energy: -316.579 Base-Backbone interact. energy: 1.632 local terms energy: -327.177085 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -102.564 Dist. restrs. and SS energy: 34.286 (S_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: 352 Temperature: 0.900000 Total energy: -1428.807270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.807270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.888549 (E_RNA) where: Base-Base interactions energy: -1041.542 where: short stacking energy: -429.047 Base-Backbone interact. energy: -1.024 local terms energy: -440.323021 where: bonds (distance) C4'-P energy: -78.672 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -88.840 flat angles P-C4'-P energy: -64.706 tors. eta vs tors. theta energy: -133.909 Dist. restrs. and SS energy: 54.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1387.106220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.106220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.283638 (E_RNA) where: Base-Base interactions energy: -1012.182 where: short stacking energy: -414.065 Base-Backbone interact. energy: -2.200 local terms energy: -418.901927 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -85.879 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -133.978 Dist. restrs. and SS energy: 46.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1363.697923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.697923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.791220 (E_RNA) where: Base-Base interactions energy: -1003.119 where: short stacking energy: -395.994 Base-Backbone interact. energy: -2.237 local terms energy: -411.434952 where: bonds (distance) C4'-P energy: -75.668 bonds (distance) P-C4' energy: -73.840 flat angles C4'-P-C4' energy: -95.883 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -112.727 Dist. restrs. and SS energy: 53.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1334.224017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.224017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.776661 (E_RNA) where: Base-Base interactions energy: -968.648 where: short stacking energy: -383.457 Base-Backbone interact. energy: -1.661 local terms energy: -416.467211 where: bonds (distance) C4'-P energy: -77.520 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -92.292 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -126.660 Dist. restrs. and SS energy: 52.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1269.572376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.572376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.410482 (E_RNA) where: Base-Base interactions energy: -924.876 where: short stacking energy: -371.273 Base-Backbone interact. energy: -1.458 local terms energy: -395.076579 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -84.808 flat angles P-C4'-P energy: -55.841 tors. eta vs tors. theta energy: -115.753 Dist. restrs. and SS energy: 51.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1291.781106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.781106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.813418 (E_RNA) where: Base-Base interactions energy: -947.483 where: short stacking energy: -376.049 Base-Backbone interact. energy: -0.724 local terms energy: -397.606799 where: bonds (distance) C4'-P energy: -67.018 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -119.790 Dist. restrs. and SS energy: 54.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1220.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.106366 (E_RNA) where: Base-Base interactions energy: -895.680 where: short stacking energy: -377.693 Base-Backbone interact. energy: -2.445 local terms energy: -369.981745 where: bonds (distance) C4'-P energy: -77.492 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -108.744 Dist. restrs. and SS energy: 47.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1196.269946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.269946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.667370 (E_RNA) where: Base-Base interactions energy: -901.329 where: short stacking energy: -358.504 Base-Backbone interact. energy: 0.891 local terms energy: -337.229466 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -105.470 Dist. restrs. and SS energy: 41.397 (S_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: 352 Temperature: 1.300000 Total energy: -1114.196220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.412219 (E_RNA) where: Base-Base interactions energy: -811.040 where: short stacking energy: -333.077 Base-Backbone interact. energy: -1.756 local terms energy: -341.616712 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -106.225 Dist. restrs. and SS energy: 40.216 (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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1054.077890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.077890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.218138 (E_RNA) where: Base-Base interactions energy: -750.070 where: short stacking energy: -323.251 Base-Backbone interact. energy: -0.176 local terms energy: -331.972433 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -101.148 Dist. restrs. and SS energy: 28.140 (S_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: 353 Temperature: 0.900000 Total energy: -1417.286783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.286783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.492865 (E_RNA) where: Base-Base interactions energy: -1042.105 where: short stacking energy: -425.982 Base-Backbone interact. energy: -1.480 local terms energy: -423.907864 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -88.304 flat angles C4'-P-C4' energy: -81.561 flat angles P-C4'-P energy: -55.172 tors. eta vs tors. theta energy: -129.608 Dist. restrs. and SS energy: 50.206 (S_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: 353 Temperature: 0.950000 Total energy: -1400.257148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.257148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.216356 (E_RNA) where: Base-Base interactions energy: -1001.404 where: short stacking energy: -404.758 Base-Backbone interact. energy: 0.617 local terms energy: -445.429349 where: bonds (distance) C4'-P energy: -79.952 bonds (distance) P-C4' energy: -83.387 flat angles C4'-P-C4' energy: -89.702 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -130.535 Dist. restrs. and SS energy: 45.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1365.060133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.060133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.337806 (E_RNA) where: Base-Base interactions energy: -1003.209 where: short stacking energy: -404.199 Base-Backbone interact. energy: -0.892 local terms energy: -418.237069 where: bonds (distance) C4'-P energy: -82.574 bonds (distance) P-C4' energy: -80.215 flat angles C4'-P-C4' energy: -80.727 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -121.360 Dist. restrs. and SS energy: 57.278 (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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1355.564089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.564089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.386237 (E_RNA) where: Base-Base interactions energy: -1004.950 where: short stacking energy: -426.939 Base-Backbone interact. energy: -0.825 local terms energy: -398.611485 where: bonds (distance) C4'-P energy: -71.950 bonds (distance) P-C4' energy: -71.863 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -117.222 Dist. restrs. and SS energy: 48.822 (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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1280.232661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.232661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.217831 (E_RNA) where: Base-Base interactions energy: -896.062 where: short stacking energy: -365.078 Base-Backbone interact. energy: -2.099 local terms energy: -428.057429 where: bonds (distance) C4'-P energy: -82.702 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -86.001 flat angles P-C4'-P energy: -65.777 tors. eta vs tors. theta energy: -123.424 Dist. restrs. and SS energy: 45.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1254.710869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.710869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.555143 (E_RNA) where: Base-Base interactions energy: -929.583 where: short stacking energy: -382.952 Base-Backbone interact. energy: -1.397 local terms energy: -376.575360 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -69.986 flat angles C4'-P-C4' energy: -84.732 flat angles P-C4'-P energy: -58.077 tors. eta vs tors. theta energy: -104.640 Dist. restrs. and SS energy: 52.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1155.337992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.337992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.436841 (E_RNA) where: Base-Base interactions energy: -816.999 where: short stacking energy: -350.082 Base-Backbone interact. energy: -2.082 local terms energy: -375.355964 where: bonds (distance) C4'-P energy: -76.038 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -74.160 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -106.106 Dist. restrs. and SS energy: 39.099 (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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1197.927858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.927858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.021307 (E_RNA) where: Base-Base interactions energy: -868.299 where: short stacking energy: -344.794 Base-Backbone interact. energy: -3.294 local terms energy: -371.428479 where: bonds (distance) C4'-P energy: -69.297 bonds (distance) P-C4' energy: -65.696 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -107.681 Dist. restrs. and SS energy: 45.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1092.021149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.021149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.770165 (E_RNA) where: Base-Base interactions energy: -782.174 where: short stacking energy: -299.949 Base-Backbone interact. energy: -1.693 local terms energy: -341.903325 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -81.596 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -94.908 Dist. restrs. and SS energy: 33.749 (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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1049.311815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.311815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.448364 (E_RNA) where: Base-Base interactions energy: -734.304 where: short stacking energy: -293.512 Base-Backbone interact. energy: 0.580 local terms energy: -350.724379 where: bonds (distance) C4'-P energy: -69.783 bonds (distance) P-C4' energy: -72.167 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -91.919 Dist. restrs. and SS energy: 35.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1417.276360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.276360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.113439 (E_RNA) where: Base-Base interactions energy: -1036.145 where: short stacking energy: -430.054 Base-Backbone interact. energy: -1.393 local terms energy: -426.574997 where: bonds (distance) C4'-P energy: -80.535 bonds (distance) P-C4' energy: -71.249 flat angles C4'-P-C4' energy: -81.576 flat angles P-C4'-P energy: -65.415 tors. eta vs tors. theta energy: -127.800 Dist. restrs. and SS energy: 46.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1385.950073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.950073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.068411 (E_RNA) where: Base-Base interactions energy: -1008.441 where: short stacking energy: -420.443 Base-Backbone interact. energy: -3.935 local terms energy: -428.692700 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -83.705 flat angles C4'-P-C4' energy: -80.424 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -132.777 Dist. restrs. and SS energy: 55.118 (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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1380.627654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.627654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.759321 (E_RNA) where: Base-Base interactions energy: -1009.940 where: short stacking energy: -406.705 Base-Backbone interact. energy: -1.471 local terms energy: -419.347458 where: bonds (distance) C4'-P energy: -80.524 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -67.549 tors. eta vs tors. theta energy: -122.533 Dist. restrs. and SS energy: 50.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1361.395212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.395212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.495695 (E_RNA) where: Base-Base interactions energy: -995.426 where: short stacking energy: -395.850 Base-Backbone interact. energy: 0.069 local terms energy: -419.138162 where: bonds (distance) C4'-P energy: -78.741 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -82.919 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -130.873 Dist. restrs. and SS energy: 53.100 (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: 354 Temperature: 1.100000 Total energy: -1302.483659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.483659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.253163 (E_RNA) where: Base-Base interactions energy: -941.527 where: short stacking energy: -401.170 Base-Backbone interact. energy: 1.651 local terms energy: -406.377109 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -74.193 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -123.517 Dist. restrs. and SS energy: 43.770 (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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1256.912814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.912814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.412932 (E_RNA) where: Base-Base interactions energy: -919.737 where: short stacking energy: -377.781 Base-Backbone interact. energy: -2.073 local terms energy: -391.603417 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -85.225 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -118.744 Dist. restrs. and SS energy: 56.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1219.083155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.083155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.718495 (E_RNA) where: Base-Base interactions energy: -889.442 where: short stacking energy: -377.158 Base-Backbone interact. energy: -1.100 local terms energy: -365.177163 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -115.031 Dist. restrs. and SS energy: 36.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1122.097334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.097334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.982248 (E_RNA) where: Base-Base interactions energy: -819.882 where: short stacking energy: -345.108 Base-Backbone interact. energy: -1.098 local terms energy: -344.002318 where: bonds (distance) C4'-P energy: -64.375 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -102.685 Dist. restrs. and SS energy: 42.885 (S_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: 354 Temperature: 1.300000 Total energy: -1119.193767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.193767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.797133 (E_RNA) where: Base-Base interactions energy: -817.804 where: short stacking energy: -342.110 Base-Backbone interact. energy: -1.687 local terms energy: -338.306619 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -69.870 flat angles P-C4'-P energy: -52.178 tors. eta vs tors. theta energy: -105.826 Dist. restrs. and SS energy: 38.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1067.006368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.006368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.318994 (E_RNA) where: Base-Base interactions energy: -757.343 where: short stacking energy: -318.003 Base-Backbone interact. energy: -0.405 local terms energy: -354.571549 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -92.277 Dist. restrs. and SS energy: 45.313 (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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1410.358759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.358759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.249653 (E_RNA) where: Base-Base interactions energy: -1031.975 where: short stacking energy: -430.726 Base-Backbone interact. energy: -2.586 local terms energy: -423.688362 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -82.663 flat angles C4'-P-C4' energy: -89.128 flat angles P-C4'-P energy: -58.028 tors. eta vs tors. theta energy: -128.212 Dist. restrs. and SS energy: 47.891 (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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1408.302817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.302817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.428610 (E_RNA) where: Base-Base interactions energy: -1029.182 where: short stacking energy: -429.452 Base-Backbone interact. energy: -0.788 local terms energy: -426.458317 where: bonds (distance) C4'-P energy: -70.807 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -89.335 flat angles P-C4'-P energy: -60.271 tors. eta vs tors. theta energy: -134.700 Dist. restrs. and SS energy: 48.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1367.091953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.091953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.428053 (E_RNA) where: Base-Base interactions energy: -983.777 where: short stacking energy: -405.580 Base-Backbone interact. energy: -1.714 local terms energy: -424.937528 where: bonds (distance) C4'-P energy: -78.391 bonds (distance) P-C4' energy: -79.840 flat angles C4'-P-C4' energy: -87.149 flat angles P-C4'-P energy: -54.963 tors. eta vs tors. theta energy: -124.594 Dist. restrs. and SS energy: 43.336 (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: 355 Temperature: 1.050000 Total energy: -1351.168050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.168050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.634692 (E_RNA) where: Base-Base interactions energy: -996.303 where: short stacking energy: -405.880 Base-Backbone interact. energy: 0.540 local terms energy: -406.871824 where: bonds (distance) C4'-P energy: -77.075 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -77.159 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -124.431 Dist. restrs. and SS energy: 51.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1284.490464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.490464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.839924 (E_RNA) where: Base-Base interactions energy: -955.014 where: short stacking energy: -377.606 Base-Backbone interact. energy: -0.066 local terms energy: -374.759242 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -113.433 Dist. restrs. and SS energy: 45.349 (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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1271.737429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.737429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.698953 (E_RNA) where: Base-Base interactions energy: -938.175 where: short stacking energy: -396.424 Base-Backbone interact. energy: 2.160 local terms energy: -387.684275 where: bonds (distance) C4'-P energy: -74.600 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -117.757 Dist. restrs. and SS energy: 51.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1228.335061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.335061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.416662 (E_RNA) where: Base-Base interactions energy: -889.260 where: short stacking energy: -367.774 Base-Backbone interact. energy: -1.877 local terms energy: -375.280300 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -80.254 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -115.874 Dist. restrs. and SS energy: 38.082 (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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1126.364714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.364714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.644026 (E_RNA) where: Base-Base interactions energy: -811.487 where: short stacking energy: -349.180 Base-Backbone interact. energy: 1.013 local terms energy: -347.170176 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -61.912 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -107.787 Dist. restrs. and SS energy: 31.279 (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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1141.240578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.240578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.282026 (E_RNA) where: Base-Base interactions energy: -840.653 where: short stacking energy: -341.137 Base-Backbone interact. energy: -2.244 local terms energy: -345.384928 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -66.181 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -101.009 Dist. restrs. and SS energy: 47.041 (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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1087.767447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.767447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.676884 (E_RNA) where: Base-Base interactions energy: -779.898 where: short stacking energy: -303.306 Base-Backbone interact. energy: -0.609 local terms energy: -349.169243 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -88.924 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -104.198 Dist. restrs. and SS energy: 41.909 (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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1422.663901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.663901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.404954 (E_RNA) where: Base-Base interactions energy: -1045.223 where: short stacking energy: -439.908 Base-Backbone interact. energy: -0.038 local terms energy: -430.143850 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -132.558 Dist. restrs. and SS energy: 52.741 (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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1374.571886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.571886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.360666 (E_RNA) where: Base-Base interactions energy: -996.037 where: short stacking energy: -423.942 Base-Backbone interact. energy: -1.325 local terms energy: -425.997989 where: bonds (distance) C4'-P energy: -67.798 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -83.837 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -127.816 Dist. restrs. and SS energy: 48.789 (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: 356 Temperature: 1.000000 Total energy: -1355.873997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.873997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.764882 (E_RNA) where: Base-Base interactions energy: -980.498 where: short stacking energy: -392.500 Base-Backbone interact. energy: -1.482 local terms energy: -413.784529 where: bonds (distance) C4'-P energy: -71.565 bonds (distance) P-C4' energy: -77.625 flat angles C4'-P-C4' energy: -82.602 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -130.489 Dist. restrs. and SS energy: 39.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1319.728970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.728970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.409273 (E_RNA) where: Base-Base interactions energy: -965.550 where: short stacking energy: -380.084 Base-Backbone interact. energy: -2.868 local terms energy: -398.990988 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -79.387 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -125.096 Dist. restrs. and SS energy: 47.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1306.926873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.926873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.514383 (E_RNA) where: Base-Base interactions energy: -956.960 where: short stacking energy: -403.197 Base-Backbone interact. energy: 0.041 local terms energy: -389.595433 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -124.521 Dist. restrs. and SS energy: 39.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1259.493772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.493772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.862947 (E_RNA) where: Base-Base interactions energy: -931.555 where: short stacking energy: -371.627 Base-Backbone interact. energy: 0.396 local terms energy: -384.703862 where: bonds (distance) C4'-P energy: -64.286 bonds (distance) P-C4' energy: -72.169 flat angles C4'-P-C4' energy: -76.556 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -122.635 Dist. restrs. and SS energy: 56.369 (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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1166.059617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.059617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.374929 (E_RNA) where: Base-Base interactions energy: -840.592 where: short stacking energy: -327.628 Base-Backbone interact. energy: -0.493 local terms energy: -366.290643 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -72.285 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -106.544 Dist. restrs. and SS energy: 41.315 (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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1194.210156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.480165 (E_RNA) where: Base-Base interactions energy: -882.137 where: short stacking energy: -341.490 Base-Backbone interact. energy: -1.644 local terms energy: -349.699597 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -74.957 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -101.001 Dist. restrs. and SS energy: 39.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1123.540132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.540132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.277626 (E_RNA) where: Base-Base interactions energy: -831.198 where: short stacking energy: -341.143 Base-Backbone interact. energy: -3.030 local terms energy: -331.049751 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -77.825 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -102.715 Dist. restrs. and SS energy: 41.737 (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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1040.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.867354 (E_RNA) where: Base-Base interactions energy: -752.558 where: short stacking energy: -305.911 Base-Backbone interact. energy: -1.396 local terms energy: -323.912994 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -91.849 Dist. restrs. and SS energy: 37.617 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1430.992738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.992738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.960159 (E_RNA) where: Base-Base interactions energy: -1030.599 where: short stacking energy: -426.444 Base-Backbone interact. energy: -5.499 local terms energy: -445.861978 where: bonds (distance) C4'-P energy: -85.433 bonds (distance) P-C4' energy: -83.609 flat angles C4'-P-C4' energy: -82.442 flat angles P-C4'-P energy: -67.244 tors. eta vs tors. theta energy: -127.134 Dist. restrs. and SS energy: 50.967 (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: 357 Temperature: 0.950000 Total energy: -1400.366612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.366612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.801493 (E_RNA) where: Base-Base interactions energy: -1022.809 where: short stacking energy: -402.496 Base-Backbone interact. energy: -1.368 local terms energy: -426.624927 where: bonds (distance) C4'-P energy: -82.765 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -59.269 tors. eta vs tors. theta energy: -133.286 Dist. restrs. and SS energy: 50.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1355.635756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.635756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.223869 (E_RNA) where: Base-Base interactions energy: -977.928 where: short stacking energy: -402.509 Base-Backbone interact. energy: -2.214 local terms energy: -420.082217 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -86.754 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -130.051 Dist. restrs. and SS energy: 44.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1331.957487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.957487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.116169 (E_RNA) where: Base-Base interactions energy: -978.130 where: short stacking energy: -391.841 Base-Backbone interact. energy: -1.948 local terms energy: -410.038644 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -84.515 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -123.149 Dist. restrs. and SS energy: 58.159 (S_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: 357 Temperature: 1.100000 Total energy: -1274.303939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.303939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.469448 (E_RNA) where: Base-Base interactions energy: -920.908 where: short stacking energy: -376.600 Base-Backbone interact. energy: -0.798 local terms energy: -409.762892 where: bonds (distance) C4'-P energy: -80.233 bonds (distance) P-C4' energy: -79.592 flat angles C4'-P-C4' energy: -84.020 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -120.065 Dist. restrs. and SS energy: 57.166 (S_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: 357 Temperature: 1.150000 Total energy: -1274.440246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.440246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.169148 (E_RNA) where: Base-Base interactions energy: -957.434 where: short stacking energy: -377.799 Base-Backbone interact. energy: 5.648 local terms energy: -378.382651 where: bonds (distance) C4'-P energy: -72.208 bonds (distance) P-C4' energy: -65.750 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -113.889 Dist. restrs. and SS energy: 55.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1174.689831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.689831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.767308 (E_RNA) where: Base-Base interactions energy: -843.523 where: short stacking energy: -328.954 Base-Backbone interact. energy: -0.399 local terms energy: -362.845917 where: bonds (distance) C4'-P energy: -68.863 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -102.479 Dist. restrs. and SS energy: 32.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1189.548943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.548943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.666697 (E_RNA) where: Base-Base interactions energy: -891.058 where: short stacking energy: -370.828 Base-Backbone interact. energy: -3.483 local terms energy: -344.126072 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -114.227 Dist. restrs. and SS energy: 49.118 (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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1117.449774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.449774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.725052 (E_RNA) where: Base-Base interactions energy: -838.094 where: short stacking energy: -336.434 Base-Backbone interact. energy: -0.297 local terms energy: -320.334178 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -90.576 Dist. restrs. and SS energy: 41.275 (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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1054.302687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.302687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.323039 (E_RNA) where: Base-Base interactions energy: -774.689 where: short stacking energy: -293.110 Base-Backbone interact. energy: -0.210 local terms energy: -323.423766 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -86.222 Dist. restrs. and SS energy: 44.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1431.723777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.723777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.942290 (E_RNA) where: Base-Base interactions energy: -1053.092 where: short stacking energy: -437.687 Base-Backbone interact. energy: 0.566 local terms energy: -433.416186 where: bonds (distance) C4'-P energy: -78.201 bonds (distance) P-C4' energy: -75.187 flat angles C4'-P-C4' energy: -84.574 flat angles P-C4'-P energy: -64.319 tors. eta vs tors. theta energy: -131.135 Dist. restrs. and SS energy: 54.219 (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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1408.111127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.111127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.130056 (E_RNA) where: Base-Base interactions energy: -1030.140 where: short stacking energy: -422.322 Base-Backbone interact. energy: -1.081 local terms energy: -419.909730 where: bonds (distance) C4'-P energy: -76.165 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -75.996 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -135.527 Dist. restrs. and SS energy: 43.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1377.718229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.718229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.617274 (E_RNA) where: Base-Base interactions energy: -1015.077 where: short stacking energy: -409.424 Base-Backbone interact. energy: -1.696 local terms energy: -415.843623 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -85.882 flat angles C4'-P-C4' energy: -79.560 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -134.215 Dist. restrs. and SS energy: 54.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1332.533142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.533142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.461510 (E_RNA) where: Base-Base interactions energy: -978.411 where: short stacking energy: -401.961 Base-Backbone interact. energy: -2.050 local terms energy: -406.000572 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -82.154 flat angles P-C4'-P energy: -65.220 tors. eta vs tors. theta energy: -122.745 Dist. restrs. and SS energy: 53.928 (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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1279.907551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.907551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.764112 (E_RNA) where: Base-Base interactions energy: -937.810 where: short stacking energy: -381.903 Base-Backbone interact. energy: -0.410 local terms energy: -385.544172 where: bonds (distance) C4'-P energy: -72.826 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -82.639 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -115.175 Dist. restrs. and SS energy: 43.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1253.859448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.859448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.886181 (E_RNA) where: Base-Base interactions energy: -907.703 where: short stacking energy: -354.908 Base-Backbone interact. energy: 0.957 local terms energy: -401.140183 where: bonds (distance) C4'-P energy: -75.426 bonds (distance) P-C4' energy: -70.644 flat angles C4'-P-C4' energy: -89.322 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -116.214 Dist. restrs. and SS energy: 54.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1226.087662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.087662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.779139 (E_RNA) where: Base-Base interactions energy: -894.900 where: short stacking energy: -363.876 Base-Backbone interact. energy: -0.504 local terms energy: -365.374910 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -110.097 Dist. restrs. and SS energy: 34.691 (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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1156.237115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.237115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.790910 (E_RNA) where: Base-Base interactions energy: -832.081 where: short stacking energy: -348.874 Base-Backbone interact. energy: 0.396 local terms energy: -366.105998 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -76.303 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -111.334 Dist. restrs. and SS energy: 41.554 (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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1096.897846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.897846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.385800 (E_RNA) where: Base-Base interactions energy: -790.241 where: short stacking energy: -315.778 Base-Backbone interact. energy: -0.050 local terms energy: -350.094735 where: bonds (distance) C4'-P energy: -69.359 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -94.591 Dist. restrs. and SS energy: 43.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1049.233448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.233448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.183327 (E_RNA) where: Base-Base interactions energy: -756.751 where: short stacking energy: -316.806 Base-Backbone interact. energy: -0.268 local terms energy: -334.164035 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -68.609 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -92.127 Dist. restrs. and SS energy: 41.950 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1420.023856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.023856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.641482 (E_RNA) where: Base-Base interactions energy: -1033.591 where: short stacking energy: -427.551 Base-Backbone interact. energy: -1.593 local terms energy: -438.457775 where: bonds (distance) C4'-P energy: -82.022 bonds (distance) P-C4' energy: -76.036 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -136.541 Dist. restrs. and SS energy: 53.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1414.593864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.593864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.870933 (E_RNA) where: Base-Base interactions energy: -1022.436 where: short stacking energy: -419.118 Base-Backbone interact. energy: -1.312 local terms energy: -435.122849 where: bonds (distance) C4'-P energy: -68.153 bonds (distance) P-C4' energy: -79.106 flat angles C4'-P-C4' energy: -92.427 flat angles P-C4'-P energy: -60.148 tors. eta vs tors. theta energy: -135.289 Dist. restrs. and SS energy: 44.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1373.991156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.991156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.788824 (E_RNA) where: Base-Base interactions energy: -1014.124 where: short stacking energy: -413.577 Base-Backbone interact. energy: -3.699 local terms energy: -403.965989 where: bonds (distance) C4'-P energy: -73.375 bonds (distance) P-C4' energy: -77.265 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -126.451 Dist. restrs. and SS energy: 47.798 (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: 359 Temperature: 1.050000 Total energy: -1318.486398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.486398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.035912 (E_RNA) where: Base-Base interactions energy: -967.272 where: short stacking energy: -396.024 Base-Backbone interact. energy: -0.992 local terms energy: -399.771541 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -83.568 flat angles C4'-P-C4' energy: -83.757 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -118.611 Dist. restrs. and SS energy: 49.550 (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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1272.410367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.410367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.059268 (E_RNA) where: Base-Base interactions energy: -929.644 where: short stacking energy: -375.841 Base-Backbone interact. energy: -0.145 local terms energy: -390.269881 where: bonds (distance) C4'-P energy: -73.716 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -82.740 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -118.504 Dist. restrs. and SS energy: 47.649 (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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1278.804375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.804375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.943509 (E_RNA) where: Base-Base interactions energy: -932.066 where: short stacking energy: -389.284 Base-Backbone interact. energy: -1.359 local terms energy: -385.518307 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -86.006 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -123.017 Dist. restrs. and SS energy: 40.139 (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: 359 Temperature: 1.200000 Total energy: -1242.954160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.954160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.087598 (E_RNA) where: Base-Base interactions energy: -920.844 where: short stacking energy: -361.248 Base-Backbone interact. energy: -2.022 local terms energy: -369.220824 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -83.718 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: 49.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1165.471421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.471421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.334930 (E_RNA) where: Base-Base interactions energy: -871.083 where: short stacking energy: -338.191 Base-Backbone interact. energy: -0.750 local terms energy: -345.501268 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -66.169 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -109.903 Dist. restrs. and SS energy: 51.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1136.753647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.753647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.856858 (E_RNA) where: Base-Base interactions energy: -822.121 where: short stacking energy: -326.611 Base-Backbone interact. energy: -1.268 local terms energy: -356.467917 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -80.861 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -105.666 Dist. restrs. and SS energy: 43.103 (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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1039.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.345080 (E_RNA) where: Base-Base interactions energy: -747.990 where: short stacking energy: -290.725 Base-Backbone interact. energy: 0.095 local terms energy: -338.449728 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -88.824 Dist. restrs. and SS energy: 46.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1426.204615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.204615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.152407 (E_RNA) where: Base-Base interactions energy: -1043.845 where: short stacking energy: -436.846 Base-Backbone interact. energy: -0.650 local terms energy: -435.657010 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -79.721 flat angles C4'-P-C4' energy: -89.267 flat angles P-C4'-P energy: -63.736 tors. eta vs tors. theta energy: -133.906 Dist. restrs. and SS energy: 53.948 (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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1407.734629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.734629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.194789 (E_RNA) where: Base-Base interactions energy: -1032.151 where: short stacking energy: -421.009 Base-Backbone interact. energy: -3.484 local terms energy: -414.559945 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -73.517 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -136.582 Dist. restrs. and SS energy: 42.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1356.780851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.780851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.040347 (E_RNA) where: Base-Base interactions energy: -991.671 where: short stacking energy: -402.104 Base-Backbone interact. energy: -0.984 local terms energy: -416.386062 where: bonds (distance) C4'-P energy: -72.878 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -95.328 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -126.198 Dist. restrs. and SS energy: 52.259 (S_DIST_RNA) chem. 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: -1340.725895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.725895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.348285 (E_RNA) where: Base-Base interactions energy: -985.232 where: short stacking energy: -394.446 Base-Backbone interact. energy: -2.378 local terms energy: -403.737649 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -84.236 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -123.376 Dist. restrs. and SS energy: 50.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1256.222753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.222753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.338050 (E_RNA) where: Base-Base interactions energy: -916.548 where: short stacking energy: -379.289 Base-Backbone interact. energy: -0.405 local terms energy: -382.384699 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -89.265 flat angles P-C4'-P energy: -54.769 tors. eta vs tors. theta energy: -113.772 Dist. restrs. and SS energy: 43.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1308.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.737689 (E_RNA) where: Base-Base interactions energy: -941.619 where: short stacking energy: -392.052 Base-Backbone interact. energy: 5.684 local terms energy: -413.803525 where: bonds (distance) C4'-P energy: -77.723 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -88.011 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -130.002 Dist. restrs. and SS energy: 41.217 (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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1228.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.030057 (E_RNA) where: Base-Base interactions energy: -910.426 where: short stacking energy: -362.160 Base-Backbone interact. energy: -1.739 local terms energy: -368.864974 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -115.655 Dist. restrs. and SS energy: 52.594 (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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1198.092679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.092679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.226071 (E_RNA) where: Base-Base interactions energy: -891.909 where: short stacking energy: -365.178 Base-Backbone interact. energy: -1.270 local terms energy: -355.046686 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -113.226 Dist. restrs. and SS energy: 50.133 (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: 360 Temperature: 1.300000 Total energy: -1154.146158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.146158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.308387 (E_RNA) where: Base-Base interactions energy: -850.926 where: short stacking energy: -356.334 Base-Backbone interact. energy: -1.428 local terms energy: -345.954627 where: bonds (distance) C4'-P energy: -71.243 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -72.439 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -104.479 Dist. restrs. and SS energy: 44.162 (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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1066.098748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.098748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.440255 (E_RNA) where: Base-Base interactions energy: -767.007 where: short stacking energy: -316.488 Base-Backbone interact. energy: 0.950 local terms energy: -338.382889 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -63.704 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -96.415 Dist. restrs. and SS energy: 38.342 (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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1424.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.779506 (E_RNA) where: Base-Base interactions energy: -1027.640 where: short stacking energy: -425.901 Base-Backbone interact. energy: -1.198 local terms energy: -450.941441 where: bonds (distance) C4'-P energy: -83.963 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -89.364 flat angles P-C4'-P energy: -68.104 tors. eta vs tors. theta energy: -130.600 Dist. restrs. and SS energy: 55.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1393.286459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.286459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.772611 (E_RNA) where: Base-Base interactions energy: -1004.619 where: short stacking energy: -419.042 Base-Backbone interact. energy: -2.043 local terms energy: -432.110956 where: bonds (distance) C4'-P energy: -68.296 bonds (distance) P-C4' energy: -77.512 flat angles C4'-P-C4' energy: -82.244 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -135.019 Dist. restrs. and SS energy: 45.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1368.757137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.757137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.594390 (E_RNA) where: Base-Base interactions energy: -1010.530 where: short stacking energy: -419.842 Base-Backbone interact. energy: -2.012 local terms energy: -412.052576 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -73.202 flat angles C4'-P-C4' energy: -90.584 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -129.321 Dist. restrs. and SS energy: 55.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1337.002807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.002807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.078329 (E_RNA) where: Base-Base interactions energy: -966.767 where: short stacking energy: -384.090 Base-Backbone interact. energy: -1.206 local terms energy: -418.105198 where: bonds (distance) C4'-P energy: -75.359 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -85.760 flat angles P-C4'-P energy: -60.380 tors. eta vs tors. theta energy: -125.798 Dist. restrs. and SS energy: 49.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1255.824784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.824784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.595960 (E_RNA) where: Base-Base interactions energy: -931.053 where: short stacking energy: -401.605 Base-Backbone interact. energy: 5.035 local terms energy: -370.578171 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -110.666 Dist. restrs. and SS energy: 40.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1282.856034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.856034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.807653 (E_RNA) where: Base-Base interactions energy: -928.097 where: short stacking energy: -381.843 Base-Backbone interact. energy: -1.692 local terms energy: -405.018202 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -73.822 flat angles C4'-P-C4' energy: -82.913 flat angles P-C4'-P energy: -62.681 tors. eta vs tors. theta energy: -119.946 Dist. restrs. and SS energy: 51.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1240.266585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.266585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.948398 (E_RNA) where: Base-Base interactions energy: -919.498 where: short stacking energy: -364.963 Base-Backbone interact. energy: -1.421 local terms energy: -376.029440 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -73.430 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -113.705 Dist. restrs. and SS energy: 56.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1195.082957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.082957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.659571 (E_RNA) where: Base-Base interactions energy: -882.770 where: short stacking energy: -359.532 Base-Backbone interact. energy: 2.058 local terms energy: -360.947332 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -85.627 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -112.116 Dist. restrs. and SS energy: 46.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1122.479768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.479768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.691215 (E_RNA) where: Base-Base interactions energy: -816.635 where: short stacking energy: -345.056 Base-Backbone interact. energy: -3.059 local terms energy: -353.997366 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -72.284 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -104.913 Dist. restrs. and SS energy: 51.211 (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: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1045.757950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.757950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.321486 (E_RNA) where: Base-Base interactions energy: -748.029 where: short stacking energy: -303.636 Base-Backbone interact. energy: -0.878 local terms energy: -328.414536 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 31.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1414.830907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.830907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.668699 (E_RNA) where: Base-Base interactions energy: -1019.217 where: short stacking energy: -414.300 Base-Backbone interact. energy: -1.494 local terms energy: -436.958041 where: bonds (distance) C4'-P energy: -76.501 bonds (distance) P-C4' energy: -81.107 flat angles C4'-P-C4' energy: -83.488 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -132.997 Dist. restrs. and SS energy: 42.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1395.817070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.817070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.647120 (E_RNA) where: Base-Base interactions energy: -1002.244 where: short stacking energy: -410.372 Base-Backbone interact. energy: 0.617 local terms energy: -446.020142 where: bonds (distance) C4'-P energy: -83.070 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -93.434 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -131.797 Dist. restrs. and SS energy: 51.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1347.326865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.326865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.536982 (E_RNA) where: Base-Base interactions energy: -981.360 where: short stacking energy: -391.163 Base-Backbone interact. energy: -2.051 local terms energy: -419.126163 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -89.039 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -125.818 Dist. restrs. and SS energy: 55.210 (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: 362 Temperature: 1.050000 Total energy: -1328.625605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.625605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.137774 (E_RNA) where: Base-Base interactions energy: -982.988 where: short stacking energy: -388.272 Base-Backbone interact. energy: -0.697 local terms energy: -397.452466 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -70.532 flat angles C4'-P-C4' energy: -83.089 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -114.132 Dist. restrs. and SS energy: 52.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1305.881530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.881530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.067232 (E_RNA) where: Base-Base interactions energy: -949.117 where: short stacking energy: -386.735 Base-Backbone interact. energy: -2.755 local terms energy: -400.195601 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -84.442 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -123.647 Dist. restrs. and SS energy: 46.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1258.334083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.334083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.126483 (E_RNA) where: Base-Base interactions energy: -934.679 where: short stacking energy: -379.140 Base-Backbone interact. energy: 1.039 local terms energy: -374.487060 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -116.709 Dist. restrs. and SS energy: 49.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1264.854439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.854439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.462123 (E_RNA) where: Base-Base interactions energy: -929.810 where: short stacking energy: -390.617 Base-Backbone interact. energy: -1.180 local terms energy: -387.472384 where: bonds (distance) C4'-P energy: -68.719 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -61.302 tors. eta vs tors. theta energy: -120.406 Dist. restrs. and SS energy: 53.608 (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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1204.567521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.567521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.992535 (E_RNA) where: Base-Base interactions energy: -887.267 where: short stacking energy: -346.579 Base-Backbone interact. energy: 0.073 local terms energy: -360.798905 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -83.886 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -99.329 Dist. restrs. and SS energy: 43.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1110.667489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.667489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.266062 (E_RNA) where: Base-Base interactions energy: -806.289 where: short stacking energy: -345.015 Base-Backbone interact. energy: -1.624 local terms energy: -338.353804 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -109.975 Dist. restrs. and SS energy: 35.599 (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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1058.974413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.974413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.923151 (E_RNA) where: Base-Base interactions energy: -813.099 where: short stacking energy: -324.809 Base-Backbone interact. energy: -0.712 local terms energy: -289.112088 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: 43.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1425.987373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.987373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.219485 (E_RNA) where: Base-Base interactions energy: -1028.437 where: short stacking energy: -435.029 Base-Backbone interact. energy: 0.251 local terms energy: -443.032581 where: bonds (distance) C4'-P energy: -81.104 bonds (distance) P-C4' energy: -80.220 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -136.902 Dist. restrs. and SS energy: 45.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1377.634799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.634799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.375324 (E_RNA) where: Base-Base interactions energy: -1010.821 where: short stacking energy: -412.411 Base-Backbone interact. energy: -0.850 local terms energy: -419.704360 where: bonds (distance) C4'-P energy: -80.218 bonds (distance) P-C4' energy: -80.615 flat angles C4'-P-C4' energy: -83.371 flat angles P-C4'-P energy: -55.111 tors. eta vs tors. theta energy: -120.389 Dist. restrs. and SS energy: 53.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1383.712061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.712061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.847601 (E_RNA) where: Base-Base interactions energy: -1017.068 where: short stacking energy: -418.958 Base-Backbone interact. energy: 0.779 local terms energy: -423.558220 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -87.542 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -135.292 Dist. restrs. and SS energy: 56.136 (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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1334.601824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.601824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.260749 (E_RNA) where: Base-Base interactions energy: -975.728 where: short stacking energy: -403.562 Base-Backbone interact. energy: -1.266 local terms energy: -399.266779 where: bonds (distance) C4'-P energy: -71.212 bonds (distance) P-C4' energy: -80.855 flat angles C4'-P-C4' energy: -72.204 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -123.041 Dist. restrs. and SS energy: 41.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1294.503187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.919031 (E_RNA) where: Base-Base interactions energy: -927.088 where: short stacking energy: -391.297 Base-Backbone interact. energy: -2.030 local terms energy: -411.801368 where: bonds (distance) C4'-P energy: -74.609 bonds (distance) P-C4' energy: -73.138 flat angles C4'-P-C4' energy: -86.204 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -125.237 Dist. restrs. and SS energy: 46.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1292.156891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.156891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.415544 (E_RNA) where: Base-Base interactions energy: -935.765 where: short stacking energy: -386.766 Base-Backbone interact. energy: -1.339 local terms energy: -404.311743 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -91.659 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -119.765 Dist. restrs. and SS energy: 49.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1229.767248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.767248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.620696 (E_RNA) where: Base-Base interactions energy: -914.075 where: short stacking energy: -358.731 Base-Backbone interact. energy: 2.051 local terms energy: -367.596999 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -80.139 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -110.496 Dist. restrs. and SS energy: 49.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1093.027251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.027251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.322098 (E_RNA) where: Base-Base interactions energy: -774.968 where: short stacking energy: -328.851 Base-Backbone interact. energy: -2.026 local terms energy: -357.328411 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -81.361 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -102.916 Dist. restrs. and SS energy: 41.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1110.039092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.039092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.093638 (E_RNA) where: Base-Base interactions energy: -797.336 where: short stacking energy: -343.958 Base-Backbone interact. energy: -1.274 local terms energy: -351.483952 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -71.124 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -103.100 Dist. restrs. and SS energy: 40.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1045.343505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.343505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.516548 (E_RNA) where: Base-Base interactions energy: -768.174 where: short stacking energy: -324.737 Base-Backbone interact. energy: 1.499 local terms energy: -324.840884 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -95.007 Dist. restrs. and SS energy: 46.173 (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: 364 Temperature: 0.900000 Total energy: -1420.392921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.181969 (E_RNA) where: Base-Base interactions energy: -1013.507 where: short stacking energy: -418.431 Base-Backbone interact. energy: -1.605 local terms energy: -445.069215 where: bonds (distance) C4'-P energy: -84.015 bonds (distance) P-C4' energy: -78.978 flat angles C4'-P-C4' energy: -90.074 flat angles P-C4'-P energy: -62.817 tors. eta vs tors. theta energy: -129.185 Dist. restrs. and SS energy: 39.789 (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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1389.553983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.553983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.150553 (E_RNA) where: Base-Base interactions energy: -1010.161 where: short stacking energy: -416.928 Base-Backbone interact. energy: -0.026 local terms energy: -434.963449 where: bonds (distance) C4'-P energy: -83.767 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -59.717 tors. eta vs tors. theta energy: -130.197 Dist. restrs. and SS energy: 55.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1344.630774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.630774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.125754 (E_RNA) where: Base-Base interactions energy: -960.082 where: short stacking energy: -382.413 Base-Backbone interact. energy: -2.244 local terms energy: -422.799814 where: bonds (distance) C4'-P energy: -79.548 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -85.450 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -124.802 Dist. restrs. and SS energy: 40.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1357.240872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.240872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.246101 (E_RNA) where: Base-Base interactions energy: -988.715 where: short stacking energy: -408.525 Base-Backbone interact. energy: -2.229 local terms energy: -415.302356 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -78.574 flat angles C4'-P-C4' energy: -88.079 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -129.845 Dist. restrs. and SS energy: 49.005 (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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1295.366868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.366868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.467954 (E_RNA) where: Base-Base interactions energy: -942.359 where: short stacking energy: -390.866 Base-Backbone interact. energy: -2.913 local terms energy: -399.195606 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -87.625 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -122.657 Dist. restrs. and SS energy: 49.101 (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: 364 Temperature: 1.150000 Total energy: -1282.085070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.085070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.625259 (E_RNA) where: Base-Base interactions energy: -960.373 where: short stacking energy: -381.112 Base-Backbone interact. energy: 1.352 local terms energy: -372.604055 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -66.096 flat angles C4'-P-C4' energy: -83.965 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -111.991 Dist. restrs. and SS energy: 49.540 (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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1197.171033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.171033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.991070 (E_RNA) where: Base-Base interactions energy: -867.753 where: short stacking energy: -369.461 Base-Backbone interact. energy: -1.654 local terms energy: -378.583485 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -84.624 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -112.896 Dist. restrs. and SS energy: 50.820 (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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1127.128944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.128944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.732628 (E_RNA) where: Base-Base interactions energy: -801.740 where: short stacking energy: -326.990 Base-Backbone interact. energy: -1.150 local terms energy: -359.842642 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -76.073 flat angles C4'-P-C4' energy: -80.477 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -104.029 Dist. restrs. and SS energy: 35.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1161.009565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.009565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.834401 (E_RNA) where: Base-Base interactions energy: -852.927 where: short stacking energy: -343.163 Base-Backbone interact. energy: -0.635 local terms energy: -354.272034 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -82.510 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -111.438 Dist. restrs. and SS energy: 46.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1044.117720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.117720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.347827 (E_RNA) where: Base-Base interactions energy: -766.850 where: short stacking energy: -317.452 Base-Backbone interact. energy: 0.640 local terms energy: -321.137855 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -88.058 Dist. restrs. and SS energy: 43.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1430.264844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.264844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.624685 (E_RNA) where: Base-Base interactions energy: -1029.553 where: short stacking energy: -418.148 Base-Backbone interact. energy: -1.645 local terms energy: -443.426634 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -87.990 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -60.057 tors. eta vs tors. theta energy: -132.997 Dist. restrs. and SS energy: 44.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1406.530102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.530102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.191432 (E_RNA) where: Base-Base interactions energy: -1026.042 where: short stacking energy: -431.631 Base-Backbone interact. energy: -2.478 local terms energy: -429.671741 where: bonds (distance) C4'-P energy: -82.953 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -80.009 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -137.471 Dist. restrs. and SS energy: 51.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1356.921877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.921877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.633609 (E_RNA) where: Base-Base interactions energy: -993.974 where: short stacking energy: -393.877 Base-Backbone interact. energy: -2.619 local terms energy: -407.040168 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -79.799 flat angles C4'-P-C4' energy: -83.316 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -125.412 Dist. restrs. and SS energy: 46.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1355.888117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.888117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.769795 (E_RNA) where: Base-Base interactions energy: -1004.509 where: short stacking energy: -392.411 Base-Backbone interact. energy: -2.580 local terms energy: -401.680701 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -85.467 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -125.891 Dist. restrs. and SS energy: 52.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1304.019328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.019328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.654343 (E_RNA) where: Base-Base interactions energy: -973.534 where: short stacking energy: -387.930 Base-Backbone interact. energy: 1.756 local terms energy: -378.875940 where: bonds (distance) C4'-P energy: -66.876 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -89.690 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -123.964 Dist. restrs. and SS energy: 46.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1277.028644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.028644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.345489 (E_RNA) where: Base-Base interactions energy: -932.631 where: short stacking energy: -372.702 Base-Backbone interact. energy: -1.896 local terms energy: -388.818478 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -71.081 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -120.890 Dist. restrs. and SS energy: 46.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1210.342729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.342729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.844090 (E_RNA) where: Base-Base interactions energy: -905.385 where: short stacking energy: -365.423 Base-Backbone interact. energy: -0.894 local terms energy: -354.565083 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -81.861 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -105.592 Dist. restrs. and SS energy: 50.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1142.547997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.547997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.630646 (E_RNA) where: Base-Base interactions energy: -831.909 where: short stacking energy: -345.697 Base-Backbone interact. energy: -1.834 local terms energy: -347.887495 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -96.420 Dist. restrs. and SS energy: 39.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1131.462450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.462450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.853514 (E_RNA) where: Base-Base interactions energy: -837.384 where: short stacking energy: -347.454 Base-Backbone interact. energy: -0.323 local terms energy: -332.146488 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -113.330 Dist. restrs. and SS energy: 38.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1032.125795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.125795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.928785 (E_RNA) where: Base-Base interactions energy: -754.189 where: short stacking energy: -299.389 Base-Backbone interact. energy: 1.386 local terms energy: -320.125521 where: bonds (distance) C4'-P energy: -72.053 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -50.781 tors. eta vs tors. theta energy: -90.200 Dist. restrs. and SS energy: 40.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1434.077060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.077060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.381865 (E_RNA) where: Base-Base interactions energy: -1020.887 where: short stacking energy: -428.016 Base-Backbone interact. energy: -1.263 local terms energy: -455.231836 where: bonds (distance) C4'-P energy: -81.531 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -92.379 flat angles P-C4'-P energy: -68.416 tors. eta vs tors. theta energy: -137.543 Dist. restrs. and SS energy: 43.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1405.131240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.131240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.318612 (E_RNA) where: Base-Base interactions energy: -1005.823 where: short stacking energy: -411.347 Base-Backbone interact. energy: 1.436 local terms energy: -452.931885 where: bonds (distance) C4'-P energy: -81.424 bonds (distance) P-C4' energy: -84.299 flat angles C4'-P-C4' energy: -89.279 flat angles P-C4'-P energy: -68.745 tors. eta vs tors. theta energy: -129.185 Dist. restrs. and SS energy: 52.187 (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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1365.987997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.987997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.805837 (E_RNA) where: Base-Base interactions energy: -994.732 where: short stacking energy: -416.609 Base-Backbone interact. energy: 2.542 local terms energy: -419.616104 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -68.371 flat angles C4'-P-C4' energy: -81.511 flat angles P-C4'-P energy: -61.442 tors. eta vs tors. theta energy: -134.645 Dist. restrs. and SS energy: 45.818 (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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1366.103368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.103368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.391789 (E_RNA) where: Base-Base interactions energy: -997.907 where: short stacking energy: -414.664 Base-Backbone interact. energy: 3.145 local terms energy: -421.630575 where: bonds (distance) C4'-P energy: -71.700 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -85.447 flat angles P-C4'-P energy: -69.653 tors. eta vs tors. theta energy: -124.377 Dist. restrs. and SS energy: 50.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1291.168487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.168487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.874088 (E_RNA) where: Base-Base interactions energy: -929.192 where: short stacking energy: -395.805 Base-Backbone interact. energy: -1.250 local terms energy: -412.432970 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -77.457 flat angles C4'-P-C4' energy: -85.962 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -127.818 Dist. restrs. and SS energy: 51.706 (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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1292.720865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.720865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.206576 (E_RNA) where: Base-Base interactions energy: -972.625 where: short stacking energy: -386.819 Base-Backbone interact. energy: -0.932 local terms energy: -365.649428 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -115.577 Dist. restrs. and SS energy: 46.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1215.809615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.809615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.629799 (E_RNA) where: Base-Base interactions energy: -906.091 where: short stacking energy: -372.917 Base-Backbone interact. energy: 1.021 local terms energy: -354.559577 where: bonds (distance) C4'-P energy: -70.070 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -110.115 Dist. restrs. and SS energy: 43.820 (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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1163.162324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.162324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.502191 (E_RNA) where: Base-Base interactions energy: -856.397 where: short stacking energy: -348.513 Base-Backbone interact. energy: -3.342 local terms energy: -336.763413 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -107.961 Dist. restrs. and SS energy: 33.340 (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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1099.247649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.247649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.560247 (E_RNA) where: Base-Base interactions energy: -795.160 where: short stacking energy: -314.912 Base-Backbone interact. energy: -0.507 local terms energy: -330.893776 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -67.011 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -95.227 Dist. restrs. and SS energy: 27.313 (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: 366 Temperature: 1.350000 Total energy: -1051.638911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.638911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.505236 (E_RNA) where: Base-Base interactions energy: -759.705 where: short stacking energy: -295.843 Base-Backbone interact. energy: -0.191 local terms energy: -338.609796 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -94.087 Dist. restrs. and SS energy: 46.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1431.123806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.123806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.510635 (E_RNA) where: Base-Base interactions energy: -1021.753 where: short stacking energy: -417.355 Base-Backbone interact. energy: -0.866 local terms energy: -456.891252 where: bonds (distance) C4'-P energy: -83.244 bonds (distance) P-C4' energy: -85.140 flat angles C4'-P-C4' energy: -94.882 flat angles P-C4'-P energy: -58.434 tors. eta vs tors. theta energy: -135.192 Dist. restrs. and SS energy: 48.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1390.993375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.993375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.901548 (E_RNA) where: Base-Base interactions energy: -1024.816 where: short stacking energy: -422.437 Base-Backbone interact. energy: -1.762 local terms energy: -417.323844 where: bonds (distance) C4'-P energy: -69.997 bonds (distance) P-C4' energy: -73.215 flat angles C4'-P-C4' energy: -88.709 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -132.533 Dist. restrs. and SS energy: 52.908 (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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1381.429880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.429880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.835965 (E_RNA) where: Base-Base interactions energy: -1020.263 where: short stacking energy: -434.447 Base-Backbone interact. energy: -0.527 local terms energy: -407.045746 where: bonds (distance) C4'-P energy: -71.540 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -82.645 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -134.396 Dist. restrs. and SS energy: 46.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1338.826051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.826051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.777262 (E_RNA) where: Base-Base interactions energy: -977.675 where: short stacking energy: -390.323 Base-Backbone interact. energy: -2.371 local terms energy: -413.731378 where: bonds (distance) C4'-P energy: -75.399 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -89.352 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -117.701 Dist. restrs. and SS energy: 54.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1304.911566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.911566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.954701 (E_RNA) where: Base-Base interactions energy: -957.120 where: short stacking energy: -388.255 Base-Backbone interact. energy: 0.353 local terms energy: -396.187285 where: bonds (distance) C4'-P energy: -74.159 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -79.636 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -117.899 Dist. restrs. and SS energy: 48.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1298.937128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.937128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.938641 (E_RNA) where: Base-Base interactions energy: -957.308 where: short stacking energy: -391.070 Base-Backbone interact. energy: -0.476 local terms energy: -394.155440 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -124.863 Dist. restrs. and SS energy: 53.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1206.578428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.578428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.696427 (E_RNA) where: Base-Base interactions energy: -872.862 where: short stacking energy: -371.116 Base-Backbone interact. energy: -0.265 local terms energy: -378.569316 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -81.434 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -115.165 Dist. restrs. and SS energy: 45.118 (S_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: 367 Temperature: 1.250000 Total energy: -1146.955742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.955742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.900821 (E_RNA) where: Base-Base interactions energy: -829.111 where: short stacking energy: -342.069 Base-Backbone interact. energy: -0.309 local terms energy: -357.480370 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -74.142 flat angles P-C4'-P energy: -49.752 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: 39.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1081.601682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.601682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.820331 (E_RNA) where: Base-Base interactions energy: -769.000 where: short stacking energy: -326.128 Base-Backbone interact. energy: -0.501 local terms energy: -349.319212 where: bonds (distance) C4'-P energy: -70.114 bonds (distance) P-C4' energy: -74.335 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -88.870 Dist. restrs. and SS energy: 37.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1058.089966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.089966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.896530 (E_RNA) where: Base-Base interactions energy: -798.868 where: short stacking energy: -322.426 Base-Backbone interact. energy: -0.877 local terms energy: -303.150922 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -67.110 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: 44.807 (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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1428.445277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.839458 (E_RNA) where: Base-Base interactions energy: -1031.155 where: short stacking energy: -421.847 Base-Backbone interact. energy: -2.641 local terms energy: -441.043177 where: bonds (distance) C4'-P energy: -71.669 bonds (distance) P-C4' energy: -82.749 flat angles C4'-P-C4' energy: -86.133 flat angles P-C4'-P energy: -66.231 tors. eta vs tors. theta energy: -134.262 Dist. restrs. and SS energy: 46.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1409.011323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.011323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.930352 (E_RNA) where: Base-Base interactions energy: -1023.754 where: short stacking energy: -421.257 Base-Backbone interact. energy: -5.088 local terms energy: -430.089110 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -86.502 flat angles P-C4'-P energy: -63.684 tors. eta vs tors. theta energy: -136.943 Dist. restrs. and SS energy: 49.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1373.134239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.134239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.435714 (E_RNA) where: Base-Base interactions energy: -1002.211 where: short stacking energy: -397.375 Base-Backbone interact. energy: -0.871 local terms energy: -422.354097 where: bonds (distance) C4'-P energy: -77.839 bonds (distance) P-C4' energy: -78.839 flat angles C4'-P-C4' energy: -83.744 flat angles P-C4'-P energy: -57.747 tors. eta vs tors. theta energy: -124.185 Dist. restrs. and SS energy: 52.301 (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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1363.871909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.871909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.154746 (E_RNA) where: Base-Base interactions energy: -974.853 where: short stacking energy: -399.753 Base-Backbone interact. energy: -2.158 local terms energy: -426.143480 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -67.918 flat angles C4'-P-C4' energy: -89.379 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -129.105 Dist. restrs. and SS energy: 39.283 (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: 368 Temperature: 1.100000 Total energy: -1320.421766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.421766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.259698 (E_RNA) where: Base-Base interactions energy: -978.584 where: short stacking energy: -393.214 Base-Backbone interact. energy: -1.800 local terms energy: -389.875602 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -84.508 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -123.855 Dist. restrs. and SS energy: 49.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1289.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.016008 (E_RNA) where: Base-Base interactions energy: -945.261 where: short stacking energy: -390.316 Base-Backbone interact. energy: -1.327 local terms energy: -398.427752 where: bonds (distance) C4'-P energy: -71.516 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -87.493 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -119.464 Dist. restrs. and SS energy: 55.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1225.008523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.008523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.976516 (E_RNA) where: Base-Base interactions energy: -901.439 where: short stacking energy: -359.770 Base-Backbone interact. energy: 5.203 local terms energy: -377.740355 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -69.924 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -116.723 Dist. restrs. and SS energy: 48.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1159.200545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.200545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.646119 (E_RNA) where: Base-Base interactions energy: -872.964 where: short stacking energy: -340.417 Base-Backbone interact. energy: -0.284 local terms energy: -325.397674 where: bonds (distance) C4'-P energy: -75.396 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -94.058 Dist. restrs. and SS energy: 39.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1105.397782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.397782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.789508 (E_RNA) where: Base-Base interactions energy: -801.747 where: short stacking energy: -333.920 Base-Backbone interact. energy: -1.771 local terms energy: -330.271589 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -109.369 Dist. restrs. and SS energy: 28.392 (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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1002.154563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.154563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.128313 (E_RNA) where: Base-Base interactions energy: -711.028 where: short stacking energy: -285.019 Base-Backbone interact. energy: 1.821 local terms energy: -337.920591 where: bonds (distance) C4'-P energy: -69.434 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -98.431 Dist. restrs. and SS energy: 44.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1420.750279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.750279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.770763 (E_RNA) where: Base-Base interactions energy: -1025.297 where: short stacking energy: -420.654 Base-Backbone interact. energy: -2.368 local terms energy: -444.105811 where: bonds (distance) C4'-P energy: -81.008 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -86.361 flat angles P-C4'-P energy: -67.964 tors. eta vs tors. theta energy: -132.805 Dist. restrs. and SS energy: 51.020 (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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1397.389743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.389743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.563186 (E_RNA) where: Base-Base interactions energy: -1028.635 where: short stacking energy: -419.695 Base-Backbone interact. energy: -2.739 local terms energy: -416.189830 where: bonds (distance) C4'-P energy: -81.216 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -79.579 flat angles P-C4'-P energy: -66.385 tors. eta vs tors. theta energy: -130.186 Dist. restrs. and SS energy: 50.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1356.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.563012 (E_RNA) where: Base-Base interactions energy: -1004.323 where: short stacking energy: -410.305 Base-Backbone interact. energy: -0.639 local terms energy: -399.601303 where: bonds (distance) C4'-P energy: -74.136 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -73.861 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -126.854 Dist. restrs. and SS energy: 47.843 (S_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: 369 Temperature: 1.050000 Total energy: -1344.004891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.004891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.759384 (E_RNA) where: Base-Base interactions energy: -983.792 where: short stacking energy: -400.186 Base-Backbone interact. energy: 0.371 local terms energy: -417.339028 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -79.573 flat angles C4'-P-C4' energy: -86.216 flat angles P-C4'-P energy: -59.852 tors. eta vs tors. theta energy: -123.073 Dist. restrs. and SS energy: 56.754 (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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1307.518171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.518171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.270495 (E_RNA) where: Base-Base interactions energy: -948.847 where: short stacking energy: -404.965 Base-Backbone interact. energy: -0.087 local terms energy: -404.336363 where: bonds (distance) C4'-P energy: -64.828 bonds (distance) P-C4' energy: -81.691 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -127.498 Dist. restrs. and SS energy: 45.752 (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: 369 Temperature: 1.150000 Total energy: -1280.913720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.913720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.763671 (E_RNA) where: Base-Base interactions energy: -933.628 where: short stacking energy: -400.339 Base-Backbone interact. energy: -2.423 local terms energy: -398.712862 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -75.607 flat angles C4'-P-C4' energy: -77.109 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -123.911 Dist. restrs. and SS energy: 53.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1240.472398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.472398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.347756 (E_RNA) where: Base-Base interactions energy: -918.243 where: short stacking energy: -375.153 Base-Backbone interact. energy: -1.257 local terms energy: -370.848205 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -115.474 Dist. restrs. and SS energy: 49.875 (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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1165.187250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.187250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.512190 (E_RNA) where: Base-Base interactions energy: -848.995 where: short stacking energy: -355.925 Base-Backbone interact. energy: 0.142 local terms energy: -362.659856 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -67.613 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -50.075 tors. eta vs tors. theta energy: -107.217 Dist. restrs. and SS energy: 46.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1116.567757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.567757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.636953 (E_RNA) where: Base-Base interactions energy: -791.998 where: short stacking energy: -330.931 Base-Backbone interact. energy: -3.359 local terms energy: -351.279299 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -102.904 Dist. restrs. and SS energy: 30.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -989.002618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.002618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.945981 (E_RNA) where: Base-Base interactions energy: -716.499 where: short stacking energy: -288.124 Base-Backbone interact. energy: 2.305 local terms energy: -319.751933 where: bonds (distance) C4'-P energy: -65.829 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -58.849 tors. eta vs tors. theta energy: -79.860 Dist. restrs. and SS energy: 44.943 (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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1430.741229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.741229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.133938 (E_RNA) where: Base-Base interactions energy: -1034.138 where: short stacking energy: -435.637 Base-Backbone interact. energy: 0.462 local terms energy: -450.458272 where: bonds (distance) C4'-P energy: -75.359 bonds (distance) P-C4' energy: -82.832 flat angles C4'-P-C4' energy: -91.839 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -134.390 Dist. restrs. and SS energy: 53.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1397.496105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.496105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.587383 (E_RNA) where: Base-Base interactions energy: -1008.743 where: short stacking energy: -410.086 Base-Backbone interact. energy: -2.322 local terms energy: -434.522645 where: bonds (distance) C4'-P energy: -74.349 bonds (distance) P-C4' energy: -83.900 flat angles C4'-P-C4' energy: -87.192 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -130.574 Dist. restrs. and SS energy: 48.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1342.802246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.802246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.770898 (E_RNA) where: Base-Base interactions energy: -976.397 where: short stacking energy: -383.962 Base-Backbone interact. energy: -1.575 local terms energy: -412.799370 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -73.730 flat angles C4'-P-C4' energy: -83.404 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -117.506 Dist. restrs. and SS energy: 47.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1333.205405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.205405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.895352 (E_RNA) where: Base-Base interactions energy: -969.980 where: short stacking energy: -395.763 Base-Backbone interact. energy: -2.188 local terms energy: -410.727431 where: bonds (distance) C4'-P energy: -68.102 bonds (distance) P-C4' energy: -76.048 flat angles C4'-P-C4' energy: -86.189 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -118.573 Dist. restrs. and SS energy: 49.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1282.725569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.725569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.254573 (E_RNA) where: Base-Base interactions energy: -926.766 where: short stacking energy: -387.772 Base-Backbone interact. energy: -3.547 local terms energy: -391.941028 where: bonds (distance) C4'-P energy: -75.211 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -78.375 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -116.072 Dist. restrs. and SS energy: 39.529 (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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1288.153060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.153060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.755900 (E_RNA) where: Base-Base interactions energy: -949.891 where: short stacking energy: -384.282 Base-Backbone interact. energy: -0.157 local terms energy: -387.707529 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -83.403 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -121.405 Dist. restrs. and SS energy: 49.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1225.723312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.723312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.363582 (E_RNA) where: Base-Base interactions energy: -895.667 where: short stacking energy: -376.430 Base-Backbone interact. energy: 1.761 local terms energy: -384.457293 where: bonds (distance) C4'-P energy: -72.757 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -113.916 Dist. restrs. and SS energy: 52.640 (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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1146.591351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.591351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.001569 (E_RNA) where: Base-Base interactions energy: -851.469 where: short stacking energy: -339.896 Base-Backbone interact. energy: 2.576 local terms energy: -341.108416 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -103.775 Dist. restrs. and SS energy: 43.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1056.310761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.310761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.181703 (E_RNA) where: Base-Base interactions energy: -782.880 where: short stacking energy: -310.515 Base-Backbone interact. energy: -0.498 local terms energy: -312.803577 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -69.042 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -93.370 Dist. restrs. and SS energy: 39.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1033.371523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.371523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.182871 (E_RNA) where: Base-Base interactions energy: -741.304 where: short stacking energy: -324.187 Base-Backbone interact. energy: -1.481 local terms energy: -319.397276 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: 28.811 (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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1435.366625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.366625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.732246 (E_RNA) where: Base-Base interactions energy: -1051.379 where: short stacking energy: -427.567 Base-Backbone interact. energy: -1.496 local terms energy: -433.858092 where: bonds (distance) C4'-P energy: -84.229 bonds (distance) P-C4' energy: -72.997 flat angles C4'-P-C4' energy: -85.835 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -130.910 Dist. restrs. and SS energy: 51.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1398.299360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.119445 (E_RNA) where: Base-Base interactions energy: -1013.018 where: short stacking energy: -427.662 Base-Backbone interact. energy: -1.693 local terms energy: -437.408014 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -81.510 flat angles C4'-P-C4' energy: -90.659 flat angles P-C4'-P energy: -69.387 tors. eta vs tors. theta energy: -125.645 Dist. restrs. and SS energy: 53.820 (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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1364.063098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.063098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.034764 (E_RNA) where: Base-Base interactions energy: -1008.420 where: short stacking energy: -400.799 Base-Backbone interact. energy: -1.599 local terms energy: -399.015505 where: bonds (distance) C4'-P energy: -72.584 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -126.878 Dist. restrs. and SS energy: 44.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1322.905643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.905643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.578316 (E_RNA) where: Base-Base interactions energy: -965.803 where: short stacking energy: -411.669 Base-Backbone interact. energy: -2.980 local terms energy: -406.794850 where: bonds (distance) C4'-P energy: -68.124 bonds (distance) P-C4' energy: -82.339 flat angles C4'-P-C4' energy: -85.476 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -123.764 Dist. restrs. and SS energy: 52.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1300.051680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.051680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.608318 (E_RNA) where: Base-Base interactions energy: -933.604 where: short stacking energy: -389.214 Base-Backbone interact. energy: -1.740 local terms energy: -410.264785 where: bonds (distance) C4'-P energy: -75.527 bonds (distance) P-C4' energy: -66.400 flat angles C4'-P-C4' energy: -85.790 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -126.179 Dist. restrs. and SS energy: 45.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1279.169432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.169432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.677280 (E_RNA) where: Base-Base interactions energy: -960.697 where: short stacking energy: -380.954 Base-Backbone interact. energy: -0.159 local terms energy: -370.820984 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -84.154 flat angles P-C4'-P energy: -50.023 tors. eta vs tors. theta energy: -110.554 Dist. restrs. and SS energy: 52.508 (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: 371 Temperature: 1.200000 Total energy: -1235.670922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.670922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.991965 (E_RNA) where: Base-Base interactions energy: -912.400 where: short stacking energy: -379.032 Base-Backbone interact. energy: -2.119 local terms energy: -368.472784 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -110.025 Dist. restrs. and SS energy: 47.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1165.987909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.987909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.372340 (E_RNA) where: Base-Base interactions energy: -877.730 where: short stacking energy: -357.795 Base-Backbone interact. energy: 4.956 local terms energy: -339.598345 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -105.871 Dist. restrs. and SS energy: 46.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1076.909605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.909605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.414127 (E_RNA) where: Base-Base interactions energy: -767.878 where: short stacking energy: -307.064 Base-Backbone interact. energy: -1.174 local terms energy: -347.361410 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -78.855 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -96.824 Dist. restrs. and SS energy: 39.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1057.264750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.264750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.661953 (E_RNA) where: Base-Base interactions energy: -754.822 where: short stacking energy: -317.864 Base-Backbone interact. energy: 0.596 local terms energy: -345.436613 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -60.112 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -103.138 Dist. restrs. and SS energy: 42.397 (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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1433.646311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.646311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.155055 (E_RNA) where: Base-Base interactions energy: -1032.668 where: short stacking energy: -414.216 Base-Backbone interact. energy: -3.158 local terms energy: -447.329081 where: bonds (distance) C4'-P energy: -77.696 bonds (distance) P-C4' energy: -82.728 flat angles C4'-P-C4' energy: -89.913 flat angles P-C4'-P energy: -63.020 tors. eta vs tors. theta energy: -133.972 Dist. restrs. and SS energy: 49.509 (S_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: 372 Temperature: 0.950000 Total energy: -1381.262406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.262406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.631677 (E_RNA) where: Base-Base interactions energy: -1014.752 where: short stacking energy: -419.315 Base-Backbone interact. energy: -1.970 local terms energy: -417.909607 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -86.831 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -55.143 tors. eta vs tors. theta energy: -120.739 Dist. restrs. and SS energy: 53.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1360.103424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.103424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.679536 (E_RNA) where: Base-Base interactions energy: -995.628 where: short stacking energy: -388.036 Base-Backbone interact. energy: -0.999 local terms energy: -413.053110 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -82.310 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -120.365 Dist. restrs. and SS energy: 49.576 (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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1354.395323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.395323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.495395 (E_RNA) where: Base-Base interactions energy: -1003.308 where: short stacking energy: -409.650 Base-Backbone interact. energy: -4.387 local terms energy: -400.800093 where: bonds (distance) C4'-P energy: -75.759 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -54.788 tors. eta vs tors. theta energy: -128.580 Dist. restrs. and SS energy: 54.100 (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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1324.754537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.754537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.391924 (E_RNA) where: Base-Base interactions energy: -978.188 where: short stacking energy: -384.663 Base-Backbone interact. energy: 1.166 local terms energy: -390.370533 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -87.574 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -118.700 Dist. restrs. and SS energy: 42.637 (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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1265.781337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.781337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.582142 (E_RNA) where: Base-Base interactions energy: -937.555 where: short stacking energy: -367.120 Base-Backbone interact. energy: -1.921 local terms energy: -374.106105 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -111.598 Dist. restrs. and SS energy: 47.801 (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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1232.903012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.903012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.140379 (E_RNA) where: Base-Base interactions energy: -888.607 where: short stacking energy: -373.593 Base-Backbone interact. energy: -2.749 local terms energy: -381.783760 where: bonds (distance) C4'-P energy: -75.632 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -78.309 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -112.559 Dist. restrs. and SS energy: 40.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1166.027315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.027315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.773442 (E_RNA) where: Base-Base interactions energy: -855.836 where: short stacking energy: -337.290 Base-Backbone interact. energy: -0.582 local terms energy: -355.356145 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -75.781 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -102.482 Dist. restrs. and SS energy: 45.746 (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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1090.863059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.863059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.554877 (E_RNA) where: Base-Base interactions energy: -773.768 where: short stacking energy: -314.050 Base-Backbone interact. energy: -0.762 local terms energy: -349.025609 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -75.594 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -101.524 Dist. restrs. and SS energy: 32.692 (S_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: 372 Temperature: 1.350000 Total energy: -1025.449872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.449872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.259154 (E_RNA) where: Base-Base interactions energy: -733.136 where: short stacking energy: -304.064 Base-Backbone interact. energy: -0.173 local terms energy: -331.950346 where: bonds (distance) C4'-P energy: -66.879 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -96.284 Dist. restrs. and SS energy: 39.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1428.803295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.803295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.020032 (E_RNA) where: Base-Base interactions energy: -1037.961 where: short stacking energy: -436.483 Base-Backbone interact. energy: -0.456 local terms energy: -440.602729 where: bonds (distance) C4'-P energy: -80.502 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -95.335 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -132.499 Dist. restrs. and SS energy: 50.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1415.814091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.814091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.974691 (E_RNA) where: Base-Base interactions energy: -1008.976 where: short stacking energy: -410.846 Base-Backbone interact. energy: -2.656 local terms energy: -448.342925 where: bonds (distance) C4'-P energy: -79.416 bonds (distance) P-C4' energy: -81.850 flat angles C4'-P-C4' energy: -91.065 flat angles P-C4'-P energy: -65.442 tors. eta vs tors. theta energy: -130.570 Dist. restrs. and SS energy: 44.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1378.669102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.669102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.554401 (E_RNA) where: Base-Base interactions energy: -1009.916 where: short stacking energy: -398.089 Base-Backbone interact. energy: -1.867 local terms energy: -416.771602 where: bonds (distance) C4'-P energy: -78.351 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -90.404 flat angles P-C4'-P energy: -60.604 tors. eta vs tors. theta energy: -121.015 Dist. restrs. and SS energy: 49.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1342.563847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.563847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.166367 (E_RNA) where: Base-Base interactions energy: -967.906 where: short stacking energy: -403.372 Base-Backbone interact. energy: -0.802 local terms energy: -416.458397 where: bonds (distance) C4'-P energy: -84.528 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -126.335 Dist. restrs. and SS energy: 42.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1328.504721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.504721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.218648 (E_RNA) where: Base-Base interactions energy: -982.140 where: short stacking energy: -412.559 Base-Backbone interact. energy: 0.798 local terms energy: -396.876627 where: bonds (distance) C4'-P energy: -72.090 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -91.106 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -127.524 Dist. restrs. and SS energy: 49.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1277.991380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.991380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.701362 (E_RNA) where: Base-Base interactions energy: -957.066 where: short stacking energy: -380.046 Base-Backbone interact. energy: 0.436 local terms energy: -377.071657 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -70.907 flat angles C4'-P-C4' energy: -84.119 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -110.786 Dist. restrs. and SS energy: 55.710 (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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1229.696890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.696890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.231389 (E_RNA) where: Base-Base interactions energy: -868.390 where: short stacking energy: -369.078 Base-Backbone interact. energy: 0.766 local terms energy: -407.607768 where: bonds (distance) C4'-P energy: -79.188 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -116.626 Dist. restrs. and SS energy: 45.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1191.022175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.022175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.262462 (E_RNA) where: Base-Base interactions energy: -871.187 where: short stacking energy: -359.402 Base-Backbone interact. energy: -0.062 local terms energy: -366.013272 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -77.058 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 46.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1094.668897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.668897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.757865 (E_RNA) where: Base-Base interactions energy: -786.703 where: short stacking energy: -314.543 Base-Backbone interact. energy: 0.083 local terms energy: -347.137258 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -98.885 Dist. restrs. and SS energy: 39.089 (S_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: 373 Temperature: 1.350000 Total energy: -1049.149280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.149280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.859414 (E_RNA) where: Base-Base interactions energy: -780.322 where: short stacking energy: -310.898 Base-Backbone interact. energy: -0.669 local terms energy: -312.868352 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -91.862 Dist. restrs. and SS energy: 44.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1425.974810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.974810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.720239 (E_RNA) where: Base-Base interactions energy: -1029.704 where: short stacking energy: -431.318 Base-Backbone interact. energy: -1.274 local terms energy: -441.741749 where: bonds (distance) C4'-P energy: -82.181 bonds (distance) P-C4' energy: -86.938 flat angles C4'-P-C4' energy: -90.708 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -126.601 Dist. restrs. and SS energy: 46.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1398.495605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.495605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.665756 (E_RNA) where: Base-Base interactions energy: -1016.579 where: short stacking energy: -425.797 Base-Backbone interact. energy: -0.772 local terms energy: -423.314831 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -77.611 flat angles C4'-P-C4' energy: -86.557 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -129.174 Dist. restrs. and SS energy: 42.170 (S_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: 374 Temperature: 1.000000 Total energy: -1362.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.336249 (E_RNA) where: Base-Base interactions energy: -976.667 where: short stacking energy: -405.216 Base-Backbone interact. energy: -0.299 local terms energy: -428.370299 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -79.321 flat angles C4'-P-C4' energy: -85.135 flat angles P-C4'-P energy: -64.349 tors. eta vs tors. theta energy: -127.249 Dist. restrs. and SS energy: 43.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1347.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.473714 (E_RNA) where: Base-Base interactions energy: -982.312 where: short stacking energy: -416.851 Base-Backbone interact. energy: -1.013 local terms energy: -423.148447 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -88.299 flat angles P-C4'-P energy: -62.601 tors. eta vs tors. theta energy: -121.132 Dist. restrs. and SS energy: 59.197 (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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1318.476381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.476381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.465357 (E_RNA) where: Base-Base interactions energy: -980.292 where: short stacking energy: -399.382 Base-Backbone interact. energy: -0.474 local terms energy: -395.699335 where: bonds (distance) C4'-P energy: -71.138 bonds (distance) P-C4' energy: -70.156 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -59.271 tors. eta vs tors. theta energy: -119.252 Dist. restrs. and SS energy: 57.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1286.674660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.905164 (E_RNA) where: Base-Base interactions energy: -947.211 where: short stacking energy: -387.583 Base-Backbone interact. energy: -2.153 local terms energy: -387.541063 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -85.332 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -117.471 Dist. restrs. and SS energy: 50.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1260.455723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.455723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.817031 (E_RNA) where: Base-Base interactions energy: -943.498 where: short stacking energy: -374.168 Base-Backbone interact. energy: -1.402 local terms energy: -363.916112 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -76.250 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -49.780 tors. eta vs tors. theta energy: -113.892 Dist. restrs. and SS energy: 48.361 (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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1180.684712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.684712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.290299 (E_RNA) where: Base-Base interactions energy: -854.817 where: short stacking energy: -364.268 Base-Backbone interact. energy: -3.646 local terms energy: -370.827235 where: bonds (distance) C4'-P energy: -73.577 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -80.085 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -108.193 Dist. restrs. and SS energy: 48.606 (S_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: 374 Temperature: 1.300000 Total energy: -1085.703749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.703749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.545433 (E_RNA) where: Base-Base interactions energy: -772.515 where: short stacking energy: -302.747 Base-Backbone interact. energy: -0.470 local terms energy: -355.560496 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -57.478 tors. eta vs tors. theta energy: -91.935 Dist. restrs. and SS energy: 42.842 (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: 374 Temperature: 1.350000 Total energy: -1074.107689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.107689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.982274 (E_RNA) where: Base-Base interactions energy: -789.544 where: short stacking energy: -324.327 Base-Backbone interact. energy: 0.713 local terms energy: -330.151186 where: bonds (distance) C4'-P energy: -70.949 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -94.731 Dist. restrs. and SS energy: 44.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1417.144475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.144475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.014242 (E_RNA) where: Base-Base interactions energy: -1036.960 where: short stacking energy: -428.513 Base-Backbone interact. energy: -1.491 local terms energy: -428.563256 where: bonds (distance) C4'-P energy: -85.886 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -87.580 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -135.902 Dist. restrs. and SS energy: 49.870 (S_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: 375 Temperature: 0.950000 Total energy: -1394.763889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.763889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.870105 (E_RNA) where: Base-Base interactions energy: -1003.027 where: short stacking energy: -409.571 Base-Backbone interact. energy: -3.050 local terms energy: -434.793068 where: bonds (distance) C4'-P energy: -70.919 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -89.284 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -136.196 Dist. restrs. and SS energy: 46.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1367.187752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.187752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.970138 (E_RNA) where: Base-Base interactions energy: -991.193 where: short stacking energy: -418.161 Base-Backbone interact. energy: 0.426 local terms energy: -419.203519 where: bonds (distance) C4'-P energy: -78.874 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -83.192 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -129.244 Dist. restrs. and SS energy: 42.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1324.544342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.544342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.121760 (E_RNA) where: Base-Base interactions energy: -976.443 where: short stacking energy: -397.035 Base-Backbone interact. energy: -1.911 local terms energy: -395.767537 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -82.787 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -120.725 Dist. restrs. and SS energy: 49.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1335.010920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.167867 (E_RNA) where: Base-Base interactions energy: -989.137 where: short stacking energy: -409.791 Base-Backbone interact. energy: -2.223 local terms energy: -395.808398 where: bonds (distance) C4'-P energy: -79.135 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -63.038 tors. eta vs tors. theta energy: -124.955 Dist. restrs. and SS energy: 52.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1278.531810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.531810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.305680 (E_RNA) where: Base-Base interactions energy: -952.167 where: short stacking energy: -382.870 Base-Backbone interact. energy: -0.669 local terms energy: -377.470094 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -125.905 Dist. restrs. and SS energy: 51.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1258.109899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.109899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.961163 (E_RNA) where: Base-Base interactions energy: -906.577 where: short stacking energy: -369.184 Base-Backbone interact. energy: -0.502 local terms energy: -394.881672 where: bonds (distance) C4'-P energy: -71.589 bonds (distance) P-C4' energy: -76.123 flat angles C4'-P-C4' energy: -85.248 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -113.246 Dist. restrs. and SS energy: 43.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1171.759245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.759245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.092316 (E_RNA) where: Base-Base interactions energy: -863.587 where: short stacking energy: -371.450 Base-Backbone interact. energy: 2.539 local terms energy: -364.044869 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -77.161 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -101.368 Dist. restrs. and SS energy: 53.333 (S_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: 375 Temperature: 1.300000 Total energy: -1127.745910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.745910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.738515 (E_RNA) where: Base-Base interactions energy: -829.429 where: short stacking energy: -327.738 Base-Backbone interact. energy: 1.556 local terms energy: -344.865183 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -64.893 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: 44.993 (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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1029.325293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.325293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.476569 (E_RNA) where: Base-Base interactions energy: -777.049 where: short stacking energy: -318.303 Base-Backbone interact. energy: -1.117 local terms energy: -307.311067 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -95.230 Dist. restrs. and SS energy: 56.151 (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: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1413.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.707070 (E_RNA) where: Base-Base interactions energy: -1024.165 where: short stacking energy: -434.248 Base-Backbone interact. energy: -4.075 local terms energy: -433.467417 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -74.382 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -131.822 Dist. restrs. and SS energy: 48.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1409.135958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.135958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.836324 (E_RNA) where: Base-Base interactions energy: -1024.420 where: short stacking energy: -423.212 Base-Backbone interact. energy: -1.727 local terms energy: -428.689263 where: bonds (distance) C4'-P energy: -77.262 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -92.039 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -135.017 Dist. restrs. and SS energy: 45.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1371.986923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.986923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.324693 (E_RNA) where: Base-Base interactions energy: -994.104 where: short stacking energy: -402.383 Base-Backbone interact. energy: -3.286 local terms energy: -424.934269 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -82.122 flat angles C4'-P-C4' energy: -90.811 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -122.944 Dist. restrs. and SS energy: 50.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1355.839571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.839571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.063017 (E_RNA) where: Base-Base interactions energy: -992.912 where: short stacking energy: -422.852 Base-Backbone interact. energy: -1.963 local terms energy: -412.187258 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -131.402 Dist. restrs. and SS energy: 51.223 (S_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: 376 Temperature: 1.100000 Total energy: -1325.531059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.531059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.714961 (E_RNA) where: Base-Base interactions energy: -992.231 where: short stacking energy: -409.140 Base-Backbone interact. energy: -1.013 local terms energy: -382.470622 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -74.588 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -122.102 Dist. restrs. and SS energy: 50.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1277.740043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.740043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.056757 (E_RNA) where: Base-Base interactions energy: -936.915 where: short stacking energy: -370.360 Base-Backbone interact. energy: -1.572 local terms energy: -391.569457 where: bonds (distance) C4'-P energy: -64.191 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -58.824 tors. eta vs tors. theta energy: -118.574 Dist. restrs. and SS energy: 52.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1217.404045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.404045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.618145 (E_RNA) where: Base-Base interactions energy: -903.812 where: short stacking energy: -344.176 Base-Backbone interact. energy: -0.916 local terms energy: -356.890126 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -121.187 Dist. restrs. and SS energy: 44.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1185.067413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.234569 (E_RNA) where: Base-Base interactions energy: -879.517 where: short stacking energy: -357.536 Base-Backbone interact. energy: -2.607 local terms energy: -351.111054 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -109.686 Dist. restrs. and SS energy: 48.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1108.051328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.051328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.418052 (E_RNA) where: Base-Base interactions energy: -807.574 where: short stacking energy: -320.857 Base-Backbone interact. energy: -1.002 local terms energy: -347.841466 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -103.985 Dist. restrs. and SS energy: 48.367 (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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1058.987356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.987356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.162754 (E_RNA) where: Base-Base interactions energy: -783.067 where: short stacking energy: -310.727 Base-Backbone interact. energy: -0.932 local terms energy: -321.164416 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -87.415 Dist. restrs. and SS energy: 46.175 (S_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: 377 Temperature: 0.900000 Total energy: -1417.219413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.219413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.211235 (E_RNA) where: Base-Base interactions energy: -1018.269 where: short stacking energy: -420.325 Base-Backbone interact. energy: -2.110 local terms energy: -434.831473 where: bonds (distance) C4'-P energy: -80.886 bonds (distance) P-C4' energy: -76.477 flat angles C4'-P-C4' energy: -89.582 flat angles P-C4'-P energy: -58.546 tors. eta vs tors. theta energy: -129.341 Dist. restrs. and SS energy: 37.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1416.772080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.772080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.891773 (E_RNA) where: Base-Base interactions energy: -1023.578 where: short stacking energy: -411.649 Base-Backbone interact. energy: -2.999 local terms energy: -438.315206 where: bonds (distance) C4'-P energy: -80.486 bonds (distance) P-C4' energy: -81.771 flat angles C4'-P-C4' energy: -89.076 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -129.061 Dist. restrs. and SS energy: 48.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1357.305910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.305910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.338415 (E_RNA) where: Base-Base interactions energy: -987.407 where: short stacking energy: -389.882 Base-Backbone interact. energy: 0.306 local terms energy: -418.238229 where: bonds (distance) C4'-P energy: -71.518 bonds (distance) P-C4' energy: -74.171 flat angles C4'-P-C4' energy: -81.738 flat angles P-C4'-P energy: -66.065 tors. eta vs tors. theta energy: -124.746 Dist. restrs. and SS energy: 48.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1359.389751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.389751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.255006 (E_RNA) where: Base-Base interactions energy: -1003.097 where: short stacking energy: -414.084 Base-Backbone interact. energy: -3.261 local terms energy: -402.896811 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -83.879 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -127.304 Dist. restrs. and SS energy: 49.865 (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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1299.631892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.631892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.087282 (E_RNA) where: Base-Base interactions energy: -958.952 where: short stacking energy: -410.994 Base-Backbone interact. energy: -1.406 local terms energy: -389.729086 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -94.460 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -114.843 Dist. restrs. and SS energy: 50.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1309.119701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.119701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.927678 (E_RNA) where: Base-Base interactions energy: -965.685 where: short stacking energy: -393.747 Base-Backbone interact. energy: -1.394 local terms energy: -394.848700 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -85.012 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -121.977 Dist. restrs. and SS energy: 52.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1217.561252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.561252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.274392 (E_RNA) where: Base-Base interactions energy: -919.340 where: short stacking energy: -375.365 Base-Backbone interact. energy: -0.405 local terms energy: -345.529011 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -118.290 Dist. restrs. and SS energy: 47.713 (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: 377 Temperature: 1.250000 Total energy: -1187.301766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.301766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.190080 (E_RNA) where: Base-Base interactions energy: -886.088 where: short stacking energy: -354.557 Base-Backbone interact. energy: -1.062 local terms energy: -349.040922 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -106.903 Dist. restrs. and SS energy: 48.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1126.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.840896 (E_RNA) where: Base-Base interactions energy: -830.258 where: short stacking energy: -337.864 Base-Backbone interact. energy: 0.094 local terms energy: -345.676257 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -109.286 Dist. restrs. and SS energy: 49.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1016.193797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.193797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.657893 (E_RNA) where: Base-Base interactions energy: -746.671 where: short stacking energy: -293.579 Base-Backbone interact. energy: -0.810 local terms energy: -316.176674 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -71.725 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 47.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1434.436413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.436413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.675142 (E_RNA) where: Base-Base interactions energy: -1030.302 where: short stacking energy: -437.708 Base-Backbone interact. energy: -2.326 local terms energy: -457.046879 where: bonds (distance) C4'-P energy: -82.937 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -98.474 flat angles P-C4'-P energy: -66.780 tors. eta vs tors. theta energy: -128.062 Dist. restrs. and SS energy: 55.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1391.588240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.588240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.069281 (E_RNA) where: Base-Base interactions energy: -1002.700 where: short stacking energy: -419.257 Base-Backbone interact. energy: -1.100 local terms energy: -435.269217 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -83.663 flat angles C4'-P-C4' energy: -92.583 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -131.176 Dist. restrs. and SS energy: 47.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1349.912807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.912807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.469213 (E_RNA) where: Base-Base interactions energy: -980.370 where: short stacking energy: -407.530 Base-Backbone interact. energy: -0.554 local terms energy: -416.545614 where: bonds (distance) C4'-P energy: -72.367 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -83.841 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -122.627 Dist. restrs. and SS energy: 47.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1303.480440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.480440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.221110 (E_RNA) where: Base-Base interactions energy: -969.256 where: short stacking energy: -378.815 Base-Backbone interact. energy: -2.957 local terms energy: -383.008722 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -73.489 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -116.614 Dist. restrs. and SS energy: 51.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1321.650296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.650296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.323789 (E_RNA) where: Base-Base interactions energy: -969.159 where: short stacking energy: -385.453 Base-Backbone interact. energy: 0.836 local terms energy: -406.001274 where: bonds (distance) C4'-P energy: -68.096 bonds (distance) P-C4' energy: -74.981 flat angles C4'-P-C4' energy: -86.186 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -124.334 Dist. restrs. and SS energy: 52.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1298.542475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.542475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.385883 (E_RNA) where: Base-Base interactions energy: -962.091 where: short stacking energy: -399.271 Base-Backbone interact. energy: -0.962 local terms energy: -386.332863 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -80.475 flat angles P-C4'-P energy: -59.394 tors. eta vs tors. theta energy: -123.673 Dist. restrs. and SS energy: 50.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1221.221993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.221993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.234115 (E_RNA) where: Base-Base interactions energy: -903.061 where: short stacking energy: -371.544 Base-Backbone interact. energy: -1.072 local terms energy: -364.101373 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -73.016 flat angles C4'-P-C4' energy: -75.233 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -112.606 Dist. restrs. and SS energy: 47.012 (S_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: 378 Temperature: 1.250000 Total energy: -1173.605258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.605258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.328696 (E_RNA) where: Base-Base interactions energy: -844.033 where: short stacking energy: -340.610 Base-Backbone interact. energy: 0.850 local terms energy: -376.145737 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -106.119 Dist. restrs. and SS energy: 45.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1104.602065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.602065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.117598 (E_RNA) where: Base-Base interactions energy: -797.599 where: short stacking energy: -315.639 Base-Backbone interact. energy: -0.784 local terms energy: -353.734885 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -101.197 Dist. restrs. and SS energy: 47.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1038.742555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.742555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.003500 (E_RNA) where: Base-Base interactions energy: -757.591 where: short stacking energy: -316.867 Base-Backbone interact. energy: -1.108 local terms energy: -329.304892 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -96.076 Dist. restrs. and SS energy: 49.261 (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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1424.823957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.823957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.321741 (E_RNA) where: Base-Base interactions energy: -1032.451 where: short stacking energy: -421.671 Base-Backbone interact. energy: -0.706 local terms energy: -440.163995 where: bonds (distance) C4'-P energy: -78.923 bonds (distance) P-C4' energy: -81.197 flat angles C4'-P-C4' energy: -92.022 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -133.128 Dist. restrs. and SS energy: 48.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1375.485436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.485436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.954718 (E_RNA) where: Base-Base interactions energy: -988.003 where: short stacking energy: -417.276 Base-Backbone interact. energy: 0.557 local terms energy: -436.508700 where: bonds (distance) C4'-P energy: -76.021 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -92.075 flat angles P-C4'-P energy: -64.548 tors. eta vs tors. theta energy: -125.894 Dist. restrs. and SS energy: 48.469 (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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1347.611219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.611219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.233660 (E_RNA) where: Base-Base interactions energy: -982.355 where: short stacking energy: -412.517 Base-Backbone interact. energy: -1.271 local terms energy: -413.607236 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -61.015 tors. eta vs tors. theta energy: -126.589 Dist. restrs. and SS energy: 49.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1315.577041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.577041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.849073 (E_RNA) where: Base-Base interactions energy: -965.932 where: short stacking energy: -401.202 Base-Backbone interact. energy: 1.120 local terms energy: -404.037291 where: bonds (distance) C4'-P energy: -75.951 bonds (distance) P-C4' energy: -76.052 flat angles C4'-P-C4' energy: -83.066 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -112.655 Dist. restrs. and SS energy: 53.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1301.972283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.972283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.137572 (E_RNA) where: Base-Base interactions energy: -957.114 where: short stacking energy: -392.345 Base-Backbone interact. energy: -2.615 local terms energy: -389.408756 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -122.721 Dist. restrs. and SS energy: 47.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1266.038356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.038356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.407047 (E_RNA) where: Base-Base interactions energy: -917.633 where: short stacking energy: -382.740 Base-Backbone interact. energy: 1.063 local terms energy: -396.837000 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -71.614 flat angles C4'-P-C4' energy: -92.760 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -125.175 Dist. restrs. and SS energy: 47.369 (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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1260.284481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.284481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.675883 (E_RNA) where: Base-Base interactions energy: -911.667 where: short stacking energy: -370.254 Base-Backbone interact. energy: -2.170 local terms energy: -398.839195 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -88.153 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -117.589 Dist. restrs. and SS energy: 52.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1162.502467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.502467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.759396 (E_RNA) where: Base-Base interactions energy: -847.977 where: short stacking energy: -348.712 Base-Backbone interact. energy: -0.004 local terms energy: -346.778517 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -74.298 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -111.625 Dist. restrs. and SS energy: 32.257 (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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1132.018213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.018213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.319682 (E_RNA) where: Base-Base interactions energy: -838.697 where: short stacking energy: -337.549 Base-Backbone interact. energy: -3.159 local terms energy: -335.464459 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -82.825 flat angles P-C4'-P energy: -49.941 tors. eta vs tors. theta energy: -97.075 Dist. restrs. and SS energy: 45.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1016.844320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.844320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.848513 (E_RNA) where: Base-Base interactions energy: -743.271 where: short stacking energy: -319.258 Base-Backbone interact. energy: -1.455 local terms energy: -314.122696 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -77.413 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: 42.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1436.102264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.102264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.789475 (E_RNA) where: Base-Base interactions energy: -1035.457 where: short stacking energy: -423.951 Base-Backbone interact. energy: -5.111 local terms energy: -449.220503 where: bonds (distance) C4'-P energy: -77.674 bonds (distance) P-C4' energy: -82.560 flat angles C4'-P-C4' energy: -93.460 flat angles P-C4'-P energy: -59.232 tors. eta vs tors. theta energy: -136.295 Dist. restrs. and SS energy: 53.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1395.992780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.992780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.661056 (E_RNA) where: Base-Base interactions energy: -1013.852 where: short stacking energy: -420.382 Base-Backbone interact. energy: -1.460 local terms energy: -427.348902 where: bonds (distance) C4'-P energy: -77.118 bonds (distance) P-C4' energy: -82.300 flat angles C4'-P-C4' energy: -80.667 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -132.414 Dist. restrs. and SS energy: 46.668 (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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1357.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.300853 (E_RNA) where: Base-Base interactions energy: -965.476 where: short stacking energy: -403.407 Base-Backbone interact. energy: -2.309 local terms energy: -433.516339 where: bonds (distance) C4'-P energy: -73.117 bonds (distance) P-C4' energy: -82.830 flat angles C4'-P-C4' energy: -85.388 flat angles P-C4'-P energy: -60.785 tors. eta vs tors. theta energy: -131.397 Dist. restrs. and SS energy: 43.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1322.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.429191 (E_RNA) where: Base-Base interactions energy: -975.799 where: short stacking energy: -393.527 Base-Backbone interact. energy: -0.876 local terms energy: -394.754447 where: bonds (distance) C4'-P energy: -76.814 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -119.588 Dist. restrs. and SS energy: 48.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1315.286935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.286935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.187401 (E_RNA) where: Base-Base interactions energy: -963.469 where: short stacking energy: -403.673 Base-Backbone interact. energy: -1.770 local terms energy: -400.948448 where: bonds (distance) C4'-P energy: -76.862 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -130.832 Dist. restrs. and SS energy: 50.900 (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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1287.316339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.316339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.974368 (E_RNA) where: Base-Base interactions energy: -946.908 where: short stacking energy: -361.341 Base-Backbone interact. energy: -0.629 local terms energy: -390.437419 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -70.629 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -121.189 Dist. restrs. and SS energy: 50.658 (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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1277.102186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.102186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.573922 (E_RNA) where: Base-Base interactions energy: -952.942 where: short stacking energy: -371.575 Base-Backbone interact. energy: -1.886 local terms energy: -376.746168 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -112.694 Dist. restrs. and SS energy: 54.472 (S_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: 380 Temperature: 1.250000 Total energy: -1148.460480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.460480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.728743 (E_RNA) where: Base-Base interactions energy: -842.880 where: short stacking energy: -354.325 Base-Backbone interact. energy: -1.088 local terms energy: -340.760740 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -105.707 Dist. restrs. and SS energy: 36.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1098.617957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.617957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.792278 (E_RNA) where: Base-Base interactions energy: -810.200 where: short stacking energy: -331.268 Base-Backbone interact. energy: -1.015 local terms energy: -329.577234 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -62.266 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -88.169 Dist. restrs. and SS energy: 42.174 (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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1069.796404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.796404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.184706 (E_RNA) where: Base-Base interactions energy: -810.741 where: short stacking energy: -326.555 Base-Backbone interact. energy: -0.072 local terms energy: -311.371588 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -86.418 Dist. restrs. and SS energy: 52.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1448.416536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.416536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.809161 (E_RNA) where: Base-Base interactions energy: -1043.845 where: short stacking energy: -437.172 Base-Backbone interact. energy: -5.464 local terms energy: -456.499909 where: bonds (distance) C4'-P energy: -79.755 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -94.659 flat angles P-C4'-P energy: -61.368 tors. eta vs tors. theta energy: -137.197 Dist. restrs. and SS energy: 57.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1379.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.262003 (E_RNA) where: Base-Base interactions energy: -1006.616 where: short stacking energy: -413.103 Base-Backbone interact. energy: -2.243 local terms energy: -413.403189 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -83.045 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -65.273 tors. eta vs tors. theta energy: -125.465 Dist. restrs. and SS energy: 42.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1374.931150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.931150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.868527 (E_RNA) where: Base-Base interactions energy: -1004.161 where: short stacking energy: -411.703 Base-Backbone interact. energy: -2.277 local terms energy: -412.430277 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -91.276 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -123.232 Dist. restrs. and SS energy: 43.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1338.078205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.078205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.907215 (E_RNA) where: Base-Base interactions energy: -967.924 where: short stacking energy: -394.643 Base-Backbone interact. energy: -3.182 local terms energy: -407.801471 where: bonds (distance) C4'-P energy: -78.682 bonds (distance) P-C4' energy: -70.975 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -119.225 Dist. restrs. and SS energy: 40.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1298.239401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.239401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.167198 (E_RNA) where: Base-Base interactions energy: -965.707 where: short stacking energy: -395.365 Base-Backbone interact. energy: -1.991 local terms energy: -382.468368 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -126.170 Dist. restrs. and SS energy: 51.928 (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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1286.939132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.939132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.133358 (E_RNA) where: Base-Base interactions energy: -953.771 where: short stacking energy: -398.729 Base-Backbone interact. energy: -1.591 local terms energy: -387.771305 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -53.055 tors. eta vs tors. theta energy: -120.029 Dist. restrs. and SS energy: 56.194 (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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1249.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.756622 (E_RNA) where: Base-Base interactions energy: -919.546 where: short stacking energy: -362.800 Base-Backbone interact. energy: -2.988 local terms energy: -377.222213 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -70.106 flat angles C4'-P-C4' energy: -81.051 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -109.121 Dist. restrs. and SS energy: 49.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1176.496523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.496523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.780163 (E_RNA) where: Base-Base interactions energy: -862.260 where: short stacking energy: -363.409 Base-Backbone interact. energy: 0.434 local terms energy: -360.954989 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -80.893 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 46.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1124.865595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.865595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.038172 (E_RNA) where: Base-Base interactions energy: -825.332 where: short stacking energy: -324.887 Base-Backbone interact. energy: 0.639 local terms energy: -343.344927 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 43.173 (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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1075.839497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.839497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.367518 (E_RNA) where: Base-Base interactions energy: -808.059 where: short stacking energy: -318.526 Base-Backbone interact. energy: -0.728 local terms energy: -315.581122 where: bonds (distance) C4'-P energy: -64.851 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -75.405 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -91.289 Dist. restrs. and SS energy: 48.528 (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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1402.143032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.143032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.573703 (E_RNA) where: Base-Base interactions energy: -1025.416 where: short stacking energy: -415.375 Base-Backbone interact. energy: -0.164 local terms energy: -414.993427 where: bonds (distance) C4'-P energy: -84.272 bonds (distance) P-C4' energy: -64.194 flat angles C4'-P-C4' energy: -85.577 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -122.882 Dist. restrs. and SS energy: 38.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1396.209455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.209455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.624056 (E_RNA) where: Base-Base interactions energy: -1030.856 where: short stacking energy: -416.615 Base-Backbone interact. energy: -4.547 local terms energy: -416.220549 where: bonds (distance) C4'-P energy: -69.235 bonds (distance) P-C4' energy: -68.606 flat angles C4'-P-C4' energy: -87.767 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -131.526 Dist. restrs. and SS energy: 55.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1363.787803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.787803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.278898 (E_RNA) where: Base-Base interactions energy: -977.732 where: short stacking energy: -419.249 Base-Backbone interact. energy: 1.059 local terms energy: -430.606330 where: bonds (distance) C4'-P energy: -78.852 bonds (distance) P-C4' energy: -78.818 flat angles C4'-P-C4' energy: -79.776 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -134.989 Dist. restrs. and SS energy: 43.491 (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: 382 Temperature: 1.050000 Total energy: -1316.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.543266 (E_RNA) where: Base-Base interactions energy: -970.296 where: short stacking energy: -383.829 Base-Backbone interact. energy: -1.817 local terms energy: -388.430998 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -89.160 flat angles P-C4'-P energy: -57.106 tors. eta vs tors. theta energy: -108.266 Dist. restrs. and SS energy: 43.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1329.994106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.994106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.857382 (E_RNA) where: Base-Base interactions energy: -977.869 where: short stacking energy: -413.894 Base-Backbone interact. energy: -2.553 local terms energy: -403.435293 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -74.397 flat angles C4'-P-C4' energy: -83.642 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -125.613 Dist. restrs. and SS energy: 53.863 (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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1292.077727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.077727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.664437 (E_RNA) where: Base-Base interactions energy: -952.492 where: short stacking energy: -388.820 Base-Backbone interact. energy: -1.504 local terms energy: -397.668117 where: bonds (distance) C4'-P energy: -71.701 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -122.423 Dist. restrs. and SS energy: 59.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1255.312095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.312095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.961541 (E_RNA) where: Base-Base interactions energy: -919.744 where: short stacking energy: -375.197 Base-Backbone interact. energy: -2.877 local terms energy: -382.340834 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -116.208 Dist. restrs. and SS energy: 49.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1217.852283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.852283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.814988 (E_RNA) where: Base-Base interactions energy: -904.199 where: short stacking energy: -368.114 Base-Backbone interact. energy: -1.678 local terms energy: -363.937622 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -72.426 flat angles C4'-P-C4' energy: -77.580 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -119.626 Dist. restrs. and SS energy: 51.963 (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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1080.708331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.708331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.682361 (E_RNA) where: Base-Base interactions energy: -805.489 where: short stacking energy: -310.503 Base-Backbone interact. energy: -0.608 local terms energy: -331.584623 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -78.806 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -98.448 Dist. restrs. and SS energy: 56.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1085.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.404997 (E_RNA) where: Base-Base interactions energy: -815.039 where: short stacking energy: -319.185 Base-Backbone interact. energy: 0.241 local terms energy: -316.607902 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -76.827 flat angles P-C4'-P energy: -50.293 tors. eta vs tors. theta energy: -93.400 Dist. restrs. and SS energy: 45.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1423.522658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.522658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.820146 (E_RNA) where: Base-Base interactions energy: -1034.918 where: short stacking energy: -418.174 Base-Backbone interact. energy: -0.876 local terms energy: -433.026092 where: bonds (distance) C4'-P energy: -82.833 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -86.076 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -132.744 Dist. restrs. and SS energy: 45.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1397.203290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.203290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.043839 (E_RNA) where: Base-Base interactions energy: -1029.750 where: short stacking energy: -407.283 Base-Backbone interact. energy: -2.338 local terms energy: -418.955928 where: bonds (distance) C4'-P energy: -65.570 bonds (distance) P-C4' energy: -79.972 flat angles C4'-P-C4' energy: -89.524 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -128.804 Dist. restrs. and SS energy: 53.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1355.660451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.660451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.651200 (E_RNA) where: Base-Base interactions energy: -992.877 where: short stacking energy: -406.664 Base-Backbone interact. energy: -1.227 local terms energy: -404.546911 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -63.195 tors. eta vs tors. theta energy: -121.684 Dist. restrs. and SS energy: 42.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1337.792326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.792326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.319788 (E_RNA) where: Base-Base interactions energy: -980.903 where: short stacking energy: -390.196 Base-Backbone interact. energy: -2.846 local terms energy: -394.570790 where: bonds (distance) C4'-P energy: -75.496 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -79.503 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -115.724 Dist. restrs. and SS energy: 40.527 (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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1303.628054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.628054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.267411 (E_RNA) where: Base-Base interactions energy: -972.841 where: short stacking energy: -399.448 Base-Backbone interact. energy: -0.115 local terms energy: -380.311003 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -113.367 Dist. restrs. and SS energy: 49.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1260.139151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.139151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.746657 (E_RNA) where: Base-Base interactions energy: -918.709 where: short stacking energy: -381.639 Base-Backbone interact. energy: -3.059 local terms energy: -386.978888 where: bonds (distance) C4'-P energy: -76.578 bonds (distance) P-C4' energy: -82.475 flat angles C4'-P-C4' energy: -80.421 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -110.636 Dist. restrs. and SS energy: 48.608 (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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1238.997137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.997137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.520748 (E_RNA) where: Base-Base interactions energy: -925.421 where: short stacking energy: -367.475 Base-Backbone interact. energy: -0.896 local terms energy: -371.203473 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -113.880 Dist. restrs. and SS energy: 58.524 (S_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: 383 Temperature: 1.250000 Total energy: -1172.760096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.760096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.449764 (E_RNA) where: Base-Base interactions energy: -866.286 where: short stacking energy: -345.927 Base-Backbone interact. energy: -1.377 local terms energy: -351.787212 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -103.926 Dist. restrs. and SS energy: 46.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1128.404296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.404296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.362463 (E_RNA) where: Base-Base interactions energy: -826.856 where: short stacking energy: -347.833 Base-Backbone interact. energy: -0.654 local terms energy: -346.852295 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -53.908 tors. eta vs tors. theta energy: -99.363 Dist. restrs. and SS energy: 45.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1076.618420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.618420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.873409 (E_RNA) where: Base-Base interactions energy: -818.587 where: short stacking energy: -328.664 Base-Backbone interact. energy: -1.211 local terms energy: -305.075662 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: 48.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1436.650154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.650154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.402140 (E_RNA) where: Base-Base interactions energy: -1039.787 where: short stacking energy: -411.699 Base-Backbone interact. energy: -2.678 local terms energy: -440.937389 where: bonds (distance) C4'-P energy: -81.621 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -91.186 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -136.242 Dist. restrs. and SS energy: 46.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1381.784868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.784868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.343534 (E_RNA) where: Base-Base interactions energy: -1027.095 where: short stacking energy: -407.259 Base-Backbone interact. energy: -4.134 local terms energy: -403.115186 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -131.124 Dist. restrs. and SS energy: 52.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1353.730171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.730171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.860065 (E_RNA) where: Base-Base interactions energy: -994.720 where: short stacking energy: -408.519 Base-Backbone interact. energy: -1.153 local terms energy: -405.987127 where: bonds (distance) C4'-P energy: -72.323 bonds (distance) P-C4' energy: -80.214 flat angles C4'-P-C4' energy: -86.483 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -118.234 Dist. restrs. and SS energy: 48.130 (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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1353.357875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.357875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.902341 (E_RNA) where: Base-Base interactions energy: -993.933 where: short stacking energy: -404.476 Base-Backbone interact. energy: 0.208 local terms energy: -404.177391 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -73.146 flat angles C4'-P-C4' energy: -83.343 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -129.298 Dist. restrs. and SS energy: 44.544 (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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1316.264102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.264102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.303577 (E_RNA) where: Base-Base interactions energy: -974.188 where: short stacking energy: -406.759 Base-Backbone interact. energy: 0.301 local terms energy: -397.416694 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -89.737 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -132.330 Dist. restrs. and SS energy: 55.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1283.444899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.444899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.078560 (E_RNA) where: Base-Base interactions energy: -944.251 where: short stacking energy: -375.308 Base-Backbone interact. energy: -3.763 local terms energy: -381.065187 where: bonds (distance) C4'-P energy: -68.133 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -76.479 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -117.800 Dist. restrs. and SS energy: 45.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1258.105546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.105546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.311127 (E_RNA) where: Base-Base interactions energy: -944.747 where: short stacking energy: -389.128 Base-Backbone interact. energy: 2.191 local terms energy: -367.754899 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -112.794 Dist. restrs. and SS energy: 52.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1176.795691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.795691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.384565 (E_RNA) where: Base-Base interactions energy: -839.686 where: short stacking energy: -343.210 Base-Backbone interact. energy: -0.962 local terms energy: -373.736559 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -76.878 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -99.898 Dist. restrs. and SS energy: 37.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1116.279680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.279680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.499344 (E_RNA) where: Base-Base interactions energy: -812.142 where: short stacking energy: -326.693 Base-Backbone interact. energy: -2.141 local terms energy: -336.216316 where: bonds (distance) C4'-P energy: -75.694 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -109.248 Dist. restrs. and SS energy: 34.220 (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: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1052.049928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.049928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.584000 (E_RNA) where: Base-Base interactions energy: -800.073 where: short stacking energy: -298.368 Base-Backbone interact. energy: 0.422 local terms energy: -286.932505 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -82.135 Dist. restrs. and SS energy: 34.534 (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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1423.529898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.529898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.728478 (E_RNA) where: Base-Base interactions energy: -1046.449 where: short stacking energy: -430.552 Base-Backbone interact. energy: -2.636 local terms energy: -423.643678 where: bonds (distance) C4'-P energy: -77.099 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -89.927 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -134.436 Dist. restrs. and SS energy: 49.199 (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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1402.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.941196 (E_RNA) where: Base-Base interactions energy: -1028.439 where: short stacking energy: -414.433 Base-Backbone interact. energy: -1.930 local terms energy: -429.572335 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -82.124 flat angles C4'-P-C4' energy: -86.344 flat angles P-C4'-P energy: -62.155 tors. eta vs tors. theta energy: -124.216 Dist. restrs. and SS energy: 56.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1367.495135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.495135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.624905 (E_RNA) where: Base-Base interactions energy: -984.942 where: short stacking energy: -417.893 Base-Backbone interact. energy: -0.917 local terms energy: -426.765601 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -88.183 flat angles P-C4'-P energy: -59.704 tors. eta vs tors. theta energy: -132.921 Dist. restrs. and SS energy: 45.130 (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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1355.981346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.981346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.187526 (E_RNA) where: Base-Base interactions energy: -965.748 where: short stacking energy: -404.084 Base-Backbone interact. energy: -3.095 local terms energy: -436.345176 where: bonds (distance) C4'-P energy: -75.514 bonds (distance) P-C4' energy: -75.977 flat angles C4'-P-C4' energy: -86.679 flat angles P-C4'-P energy: -69.219 tors. eta vs tors. theta energy: -128.957 Dist. restrs. and SS energy: 49.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1306.201374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.201374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.989856 (E_RNA) where: Base-Base interactions energy: -938.624 where: short stacking energy: -404.733 Base-Backbone interact. energy: -2.588 local terms energy: -411.778161 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -75.754 flat angles C4'-P-C4' energy: -86.005 flat angles P-C4'-P energy: -52.483 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: 46.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1320.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.610695 (E_RNA) where: Base-Base interactions energy: -976.971 where: short stacking energy: -407.553 Base-Backbone interact. energy: 0.763 local terms energy: -402.402691 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -67.138 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -122.833 Dist. restrs. and SS energy: 58.278 (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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1245.600202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.600202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.360864 (E_RNA) where: Base-Base interactions energy: -932.121 where: short stacking energy: -379.773 Base-Backbone interact. energy: -1.336 local terms energy: -365.903681 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -111.278 Dist. restrs. and SS energy: 53.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1182.602631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.602631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.986362 (E_RNA) where: Base-Base interactions energy: -865.976 where: short stacking energy: -369.697 Base-Backbone interact. energy: 0.903 local terms energy: -363.913026 where: bonds (distance) C4'-P energy: -70.039 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -72.980 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -103.286 Dist. restrs. and SS energy: 46.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1122.391995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.391995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.890981 (E_RNA) where: Base-Base interactions energy: -820.030 where: short stacking energy: -334.541 Base-Backbone interact. energy: -1.563 local terms energy: -339.297372 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -101.098 Dist. restrs. and SS energy: 38.499 (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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1035.042125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.042125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.421375 (E_RNA) where: Base-Base interactions energy: -773.921 where: short stacking energy: -317.244 Base-Backbone interact. energy: 0.761 local terms energy: -307.260814 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -85.345 Dist. restrs. and SS energy: 45.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1400.910351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.910351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.102592 (E_RNA) where: Base-Base interactions energy: -1027.442 where: short stacking energy: -401.299 Base-Backbone interact. energy: -0.057 local terms energy: -417.603246 where: bonds (distance) C4'-P energy: -75.678 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -66.625 tors. eta vs tors. theta energy: -124.155 Dist. restrs. and SS energy: 44.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1412.610434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.610434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.751263 (E_RNA) where: Base-Base interactions energy: -1058.732 where: short stacking energy: -443.627 Base-Backbone interact. energy: -3.324 local terms energy: -406.694920 where: bonds (distance) C4'-P energy: -74.130 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -83.729 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -130.134 Dist. restrs. and SS energy: 56.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1404.439151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.439151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.063796 (E_RNA) where: Base-Base interactions energy: -1028.068 where: short stacking energy: -422.908 Base-Backbone interact. energy: -1.134 local terms energy: -424.862390 where: bonds (distance) C4'-P energy: -74.087 bonds (distance) P-C4' energy: -73.649 flat angles C4'-P-C4' energy: -89.915 flat angles P-C4'-P energy: -60.110 tors. eta vs tors. theta energy: -127.101 Dist. restrs. and SS energy: 49.625 (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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1332.702499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.702499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.364512 (E_RNA) where: Base-Base interactions energy: -971.603 where: short stacking energy: -391.872 Base-Backbone interact. energy: -0.595 local terms energy: -409.166849 where: bonds (distance) C4'-P energy: -77.237 bonds (distance) P-C4' energy: -77.396 flat angles C4'-P-C4' energy: -73.136 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -124.771 Dist. restrs. and SS energy: 48.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1289.513449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.513449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.327063 (E_RNA) where: Base-Base interactions energy: -946.720 where: short stacking energy: -390.325 Base-Backbone interact. energy: -2.020 local terms energy: -385.586851 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -80.479 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -129.170 Dist. restrs. and SS energy: 44.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1287.812744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.812744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.757289 (E_RNA) where: Base-Base interactions energy: -948.114 where: short stacking energy: -382.833 Base-Backbone interact. energy: 5.850 local terms energy: -398.493299 where: bonds (distance) C4'-P energy: -75.466 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -122.952 Dist. restrs. and SS energy: 52.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1226.564637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.564637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.450722 (E_RNA) where: Base-Base interactions energy: -909.654 where: short stacking energy: -389.588 Base-Backbone interact. energy: -1.892 local terms energy: -367.904351 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -123.311 Dist. restrs. and SS energy: 52.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1169.471704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.471704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.907890 (E_RNA) where: Base-Base interactions energy: -853.817 where: short stacking energy: -341.820 Base-Backbone interact. energy: -2.869 local terms energy: -348.222169 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -73.085 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -120.574 Dist. restrs. and SS energy: 35.436 (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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1170.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.765564 (E_RNA) where: Base-Base interactions energy: -839.976 where: short stacking energy: -347.977 Base-Backbone interact. energy: -1.739 local terms energy: -365.050888 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -101.981 Dist. restrs. and SS energy: 36.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1025.941458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.941458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.835507 (E_RNA) where: Base-Base interactions energy: -756.717 where: short stacking energy: -304.760 Base-Backbone interact. energy: 1.009 local terms energy: -317.127003 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 46.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1407.943056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.943056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.805870 (E_RNA) where: Base-Base interactions energy: -1025.553 where: short stacking energy: -429.348 Base-Backbone interact. energy: -2.296 local terms energy: -421.956955 where: bonds (distance) C4'-P energy: -79.804 bonds (distance) P-C4' energy: -70.576 flat angles C4'-P-C4' energy: -92.239 flat angles P-C4'-P energy: -54.687 tors. eta vs tors. theta energy: -124.650 Dist. restrs. and SS energy: 41.863 (S_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: 387 Temperature: 0.950000 Total energy: -1387.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.109626 (E_RNA) where: Base-Base interactions energy: -1016.566 where: short stacking energy: -401.409 Base-Backbone interact. energy: -2.803 local terms energy: -414.740403 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -85.664 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -129.735 Dist. restrs. and SS energy: 46.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1376.240371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.240371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.735810 (E_RNA) where: Base-Base interactions energy: -1010.669 where: short stacking energy: -422.346 Base-Backbone interact. energy: -2.194 local terms energy: -413.872359 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -62.926 tors. eta vs tors. theta energy: -130.270 Dist. restrs. and SS energy: 50.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1341.696848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.696848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.170316 (E_RNA) where: Base-Base interactions energy: -977.050 where: short stacking energy: -404.906 Base-Backbone interact. energy: -1.621 local terms energy: -404.499227 where: bonds (distance) C4'-P energy: -68.322 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -90.640 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -117.927 Dist. restrs. and SS energy: 41.473 (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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1293.355383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.355383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.696981 (E_RNA) where: Base-Base interactions energy: -951.558 where: short stacking energy: -393.107 Base-Backbone interact. energy: -1.439 local terms energy: -388.700278 where: bonds (distance) C4'-P energy: -72.503 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -125.670 Dist. restrs. and SS energy: 48.342 (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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1280.592037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.592037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.142614 (E_RNA) where: Base-Base interactions energy: -966.406 where: short stacking energy: -398.890 Base-Backbone interact. energy: -2.339 local terms energy: -365.398113 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -82.841 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -120.017 Dist. restrs. and SS energy: 53.551 (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: 387 Temperature: 1.200000 Total energy: -1227.006293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.006293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.744637 (E_RNA) where: Base-Base interactions energy: -919.385 where: short stacking energy: -373.340 Base-Backbone interact. energy: 0.623 local terms energy: -365.982948 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -71.972 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: 57.738 (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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1226.530708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.530708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.005468 (E_RNA) where: Base-Base interactions energy: -907.376 where: short stacking energy: -368.171 Base-Backbone interact. energy: -0.003 local terms energy: -362.627373 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -77.343 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -108.335 Dist. restrs. and SS energy: 43.475 (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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1112.498428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.498428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.945941 (E_RNA) where: Base-Base interactions energy: -816.945 where: short stacking energy: -336.891 Base-Backbone interact. energy: 3.217 local terms energy: -352.218000 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -92.793 Dist. restrs. and SS energy: 53.448 (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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1102.107811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.107811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.161183 (E_RNA) where: Base-Base interactions energy: -813.248 where: short stacking energy: -327.616 Base-Backbone interact. energy: 3.424 local terms energy: -337.337267 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -96.812 Dist. restrs. and SS energy: 45.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1399.512001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.512001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.941514 (E_RNA) where: Base-Base interactions energy: -1004.675 where: short stacking energy: -425.357 Base-Backbone interact. energy: -0.772 local terms energy: -440.494413 where: bonds (distance) C4'-P energy: -82.726 bonds (distance) P-C4' energy: -73.695 flat angles C4'-P-C4' energy: -91.819 flat angles P-C4'-P energy: -58.351 tors. eta vs tors. theta energy: -133.904 Dist. restrs. and SS energy: 46.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1379.370221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.370221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.982174 (E_RNA) where: Base-Base interactions energy: -1008.812 where: short stacking energy: -415.938 Base-Backbone interact. energy: 0.396 local terms energy: -418.566795 where: bonds (distance) C4'-P energy: -72.611 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -80.865 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -127.443 Dist. restrs. and SS energy: 47.612 (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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1378.246995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.246995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.286297 (E_RNA) where: Base-Base interactions energy: -1000.662 where: short stacking energy: -410.337 Base-Backbone interact. energy: -1.724 local terms energy: -428.900422 where: bonds (distance) C4'-P energy: -67.725 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -88.143 flat angles P-C4'-P energy: -68.711 tors. eta vs tors. theta energy: -126.592 Dist. restrs. and SS energy: 53.039 (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: 388 Temperature: 1.050000 Total energy: -1353.221414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.221414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.973150 (E_RNA) where: Base-Base interactions energy: -974.334 where: short stacking energy: -409.529 Base-Backbone interact. energy: 2.512 local terms energy: -422.150844 where: bonds (distance) C4'-P energy: -71.376 bonds (distance) P-C4' energy: -76.710 flat angles C4'-P-C4' energy: -90.801 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -136.842 Dist. restrs. and SS energy: 40.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1305.694477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.694477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.535359 (E_RNA) where: Base-Base interactions energy: -945.097 where: short stacking energy: -395.021 Base-Backbone interact. energy: -2.102 local terms energy: -402.336791 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -122.266 Dist. restrs. and SS energy: 43.841 (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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1287.578101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.578101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.769666 (E_RNA) where: Base-Base interactions energy: -949.849 where: short stacking energy: -379.227 Base-Backbone interact. energy: -2.900 local terms energy: -387.020371 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -67.192 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -58.107 tors. eta vs tors. theta energy: -117.669 Dist. restrs. and SS energy: 52.192 (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: 388 Temperature: 1.200000 Total energy: -1225.395643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.395643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.350263 (E_RNA) where: Base-Base interactions energy: -892.616 where: short stacking energy: -362.028 Base-Backbone interact. energy: -1.385 local terms energy: -380.349476 where: bonds (distance) C4'-P energy: -66.675 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -85.120 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -113.770 Dist. restrs. and SS energy: 48.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1170.423649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.423649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.365044 (E_RNA) where: Base-Base interactions energy: -859.056 where: short stacking energy: -370.638 Base-Backbone interact. energy: 0.417 local terms energy: -359.726045 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -80.567 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -109.304 Dist. restrs. and SS energy: 47.941 (S_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: -1174.047775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.047775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.547508 (E_RNA) where: Base-Base interactions energy: -868.947 where: short stacking energy: -353.680 Base-Backbone interact. energy: 0.606 local terms energy: -353.206441 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -119.058 Dist. restrs. and SS energy: 47.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1031.311611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.311611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.421937 (E_RNA) where: Base-Base interactions energy: -738.105 where: short stacking energy: -309.107 Base-Backbone interact. energy: -1.147 local terms energy: -329.169167 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -104.418 Dist. restrs. and SS energy: 37.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1400.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.349478 (E_RNA) where: Base-Base interactions energy: -1011.327 where: short stacking energy: -421.609 Base-Backbone interact. energy: -1.297 local terms energy: -430.726155 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -89.507 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -130.130 Dist. restrs. and SS energy: 42.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1396.446424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.446424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.379220 (E_RNA) where: Base-Base interactions energy: -1022.319 where: short stacking energy: -422.791 Base-Backbone interact. energy: -3.048 local terms energy: -430.012802 where: bonds (distance) C4'-P energy: -75.700 bonds (distance) P-C4' energy: -74.629 flat angles C4'-P-C4' energy: -85.011 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -128.992 Dist. restrs. and SS energy: 58.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1366.365758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.365758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.841480 (E_RNA) where: Base-Base interactions energy: -995.365 where: short stacking energy: -423.095 Base-Backbone interact. energy: -1.219 local terms energy: -419.257068 where: bonds (distance) C4'-P energy: -72.983 bonds (distance) P-C4' energy: -81.228 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -59.011 tors. eta vs tors. theta energy: -120.663 Dist. restrs. and SS energy: 49.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1345.277277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.277277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.356023 (E_RNA) where: Base-Base interactions energy: -974.352 where: short stacking energy: -409.919 Base-Backbone interact. energy: -2.279 local terms energy: -410.725311 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -91.718 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -126.507 Dist. restrs. and SS energy: 42.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1294.831016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.441173 (E_RNA) where: Base-Base interactions energy: -953.954 where: short stacking energy: -381.439 Base-Backbone interact. energy: -0.249 local terms energy: -382.237987 where: bonds (distance) C4'-P energy: -70.407 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -81.319 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -111.226 Dist. restrs. and SS energy: 41.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1241.964105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.964105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.253456 (E_RNA) where: Base-Base interactions energy: -923.815 where: short stacking energy: -361.854 Base-Backbone interact. energy: -1.079 local terms energy: -371.359268 where: bonds (distance) C4'-P energy: -69.424 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -115.745 Dist. restrs. and SS energy: 54.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1255.231426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.231426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.337907 (E_RNA) where: Base-Base interactions energy: -949.225 where: short stacking energy: -388.675 Base-Backbone interact. energy: -2.168 local terms energy: -356.944996 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -119.575 Dist. restrs. and SS energy: 53.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1216.789180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.888095 (E_RNA) where: Base-Base interactions energy: -901.279 where: short stacking energy: -377.838 Base-Backbone interact. energy: -2.113 local terms energy: -364.496374 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -118.921 Dist. restrs. and SS energy: 51.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1124.754658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.754658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.399761 (E_RNA) where: Base-Base interactions energy: -813.691 where: short stacking energy: -327.878 Base-Backbone interact. energy: 1.519 local terms energy: -357.227266 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -80.476 flat angles P-C4'-P energy: -59.972 tors. eta vs tors. theta energy: -100.803 Dist. restrs. and SS energy: 44.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1018.649098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.649098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.712471 (E_RNA) where: Base-Base interactions energy: -729.329 where: short stacking energy: -286.890 Base-Backbone interact. energy: 0.459 local terms energy: -335.842511 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -85.292 Dist. restrs. and SS energy: 46.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1434.022859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.022859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.558790 (E_RNA) where: Base-Base interactions energy: -1049.848 where: short stacking energy: -435.115 Base-Backbone interact. energy: -0.208 local terms energy: -439.502072 where: bonds (distance) C4'-P energy: -82.953 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -88.127 flat angles P-C4'-P energy: -70.536 tors. eta vs tors. theta energy: -136.764 Dist. restrs. and SS energy: 55.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1381.273603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.273603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.910635 (E_RNA) where: Base-Base interactions energy: -1001.688 where: short stacking energy: -408.344 Base-Backbone interact. energy: -2.750 local terms energy: -424.472622 where: bonds (distance) C4'-P energy: -77.996 bonds (distance) P-C4' energy: -80.200 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -121.829 Dist. restrs. and SS energy: 47.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1350.388510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.388510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.475444 (E_RNA) where: Base-Base interactions energy: -984.522 where: short stacking energy: -404.140 Base-Backbone interact. energy: -2.519 local terms energy: -407.434004 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -71.202 flat angles C4'-P-C4' energy: -88.795 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -121.229 Dist. restrs. and SS energy: 44.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1343.241084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.241084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.111315 (E_RNA) where: Base-Base interactions energy: -966.104 where: short stacking energy: -411.696 Base-Backbone interact. energy: -1.498 local terms energy: -423.509060 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -91.277 flat angles P-C4'-P energy: -57.030 tors. eta vs tors. theta energy: -131.358 Dist. restrs. and SS energy: 47.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1310.725887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.725887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.804161 (E_RNA) where: Base-Base interactions energy: -975.263 where: short stacking energy: -390.523 Base-Backbone interact. energy: -0.187 local terms energy: -386.354925 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -76.638 flat angles C4'-P-C4' energy: -89.007 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -122.208 Dist. restrs. and SS energy: 51.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1276.849737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.849737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.915334 (E_RNA) where: Base-Base interactions energy: -938.681 where: short stacking energy: -375.453 Base-Backbone interact. energy: -1.802 local terms energy: -378.431969 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -74.750 flat angles C4'-P-C4' energy: -79.781 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -117.730 Dist. restrs. and SS energy: 42.066 (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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1283.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.983286 (E_RNA) where: Base-Base interactions energy: -949.208 where: short stacking energy: -392.651 Base-Backbone interact. energy: -0.356 local terms energy: -383.418596 where: bonds (distance) C4'-P energy: -70.298 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -122.191 Dist. restrs. and SS energy: 49.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1192.139175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.139175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.130210 (E_RNA) where: Base-Base interactions energy: -873.140 where: short stacking energy: -360.242 Base-Backbone interact. energy: -1.061 local terms energy: -369.929127 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -117.471 Dist. restrs. and SS energy: 51.991 (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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1157.215230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.215230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.065688 (E_RNA) where: Base-Base interactions energy: -841.340 where: short stacking energy: -341.113 Base-Backbone interact. energy: -0.787 local terms energy: -360.938625 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -109.600 Dist. restrs. and SS energy: 45.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1079.176589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.176589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.645553 (E_RNA) where: Base-Base interactions energy: -802.123 where: short stacking energy: -317.684 Base-Backbone interact. energy: -1.122 local terms energy: -318.400705 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -97.939 Dist. restrs. and SS energy: 42.469 (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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1424.870572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.870572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.069850 (E_RNA) where: Base-Base interactions energy: -1052.552 where: short stacking energy: -412.478 Base-Backbone interact. energy: -0.493 local terms energy: -428.024974 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -83.251 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -63.801 tors. eta vs tors. theta energy: -127.864 Dist. restrs. and SS energy: 56.199 (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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1405.825809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.825809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.302526 (E_RNA) where: Base-Base interactions energy: -1009.827 where: short stacking energy: -417.129 Base-Backbone interact. energy: -2.348 local terms energy: -432.128312 where: bonds (distance) C4'-P energy: -78.444 bonds (distance) P-C4' energy: -80.248 flat angles C4'-P-C4' energy: -87.479 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -129.546 Dist. restrs. and SS energy: 38.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1360.407427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.407427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.896062 (E_RNA) where: Base-Base interactions energy: -1005.027 where: short stacking energy: -397.326 Base-Backbone interact. energy: -1.168 local terms energy: -402.701310 where: bonds (distance) C4'-P energy: -73.966 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -117.470 Dist. restrs. and SS energy: 48.489 (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: 391 Temperature: 1.050000 Total energy: -1333.842408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.842408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.048320 (E_RNA) where: Base-Base interactions energy: -975.095 where: short stacking energy: -387.685 Base-Backbone interact. energy: -2.263 local terms energy: -410.690519 where: bonds (distance) C4'-P energy: -74.899 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -57.605 tors. eta vs tors. theta energy: -124.498 Dist. restrs. and SS energy: 54.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1315.873159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.873159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.027539 (E_RNA) where: Base-Base interactions energy: -965.682 where: short stacking energy: -405.973 Base-Backbone interact. energy: 0.742 local terms energy: -394.087377 where: bonds (distance) C4'-P energy: -67.682 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -80.394 flat angles P-C4'-P energy: -61.320 tors. eta vs tors. theta energy: -124.239 Dist. restrs. and SS energy: 43.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1284.041591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.041591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.652216 (E_RNA) where: Base-Base interactions energy: -942.805 where: short stacking energy: -387.142 Base-Backbone interact. energy: -1.209 local terms energy: -395.638228 where: bonds (distance) C4'-P energy: -73.434 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -126.534 Dist. restrs. and SS energy: 55.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1228.748655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.748655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.318404 (E_RNA) where: Base-Base interactions energy: -883.239 where: short stacking energy: -376.771 Base-Backbone interact. energy: -2.788 local terms energy: -377.290867 where: bonds (distance) C4'-P energy: -72.958 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -114.150 Dist. restrs. and SS energy: 34.570 (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: 391 Temperature: 1.250000 Total energy: -1170.228652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.228652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.719354 (E_RNA) where: Base-Base interactions energy: -869.132 where: short stacking energy: -361.209 Base-Backbone interact. energy: -3.107 local terms energy: -334.480698 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -109.586 Dist. restrs. and SS energy: 36.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1093.068617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.068617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.968728 (E_RNA) where: Base-Base interactions energy: -808.853 where: short stacking energy: -342.248 Base-Backbone interact. energy: -1.771 local terms energy: -326.344368 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -96.039 Dist. restrs. and SS energy: 43.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1095.830368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.830368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.114901 (E_RNA) where: Base-Base interactions energy: -831.938 where: short stacking energy: -331.864 Base-Backbone interact. energy: -1.680 local terms energy: -305.496664 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -96.476 Dist. restrs. and SS energy: 43.285 (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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1439.391147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.391147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.829500 (E_RNA) where: Base-Base interactions energy: -1059.884 where: short stacking energy: -439.961 Base-Backbone interact. energy: -1.738 local terms energy: -428.208007 where: bonds (distance) C4'-P energy: -66.485 bonds (distance) P-C4' energy: -72.644 flat angles C4'-P-C4' energy: -93.031 flat angles P-C4'-P energy: -64.575 tors. eta vs tors. theta energy: -131.474 Dist. restrs. and SS energy: 50.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1398.369475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.369475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.412545 (E_RNA) where: Base-Base interactions energy: -1021.991 where: short stacking energy: -422.060 Base-Backbone interact. energy: -1.426 local terms energy: -419.994833 where: bonds (distance) C4'-P energy: -70.046 bonds (distance) P-C4' energy: -77.782 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -131.017 Dist. restrs. and SS energy: 45.043 (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: 392 Temperature: 1.000000 Total energy: -1365.502118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.502118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.521505 (E_RNA) where: Base-Base interactions energy: -1009.088 where: short stacking energy: -409.204 Base-Backbone interact. energy: 0.420 local terms energy: -410.853321 where: bonds (distance) C4'-P energy: -79.402 bonds (distance) P-C4' energy: -77.176 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -123.209 Dist. restrs. and SS energy: 54.019 (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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1361.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.967963 (E_RNA) where: Base-Base interactions energy: -1005.506 where: short stacking energy: -419.450 Base-Backbone interact. energy: -1.019 local terms energy: -412.442860 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -70.399 flat angles C4'-P-C4' energy: -90.100 flat angles P-C4'-P energy: -62.513 tors. eta vs tors. theta energy: -127.987 Dist. restrs. and SS energy: 57.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1301.451455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.451455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.909718 (E_RNA) where: Base-Base interactions energy: -942.124 where: short stacking energy: -391.691 Base-Backbone interact. energy: -0.799 local terms energy: -392.986709 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -70.286 flat angles C4'-P-C4' energy: -86.596 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -116.813 Dist. restrs. and SS energy: 34.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1264.909447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.909447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.065590 (E_RNA) where: Base-Base interactions energy: -895.909 where: short stacking energy: -377.999 Base-Backbone interact. energy: -0.799 local terms energy: -416.357452 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -79.682 flat angles C4'-P-C4' energy: -85.185 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -122.884 Dist. restrs. and SS energy: 48.156 (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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1216.495718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.495718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.345095 (E_RNA) where: Base-Base interactions energy: -903.817 where: short stacking energy: -353.603 Base-Backbone interact. energy: 1.921 local terms energy: -354.449014 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -66.150 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -99.782 Dist. restrs. and SS energy: 39.849 (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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1160.221733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.221733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.268015 (E_RNA) where: Base-Base interactions energy: -846.088 where: short stacking energy: -335.310 Base-Backbone interact. energy: 3.521 local terms energy: -350.700793 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -74.322 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -101.244 Dist. restrs. and SS energy: 33.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1123.553691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.553691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.287964 (E_RNA) where: Base-Base interactions energy: -840.788 where: short stacking energy: -339.944 Base-Backbone interact. energy: 2.419 local terms energy: -329.918373 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -96.795 Dist. restrs. and SS energy: 44.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1061.875184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.875184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.976597 (E_RNA) where: Base-Base interactions energy: -786.490 where: short stacking energy: -316.415 Base-Backbone interact. energy: -0.177 local terms energy: -327.309388 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -101.818 Dist. restrs. and SS energy: 52.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1441.903483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.903483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.899166 (E_RNA) where: Base-Base interactions energy: -1052.179 where: short stacking energy: -426.143 Base-Backbone interact. energy: -5.426 local terms energy: -432.293506 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -95.029 flat angles P-C4'-P energy: -60.137 tors. eta vs tors. theta energy: -131.787 Dist. restrs. and SS energy: 47.996 (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: 393 Temperature: 0.950000 Total energy: -1407.255812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.255812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.593163 (E_RNA) where: Base-Base interactions energy: -1026.487 where: short stacking energy: -411.696 Base-Backbone interact. energy: -1.567 local terms energy: -425.538378 where: bonds (distance) C4'-P energy: -78.656 bonds (distance) P-C4' energy: -83.996 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -132.976 Dist. restrs. and SS energy: 46.337 (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: 393 Temperature: 1.000000 Total energy: -1365.900872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.900872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.170340 (E_RNA) where: Base-Base interactions energy: -1016.339 where: short stacking energy: -420.317 Base-Backbone interact. energy: -1.323 local terms energy: -401.508507 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -79.585 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -128.185 Dist. restrs. and SS energy: 53.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1336.558252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.558252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.093724 (E_RNA) where: Base-Base interactions energy: -990.363 where: short stacking energy: -412.759 Base-Backbone interact. energy: 1.095 local terms energy: -403.825294 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -79.325 flat angles C4'-P-C4' energy: -80.665 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -129.233 Dist. restrs. and SS energy: 56.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1300.631557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.631557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.456624 (E_RNA) where: Base-Base interactions energy: -945.685 where: short stacking energy: -386.652 Base-Backbone interact. energy: -1.413 local terms energy: -398.357844 where: bonds (distance) C4'-P energy: -70.828 bonds (distance) P-C4' energy: -70.137 flat angles C4'-P-C4' energy: -88.538 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -119.342 Dist. restrs. and SS energy: 44.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1250.920128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.920128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.453935 (E_RNA) where: Base-Base interactions energy: -917.921 where: short stacking energy: -386.806 Base-Backbone interact. energy: -1.629 local terms energy: -372.903840 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -81.738 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -114.114 Dist. restrs. and SS energy: 41.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1274.082701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.082701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.449274 (E_RNA) where: Base-Base interactions energy: -941.619 where: short stacking energy: -381.782 Base-Backbone interact. energy: -1.703 local terms energy: -381.127443 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -58.908 tors. eta vs tors. theta energy: -120.578 Dist. restrs. and SS energy: 50.367 (S_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: 393 Temperature: 1.250000 Total energy: -1125.990678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.990678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.011078 (E_RNA) where: Base-Base interactions energy: -826.258 where: short stacking energy: -327.185 Base-Backbone interact. energy: -1.282 local terms energy: -339.471051 where: bonds (distance) C4'-P energy: -58.657 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -53.531 tors. eta vs tors. theta energy: -96.790 Dist. restrs. and SS energy: 41.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1117.096689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.096689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.921793 (E_RNA) where: Base-Base interactions energy: -819.291 where: short stacking energy: -336.352 Base-Backbone interact. energy: 0.533 local terms energy: -352.163789 where: bonds (distance) C4'-P energy: -65.729 bonds (distance) P-C4' energy: -71.652 flat angles C4'-P-C4' energy: -70.803 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -98.631 Dist. restrs. and SS energy: 53.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1046.288529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.288529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.168465 (E_RNA) where: Base-Base interactions energy: -755.388 where: short stacking energy: -304.764 Base-Backbone interact. energy: 3.116 local terms energy: -336.896546 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -70.740 flat angles C4'-P-C4' energy: -75.894 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -83.689 Dist. restrs. and SS energy: 42.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1425.368268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.368268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.151624 (E_RNA) where: Base-Base interactions energy: -1054.443 where: short stacking energy: -427.096 Base-Backbone interact. energy: 4.479 local terms energy: -422.187702 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -57.055 tors. eta vs tors. theta energy: -132.178 Dist. restrs. and SS energy: 46.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1402.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.883418 (E_RNA) where: Base-Base interactions energy: -1008.027 where: short stacking energy: -409.741 Base-Backbone interact. energy: -2.691 local terms energy: -442.164903 where: bonds (distance) C4'-P energy: -78.085 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -88.336 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -137.176 Dist. restrs. and SS energy: 50.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1365.105165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.105165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.958130 (E_RNA) where: Base-Base interactions energy: -999.593 where: short stacking energy: -391.012 Base-Backbone interact. energy: -1.753 local terms energy: -415.612983 where: bonds (distance) C4'-P energy: -72.596 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -87.617 flat angles P-C4'-P energy: -54.793 tors. eta vs tors. theta energy: -128.213 Dist. restrs. and SS energy: 51.853 (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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1328.527204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.527204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.831297 (E_RNA) where: Base-Base interactions energy: -976.283 where: short stacking energy: -399.081 Base-Backbone interact. energy: 0.810 local terms energy: -408.357517 where: bonds (distance) C4'-P energy: -77.126 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -87.331 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -118.240 Dist. restrs. and SS energy: 55.304 (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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1288.637092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.637092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.177494 (E_RNA) where: Base-Base interactions energy: -941.685 where: short stacking energy: -388.810 Base-Backbone interact. energy: 2.617 local terms energy: -390.109591 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -84.201 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -113.242 Dist. restrs. and SS energy: 40.540 (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: 394 Temperature: 1.150000 Total energy: -1291.528557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.528557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.266264 (E_RNA) where: Base-Base interactions energy: -928.816 where: short stacking energy: -372.789 Base-Backbone interact. energy: -3.409 local terms energy: -408.040775 where: bonds (distance) C4'-P energy: -77.443 bonds (distance) P-C4' energy: -66.374 flat angles C4'-P-C4' energy: -88.856 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -122.223 Dist. restrs. and SS energy: 48.738 (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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1252.311135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.311135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.454073 (E_RNA) where: Base-Base interactions energy: -931.553 where: short stacking energy: -366.779 Base-Backbone interact. energy: -1.857 local terms energy: -369.044149 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -109.313 Dist. restrs. and SS energy: 50.143 (S_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: 394 Temperature: 1.250000 Total energy: -1132.208165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.208165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.616144 (E_RNA) where: Base-Base interactions energy: -823.877 where: short stacking energy: -333.701 Base-Backbone interact. energy: -0.247 local terms energy: -342.492486 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -98.264 Dist. restrs. and SS energy: 34.408 (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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1128.225580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.225580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.819941 (E_RNA) where: Base-Base interactions energy: -813.675 where: short stacking energy: -336.925 Base-Backbone interact. energy: -1.269 local terms energy: -362.875679 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -78.722 flat angles P-C4'-P energy: -51.849 tors. eta vs tors. theta energy: -116.715 Dist. restrs. and SS energy: 49.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1031.045099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.045099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.755235 (E_RNA) where: Base-Base interactions energy: -756.262 where: short stacking energy: -313.251 Base-Backbone interact. energy: -2.424 local terms energy: -306.069465 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -76.845 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -94.872 Dist. restrs. and SS energy: 33.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1426.037067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.037067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.656131 (E_RNA) where: Base-Base interactions energy: -1036.223 where: short stacking energy: -423.095 Base-Backbone interact. energy: -1.669 local terms energy: -436.764369 where: bonds (distance) C4'-P energy: -75.370 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -89.990 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -137.041 Dist. restrs. and SS energy: 48.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1415.260449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.260449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.646472 (E_RNA) where: Base-Base interactions energy: -1028.933 where: short stacking energy: -425.866 Base-Backbone interact. energy: -4.205 local terms energy: -438.508747 where: bonds (distance) C4'-P energy: -74.315 bonds (distance) P-C4' energy: -82.008 flat angles C4'-P-C4' energy: -84.150 flat angles P-C4'-P energy: -63.491 tors. eta vs tors. theta energy: -134.545 Dist. restrs. and SS energy: 56.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1360.109450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.109450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.830316 (E_RNA) where: Base-Base interactions energy: -994.017 where: short stacking energy: -402.969 Base-Backbone interact. energy: -0.587 local terms energy: -417.227029 where: bonds (distance) C4'-P energy: -74.895 bonds (distance) P-C4' energy: -73.842 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -122.188 Dist. restrs. and SS energy: 51.721 (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: 395 Temperature: 1.050000 Total energy: -1322.909978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.909978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.935359 (E_RNA) where: Base-Base interactions energy: -961.094 where: short stacking energy: -386.035 Base-Backbone interact. energy: -0.944 local terms energy: -411.897421 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -86.255 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -120.137 Dist. restrs. and SS energy: 51.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1317.502807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.502807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.409748 (E_RNA) where: Base-Base interactions energy: -969.627 where: short stacking energy: -398.051 Base-Backbone interact. energy: -2.039 local terms energy: -402.743928 where: bonds (distance) C4'-P energy: -74.766 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -129.251 Dist. restrs. and SS energy: 56.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1291.335514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.294994 (E_RNA) where: Base-Base interactions energy: -953.736 where: short stacking energy: -384.949 Base-Backbone interact. energy: -2.113 local terms energy: -385.446553 where: bonds (distance) C4'-P energy: -59.700 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -115.283 Dist. restrs. and SS energy: 49.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1226.067285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.067285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.130834 (E_RNA) where: Base-Base interactions energy: -888.048 where: short stacking energy: -372.010 Base-Backbone interact. energy: 2.159 local terms energy: -388.241847 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -88.612 flat angles P-C4'-P energy: -59.419 tors. eta vs tors. theta energy: -111.722 Dist. restrs. and SS energy: 48.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1178.914056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.914056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.217952 (E_RNA) where: Base-Base interactions energy: -856.681 where: short stacking energy: -354.207 Base-Backbone interact. energy: -1.099 local terms energy: -362.438481 where: bonds (distance) C4'-P energy: -68.434 bonds (distance) P-C4' energy: -71.303 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -106.028 Dist. restrs. and SS energy: 41.304 (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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1117.709524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.709524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.232067 (E_RNA) where: Base-Base interactions energy: -830.343 where: short stacking energy: -353.953 Base-Backbone interact. energy: -0.804 local terms energy: -342.084496 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -107.833 Dist. restrs. and SS energy: 55.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -954.533426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.533426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.310062 (E_RNA) where: Base-Base interactions energy: -689.718 where: short stacking energy: -271.087 Base-Backbone interact. energy: 1.220 local terms energy: -314.811624 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -76.778 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: 48.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1434.239342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.239342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.568862 (E_RNA) where: Base-Base interactions energy: -1032.050 where: short stacking energy: -426.005 Base-Backbone interact. energy: -2.825 local terms energy: -452.693943 where: bonds (distance) C4'-P energy: -82.767 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -99.281 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -132.537 Dist. restrs. and SS energy: 53.330 (S_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: 396 Temperature: 0.950000 Total energy: -1400.023389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.023389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.977975 (E_RNA) where: Base-Base interactions energy: -1023.386 where: short stacking energy: -423.119 Base-Backbone interact. energy: -3.367 local terms energy: -419.225296 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -86.968 flat angles P-C4'-P energy: -65.414 tors. eta vs tors. theta energy: -125.024 Dist. restrs. and SS energy: 45.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1390.702159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.702159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.578515 (E_RNA) where: Base-Base interactions energy: -1038.426 where: short stacking energy: -424.510 Base-Backbone interact. energy: -1.329 local terms energy: -402.824030 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -85.405 flat angles P-C4'-P energy: -53.541 tors. eta vs tors. theta energy: -136.439 Dist. restrs. and SS energy: 51.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1331.025779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.025779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.804250 (E_RNA) where: Base-Base interactions energy: -973.958 where: short stacking energy: -407.927 Base-Backbone interact. energy: -1.471 local terms energy: -409.375130 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -73.218 flat angles C4'-P-C4' energy: -90.769 flat angles P-C4'-P energy: -53.895 tors. eta vs tors. theta energy: -121.845 Dist. restrs. and SS energy: 53.778 (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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1298.175234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.175234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.225028 (E_RNA) where: Base-Base interactions energy: -919.999 where: short stacking energy: -369.839 Base-Backbone interact. energy: -4.537 local terms energy: -423.688613 where: bonds (distance) C4'-P energy: -77.604 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -93.258 flat angles P-C4'-P energy: -60.583 tors. eta vs tors. theta energy: -119.749 Dist. restrs. and SS energy: 50.050 (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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1290.439660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.439660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.571882 (E_RNA) where: Base-Base interactions energy: -961.334 where: short stacking energy: -373.917 Base-Backbone interact. energy: -3.068 local terms energy: -383.169499 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -83.168 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -116.074 Dist. restrs. and SS energy: 57.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1258.440391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.440391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.097061 (E_RNA) where: Base-Base interactions energy: -929.256 where: short stacking energy: -369.262 Base-Backbone interact. energy: -2.693 local terms energy: -367.148096 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -113.600 Dist. restrs. and SS energy: 40.657 (S_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: 396 Temperature: 1.250000 Total energy: -1156.505326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.505326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.637519 (E_RNA) where: Base-Base interactions energy: -838.534 where: short stacking energy: -345.780 Base-Backbone interact. energy: -0.280 local terms energy: -367.823522 where: bonds (distance) C4'-P energy: -67.751 bonds (distance) P-C4' energy: -77.635 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -102.573 Dist. restrs. and SS energy: 50.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1134.440244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.440244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.498001 (E_RNA) where: Base-Base interactions energy: -815.933 where: short stacking energy: -320.050 Base-Backbone interact. energy: 3.743 local terms energy: -370.307715 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -110.455 Dist. restrs. and SS energy: 48.058 (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: 396 Temperature: 1.350000 Total energy: -962.895697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.895697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.554621 (E_RNA) where: Base-Base interactions energy: -711.778 where: short stacking energy: -275.272 Base-Backbone interact. energy: -1.820 local terms energy: -290.955840 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -67.407 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 41.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1409.761139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.761139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.106512 (E_RNA) where: Base-Base interactions energy: -1035.289 where: short stacking energy: -437.457 Base-Backbone interact. energy: -2.870 local terms energy: -426.947408 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -78.706 flat angles C4'-P-C4' energy: -89.064 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -129.932 Dist. restrs. and SS energy: 55.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1407.697428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.697428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.064118 (E_RNA) where: Base-Base interactions energy: -1020.254 where: short stacking energy: -412.991 Base-Backbone interact. energy: -1.213 local terms energy: -437.597161 where: bonds (distance) C4'-P energy: -80.956 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -82.451 flat angles P-C4'-P energy: -67.929 tors. eta vs tors. theta energy: -127.777 Dist. restrs. and SS energy: 51.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1380.413513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.413513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.175256 (E_RNA) where: Base-Base interactions energy: -994.945 where: short stacking energy: -398.620 Base-Backbone interact. energy: -1.682 local terms energy: -432.548121 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -65.682 tors. eta vs tors. theta energy: -123.603 Dist. restrs. and SS energy: 48.762 (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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1340.064072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.064072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.406389 (E_RNA) where: Base-Base interactions energy: -979.779 where: short stacking energy: -411.233 Base-Backbone interact. energy: -0.697 local terms energy: -411.930599 where: bonds (distance) C4'-P energy: -66.107 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -85.169 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -124.816 Dist. restrs. and SS energy: 52.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1333.838352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.838352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.756502 (E_RNA) where: Base-Base interactions energy: -982.436 where: short stacking energy: -405.536 Base-Backbone interact. energy: -0.731 local terms energy: -401.589959 where: bonds (distance) C4'-P energy: -69.604 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -84.650 flat angles P-C4'-P energy: -56.351 tors. eta vs tors. theta energy: -129.973 Dist. restrs. and SS energy: 50.918 (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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1280.248026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.248026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.690019 (E_RNA) where: Base-Base interactions energy: -940.633 where: short stacking energy: -369.065 Base-Backbone interact. energy: -2.928 local terms energy: -389.128540 where: bonds (distance) C4'-P energy: -66.838 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -84.106 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -118.365 Dist. restrs. and SS energy: 52.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1232.948321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.948321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.108615 (E_RNA) where: Base-Base interactions energy: -912.264 where: short stacking energy: -364.271 Base-Backbone interact. energy: -0.619 local terms energy: -370.225723 where: bonds (distance) C4'-P energy: -68.931 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -79.825 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -113.823 Dist. restrs. and SS energy: 50.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1166.163078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.163078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.618168 (E_RNA) where: Base-Base interactions energy: -845.694 where: short stacking energy: -360.821 Base-Backbone interact. energy: -0.158 local terms energy: -366.766118 where: bonds (distance) C4'-P energy: -68.179 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -106.937 Dist. restrs. and SS energy: 46.455 (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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1076.202954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.202954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.967076 (E_RNA) where: Base-Base interactions energy: -774.276 where: short stacking energy: -300.348 Base-Backbone interact. energy: -0.105 local terms energy: -332.586896 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -62.656 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -90.878 Dist. restrs. and SS energy: 30.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1033.881350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.881350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.817871 (E_RNA) where: Base-Base interactions energy: -742.524 where: short stacking energy: -285.609 Base-Backbone interact. energy: -1.063 local terms energy: -321.231267 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 30.937 (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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1417.296889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.296889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.746900 (E_RNA) where: Base-Base interactions energy: -1028.264 where: short stacking energy: -425.781 Base-Backbone interact. energy: -2.361 local terms energy: -436.121830 where: bonds (distance) C4'-P energy: -75.859 bonds (distance) P-C4' energy: -79.629 flat angles C4'-P-C4' energy: -90.070 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -136.932 Dist. restrs. and SS energy: 49.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1407.178937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.178937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.356956 (E_RNA) where: Base-Base interactions energy: -1010.214 where: short stacking energy: -402.156 Base-Backbone interact. energy: 0.435 local terms energy: -441.578647 where: bonds (distance) C4'-P energy: -88.215 bonds (distance) P-C4' energy: -68.117 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -65.038 tors. eta vs tors. theta energy: -130.076 Dist. restrs. and SS energy: 44.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1387.588002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.588002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.348565 (E_RNA) where: Base-Base interactions energy: -1025.466 where: short stacking energy: -412.802 Base-Backbone interact. energy: -1.288 local terms energy: -412.594265 where: bonds (distance) C4'-P energy: -74.411 bonds (distance) P-C4' energy: -69.374 flat angles C4'-P-C4' energy: -82.683 flat angles P-C4'-P energy: -56.173 tors. eta vs tors. theta energy: -129.953 Dist. restrs. and SS energy: 51.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1332.697331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.697331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.868162 (E_RNA) where: Base-Base interactions energy: -973.059 where: short stacking energy: -395.261 Base-Backbone interact. energy: -2.535 local terms energy: -413.274208 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -69.076 flat angles C4'-P-C4' energy: -81.609 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -127.341 Dist. restrs. and SS energy: 56.171 (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: 398 Temperature: 1.100000 Total energy: -1325.217183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.217183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.309200 (E_RNA) where: Base-Base interactions energy: -983.822 where: short stacking energy: -415.886 Base-Backbone interact. energy: -1.913 local terms energy: -397.573878 where: bonds (distance) C4'-P energy: -72.186 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -82.569 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -129.056 Dist. restrs. and SS energy: 58.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1285.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.392293 (E_RNA) where: Base-Base interactions energy: -932.893 where: short stacking energy: -382.838 Base-Backbone interact. energy: 3.751 local terms energy: -408.250424 where: bonds (distance) C4'-P energy: -78.409 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -88.442 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -122.672 Dist. restrs. and SS energy: 52.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1235.284899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.284899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.328432 (E_RNA) where: Base-Base interactions energy: -903.647 where: short stacking energy: -375.451 Base-Backbone interact. energy: -1.212 local terms energy: -374.469935 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -79.785 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -111.477 Dist. restrs. and SS energy: 44.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1203.931483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.931483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.391568 (E_RNA) where: Base-Base interactions energy: -882.482 where: short stacking energy: -356.640 Base-Backbone interact. energy: -2.798 local terms energy: -359.111642 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -76.112 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -117.291 Dist. restrs. and SS energy: 40.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1095.378137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.378137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.413929 (E_RNA) where: Base-Base interactions energy: -804.060 where: short stacking energy: -318.359 Base-Backbone interact. energy: -1.408 local terms energy: -331.945941 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -74.651 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -93.850 Dist. restrs. and SS energy: 42.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1077.419928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.419928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.452446 (E_RNA) where: Base-Base interactions energy: -780.797 where: short stacking energy: -321.748 Base-Backbone interact. energy: -2.255 local terms energy: -331.400303 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -96.472 Dist. restrs. and SS energy: 37.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1411.987603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.987603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.440198 (E_RNA) where: Base-Base interactions energy: -1042.258 where: short stacking energy: -433.169 Base-Backbone interact. energy: 0.374 local terms energy: -426.556477 where: bonds (distance) C4'-P energy: -74.421 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -92.596 flat angles P-C4'-P energy: -66.159 tors. eta vs tors. theta energy: -124.182 Dist. restrs. and SS energy: 56.453 (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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1414.300858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.300858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.383126 (E_RNA) where: Base-Base interactions energy: -1030.019 where: short stacking energy: -435.115 Base-Backbone interact. energy: -2.591 local terms energy: -433.773403 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -71.618 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -64.782 tors. eta vs tors. theta energy: -136.262 Dist. restrs. and SS energy: 52.082 (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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1392.195031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.195031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.338623 (E_RNA) where: Base-Base interactions energy: -1017.149 where: short stacking energy: -416.520 Base-Backbone interact. energy: -1.149 local terms energy: -423.040154 where: bonds (distance) C4'-P energy: -65.703 bonds (distance) P-C4' energy: -75.998 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -133.690 Dist. restrs. and SS energy: 49.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1329.650984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.650984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.982651 (E_RNA) where: Base-Base interactions energy: -970.727 where: short stacking energy: -395.871 Base-Backbone interact. energy: -1.350 local terms energy: -409.906085 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -76.742 flat angles C4'-P-C4' energy: -81.338 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -127.959 Dist. restrs. and SS energy: 52.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1317.045270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.045270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.174469 (E_RNA) where: Base-Base interactions energy: -951.115 where: short stacking energy: -384.819 Base-Backbone interact. energy: -1.572 local terms energy: -414.487457 where: bonds (distance) C4'-P energy: -70.295 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -87.826 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -121.568 Dist. restrs. and SS energy: 50.129 (S_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: 399 Temperature: 1.150000 Total energy: -1314.615047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.615047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.623683 (E_RNA) where: Base-Base interactions energy: -949.942 where: short stacking energy: -391.072 Base-Backbone interact. energy: -2.531 local terms energy: -407.150132 where: bonds (distance) C4'-P energy: -63.728 bonds (distance) P-C4' energy: -78.564 flat angles C4'-P-C4' energy: -83.588 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: 45.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1205.369199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.369199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.862954 (E_RNA) where: Base-Base interactions energy: -883.708 where: short stacking energy: -371.397 Base-Backbone interact. energy: -1.271 local terms energy: -364.884146 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -118.135 Dist. restrs. and SS energy: 44.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1203.779215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.779215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.169988 (E_RNA) where: Base-Base interactions energy: -897.869 where: short stacking energy: -355.549 Base-Backbone interact. energy: 5.356 local terms energy: -359.656879 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -77.493 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -110.719 Dist. restrs. and SS energy: 48.391 (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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1081.578121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.578121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.588264 (E_RNA) where: Base-Base interactions energy: -791.674 where: short stacking energy: -322.672 Base-Backbone interact. energy: -1.088 local terms energy: -326.827025 where: bonds (distance) C4'-P energy: -68.298 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -76.354 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -86.830 Dist. restrs. and SS energy: 38.010 (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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1060.823966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.823966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.215381 (E_RNA) where: Base-Base interactions energy: -746.568 where: short stacking energy: -329.247 Base-Backbone interact. energy: -1.724 local terms energy: -352.923658 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -75.264 flat angles C4'-P-C4' energy: -84.952 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -90.460 Dist. restrs. and SS energy: 40.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1423.362961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.362961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.437700 (E_RNA) where: Base-Base interactions energy: -1039.953 where: short stacking energy: -426.425 Base-Backbone interact. energy: -2.285 local terms energy: -438.199638 where: bonds (distance) C4'-P energy: -76.404 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -92.005 flat angles P-C4'-P energy: -64.310 tors. eta vs tors. theta energy: -134.513 Dist. restrs. and SS energy: 57.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1400.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.215058 (E_RNA) where: Base-Base interactions energy: -1028.654 where: short stacking energy: -411.519 Base-Backbone interact. energy: -3.075 local terms energy: -421.485994 where: bonds (distance) C4'-P energy: -81.558 bonds (distance) P-C4' energy: -65.075 flat angles C4'-P-C4' energy: -85.715 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -129.272 Dist. restrs. and SS energy: 53.026 (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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1401.452997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.452997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.514672 (E_RNA) where: Base-Base interactions energy: -1034.021 where: short stacking energy: -409.042 Base-Backbone interact. energy: -2.265 local terms energy: -417.228851 where: bonds (distance) C4'-P energy: -66.829 bonds (distance) P-C4' energy: -77.569 flat angles C4'-P-C4' energy: -87.719 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -129.458 Dist. restrs. and SS energy: 52.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1328.562915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.562915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.304297 (E_RNA) where: Base-Base interactions energy: -980.259 where: short stacking energy: -395.242 Base-Backbone interact. energy: -1.905 local terms energy: -399.140040 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -71.063 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -60.593 tors. eta vs tors. theta energy: -122.855 Dist. restrs. and SS energy: 52.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1313.616038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.616038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.498123 (E_RNA) where: Base-Base interactions energy: -953.225 where: short stacking energy: -385.588 Base-Backbone interact. energy: -2.442 local terms energy: -406.830863 where: bonds (distance) C4'-P energy: -68.721 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -82.969 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -121.892 Dist. restrs. and SS energy: 48.882 (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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1273.385147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.385147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.993091 (E_RNA) where: Base-Base interactions energy: -952.773 where: short stacking energy: -397.846 Base-Backbone interact. energy: 1.689 local terms energy: -374.909575 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -76.661 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -126.745 Dist. restrs. and SS energy: 52.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1232.234947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.234947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.889767 (E_RNA) where: Base-Base interactions energy: -907.852 where: short stacking energy: -381.366 Base-Backbone interact. energy: 0.556 local terms energy: -368.593977 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -111.654 Dist. restrs. and SS energy: 43.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1201.166796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.166796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.809857 (E_RNA) where: Base-Base interactions energy: -892.800 where: short stacking energy: -359.158 Base-Backbone interact. energy: -1.275 local terms energy: -346.735397 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -57.030 tors. eta vs tors. theta energy: -116.761 Dist. restrs. and SS energy: 39.643 (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: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1100.689193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.689193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.955986 (E_RNA) where: Base-Base interactions energy: -817.848 where: short stacking energy: -312.713 Base-Backbone interact. energy: -1.135 local terms energy: -326.972219 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -91.029 Dist. restrs. and SS energy: 45.267 (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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1027.881962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.881962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.837456 (E_RNA) where: Base-Base interactions energy: -732.354 where: short stacking energy: -305.124 Base-Backbone interact. energy: 3.983 local terms energy: -335.466235 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -71.376 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -99.150 Dist. restrs. and SS energy: 35.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1427.210415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.210415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.411836 (E_RNA) where: Base-Base interactions energy: -1056.298 where: short stacking energy: -430.211 Base-Backbone interact. energy: -1.315 local terms energy: -423.798479 where: bonds (distance) C4'-P energy: -74.694 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -90.642 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -134.866 Dist. restrs. and SS energy: 54.201 (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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1403.420048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.420048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.932389 (E_RNA) where: Base-Base interactions energy: -1029.352 where: short stacking energy: -423.872 Base-Backbone interact. energy: -2.156 local terms energy: -423.423910 where: bonds (distance) C4'-P energy: -65.854 bonds (distance) P-C4' energy: -80.555 flat angles C4'-P-C4' energy: -88.239 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -124.612 Dist. restrs. and SS energy: 51.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1403.123128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.123128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.578543 (E_RNA) where: Base-Base interactions energy: -1035.368 where: short stacking energy: -414.726 Base-Backbone interact. energy: -2.022 local terms energy: -411.188025 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -83.238 flat angles P-C4'-P energy: -62.373 tors. eta vs tors. theta energy: -129.435 Dist. restrs. and SS energy: 45.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1364.302751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.012983 (E_RNA) where: Base-Base interactions energy: -992.916 where: short stacking energy: -387.534 Base-Backbone interact. energy: -0.218 local terms energy: -423.878381 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -73.202 flat angles C4'-P-C4' energy: -92.388 flat angles P-C4'-P energy: -53.509 tors. eta vs tors. theta energy: -130.374 Dist. restrs. and SS energy: 52.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1299.631875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.631875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.854497 (E_RNA) where: Base-Base interactions energy: -957.641 where: short stacking energy: -387.433 Base-Backbone interact. energy: -1.487 local terms energy: -397.726447 where: bonds (distance) C4'-P energy: -62.061 bonds (distance) P-C4' energy: -72.636 flat angles C4'-P-C4' energy: -88.657 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -129.257 Dist. restrs. and SS energy: 57.223 (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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1241.639942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.639942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.353892 (E_RNA) where: Base-Base interactions energy: -921.722 where: short stacking energy: -377.991 Base-Backbone interact. energy: -0.290 local terms energy: -371.341792 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -111.404 Dist. restrs. and SS energy: 51.714 (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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1249.579066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.579066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.859496 (E_RNA) where: Base-Base interactions energy: -932.242 where: short stacking energy: -361.290 Base-Backbone interact. energy: -0.362 local terms energy: -370.255501 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -75.817 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -116.052 Dist. restrs. and SS energy: 53.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1183.748566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.748566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.037107 (E_RNA) where: Base-Base interactions energy: -857.518 where: short stacking energy: -360.887 Base-Backbone interact. energy: 0.889 local terms energy: -368.408203 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -78.032 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -109.282 Dist. restrs. and SS energy: 41.289 (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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1117.486940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.486940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.482687 (E_RNA) where: Base-Base interactions energy: -823.836 where: short stacking energy: -347.276 Base-Backbone interact. energy: -0.214 local terms energy: -333.432289 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -101.706 Dist. restrs. and SS energy: 39.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -940.469327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.469327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.887959 (E_RNA) where: Base-Base interactions energy: -693.115 where: short stacking energy: -292.023 Base-Backbone interact. energy: -3.604 local terms energy: -279.168782 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -70.107 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: 35.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1437.501879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.501879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.920779 (E_RNA) where: Base-Base interactions energy: -1054.330 where: short stacking energy: -424.188 Base-Backbone interact. energy: -2.555 local terms energy: -434.035363 where: bonds (distance) C4'-P energy: -74.046 bonds (distance) P-C4' energy: -75.657 flat angles C4'-P-C4' energy: -88.915 flat angles P-C4'-P energy: -60.821 tors. eta vs tors. theta energy: -134.597 Dist. restrs. and SS energy: 53.419 (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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1434.109326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.109326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.438921 (E_RNA) where: Base-Base interactions energy: -1056.553 where: short stacking energy: -439.439 Base-Backbone interact. energy: -0.868 local terms energy: -431.018496 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -79.113 flat angles C4'-P-C4' energy: -92.564 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -132.136 Dist. restrs. and SS energy: 54.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1378.134688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.134688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.807312 (E_RNA) where: Base-Base interactions energy: -994.651 where: short stacking energy: -415.134 Base-Backbone interact. energy: 0.383 local terms energy: -426.539525 where: bonds (distance) C4'-P energy: -79.623 bonds (distance) P-C4' energy: -76.885 flat angles C4'-P-C4' energy: -79.367 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -132.079 Dist. restrs. and SS energy: 42.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1351.953552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.953552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.848189 (E_RNA) where: Base-Base interactions energy: -1005.705 where: short stacking energy: -410.766 Base-Backbone interact. energy: -1.385 local terms energy: -396.758307 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -73.099 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -130.468 Dist. restrs. and SS energy: 51.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1289.066789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.066789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.810754 (E_RNA) where: Base-Base interactions energy: -937.471 where: short stacking energy: -385.111 Base-Backbone interact. energy: -1.881 local terms energy: -404.459100 where: bonds (distance) C4'-P energy: -80.158 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -81.194 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -121.196 Dist. restrs. and SS energy: 54.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1255.030520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.030520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.081528 (E_RNA) where: Base-Base interactions energy: -902.651 where: short stacking energy: -377.448 Base-Backbone interact. energy: -0.251 local terms energy: -398.179274 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -71.337 flat angles C4'-P-C4' energy: -84.952 flat angles P-C4'-P energy: -58.150 tors. eta vs tors. theta energy: -117.337 Dist. restrs. and SS energy: 46.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1261.488118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.488118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.693425 (E_RNA) where: Base-Base interactions energy: -943.027 where: short stacking energy: -382.080 Base-Backbone interact. energy: -1.276 local terms energy: -368.390189 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -116.716 Dist. restrs. and SS energy: 51.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1178.343852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.343852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.749893 (E_RNA) where: Base-Base interactions energy: -855.237 where: short stacking energy: -351.608 Base-Backbone interact. energy: -1.357 local terms energy: -361.155858 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -105.543 Dist. restrs. and SS energy: 39.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1081.873876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.873876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.195273 (E_RNA) where: Base-Base interactions energy: -807.526 where: short stacking energy: -312.300 Base-Backbone interact. energy: 0.172 local terms energy: -316.841287 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -88.099 Dist. restrs. and SS energy: 42.321 (S_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: 402 Temperature: 1.350000 Total energy: -1032.900925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.900925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.878518 (E_RNA) where: Base-Base interactions energy: -748.822 where: short stacking energy: -294.824 Base-Backbone interact. energy: 0.954 local terms energy: -328.010393 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: 42.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1417.328795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.328795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.838120 (E_RNA) where: Base-Base interactions energy: -1023.751 where: short stacking energy: -410.600 Base-Backbone interact. energy: -2.648 local terms energy: -442.439153 where: bonds (distance) C4'-P energy: -77.934 bonds (distance) P-C4' energy: -84.950 flat angles C4'-P-C4' energy: -92.332 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -129.353 Dist. restrs. and SS energy: 51.509 (S_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: 403 Temperature: 0.950000 Total energy: -1422.356497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.356497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.330101 (E_RNA) where: Base-Base interactions energy: -1031.349 where: short stacking energy: -418.066 Base-Backbone interact. energy: -2.608 local terms energy: -444.373053 where: bonds (distance) C4'-P energy: -88.031 bonds (distance) P-C4' energy: -76.776 flat angles C4'-P-C4' energy: -86.230 flat angles P-C4'-P energy: -58.666 tors. eta vs tors. theta energy: -134.670 Dist. restrs. and SS energy: 55.974 (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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1383.854665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.854665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.850724 (E_RNA) where: Base-Base interactions energy: -993.273 where: short stacking energy: -393.977 Base-Backbone interact. energy: -0.967 local terms energy: -432.610622 where: bonds (distance) C4'-P energy: -79.016 bonds (distance) P-C4' energy: -77.636 flat angles C4'-P-C4' energy: -93.811 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -126.233 Dist. restrs. and SS energy: 42.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1357.139786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.139786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.991500 (E_RNA) where: Base-Base interactions energy: -1005.803 where: short stacking energy: -413.816 Base-Backbone interact. energy: -2.378 local terms energy: -397.810173 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -78.923 flat angles P-C4'-P energy: -59.271 tors. eta vs tors. theta energy: -126.041 Dist. restrs. and SS energy: 48.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1277.336462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.336462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.085897 (E_RNA) where: Base-Base interactions energy: -905.523 where: short stacking energy: -367.507 Base-Backbone interact. energy: 0.542 local terms energy: -412.105793 where: bonds (distance) C4'-P energy: -82.643 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -80.734 flat angles P-C4'-P energy: -59.298 tors. eta vs tors. theta energy: -115.742 Dist. restrs. and SS energy: 39.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1260.421765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.421765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.496171 (E_RNA) where: Base-Base interactions energy: -952.339 where: short stacking energy: -381.324 Base-Backbone interact. energy: -0.490 local terms energy: -360.666740 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -64.880 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -120.635 Dist. restrs. and SS energy: 53.074 (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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1214.545287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.545287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.212311 (E_RNA) where: Base-Base interactions energy: -893.413 where: short stacking energy: -358.034 Base-Backbone interact. energy: 0.454 local terms energy: -375.253109 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -88.453 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -114.963 Dist. restrs. and SS energy: 53.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1163.039190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.039190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.663294 (E_RNA) where: Base-Base interactions energy: -824.797 where: short stacking energy: -342.852 Base-Backbone interact. energy: -1.173 local terms energy: -367.692986 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -68.943 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: 30.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1064.479816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.479816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.918928 (E_RNA) where: Base-Base interactions energy: -772.725 where: short stacking energy: -304.362 Base-Backbone interact. energy: -0.024 local terms energy: -337.170138 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -84.890 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: 45.439 (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: 403 Temperature: 1.350000 Total energy: -1036.832771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.832771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.412505 (E_RNA) where: Base-Base interactions energy: -759.670 where: short stacking energy: -296.865 Base-Backbone interact. energy: -3.336 local terms energy: -312.406735 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -52.032 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: 38.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1422.478023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.478023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.562905 (E_RNA) where: Base-Base interactions energy: -1035.181 where: short stacking energy: -402.835 Base-Backbone interact. energy: -3.935 local terms energy: -436.446395 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -85.599 flat angles C4'-P-C4' energy: -86.661 flat angles P-C4'-P energy: -65.010 tors. eta vs tors. theta energy: -132.023 Dist. restrs. and SS energy: 53.085 (S_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: 404 Temperature: 0.950000 Total energy: -1398.288072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.288072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.981216 (E_RNA) where: Base-Base interactions energy: -1014.347 where: short stacking energy: -416.960 Base-Backbone interact. energy: -4.209 local terms energy: -438.424862 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -80.304 flat angles C4'-P-C4' energy: -87.010 flat angles P-C4'-P energy: -66.949 tors. eta vs tors. theta energy: -131.285 Dist. restrs. and SS energy: 58.693 (S_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: 404 Temperature: 1.000000 Total energy: -1372.797182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.797182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.296641 (E_RNA) where: Base-Base interactions energy: -993.717 where: short stacking energy: -417.706 Base-Backbone interact. energy: -1.815 local terms energy: -417.764695 where: bonds (distance) C4'-P energy: -82.378 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -86.112 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -129.818 Dist. restrs. and SS energy: 40.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1367.591530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.591530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.641469 (E_RNA) where: Base-Base interactions energy: -1004.562 where: short stacking energy: -403.626 Base-Backbone interact. energy: -1.874 local terms energy: -414.205117 where: bonds (distance) C4'-P energy: -77.885 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -89.237 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -129.106 Dist. restrs. and SS energy: 53.050 (S_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: 404 Temperature: 1.100000 Total energy: -1325.153502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.153502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.075568 (E_RNA) where: Base-Base interactions energy: -974.507 where: short stacking energy: -412.544 Base-Backbone interact. energy: -0.396 local terms energy: -405.173153 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -131.074 Dist. restrs. and SS energy: 54.922 (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: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1273.300959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.300959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.000129 (E_RNA) where: Base-Base interactions energy: -925.173 where: short stacking energy: -380.279 Base-Backbone interact. energy: -0.656 local terms energy: -395.170680 where: bonds (distance) C4'-P energy: -67.760 bonds (distance) P-C4' energy: -69.895 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -117.518 Dist. restrs. and SS energy: 47.699 (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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1202.981812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.981812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.313328 (E_RNA) where: Base-Base interactions energy: -861.612 where: short stacking energy: -343.885 Base-Backbone interact. energy: -1.598 local terms energy: -390.104266 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -71.161 flat angles C4'-P-C4' energy: -88.930 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -110.075 Dist. restrs. and SS energy: 50.332 (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: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1182.275845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.275845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.820160 (E_RNA) where: Base-Base interactions energy: -874.816 where: short stacking energy: -343.081 Base-Backbone interact. energy: 2.738 local terms energy: -348.741824 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -108.581 Dist. restrs. and SS energy: 38.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1114.469106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.469106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.922347 (E_RNA) where: Base-Base interactions energy: -828.116 where: short stacking energy: -329.016 Base-Backbone interact. energy: 1.254 local terms energy: -335.060601 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -100.044 Dist. restrs. and SS energy: 47.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1061.380785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.380785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.473798 (E_RNA) where: Base-Base interactions energy: -766.634 where: short stacking energy: -302.979 Base-Backbone interact. energy: 0.421 local terms energy: -339.261388 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -76.316 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -90.118 Dist. restrs. and SS energy: 44.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1430.150754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.150754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.050782 (E_RNA) where: Base-Base interactions energy: -1026.769 where: short stacking energy: -417.163 Base-Backbone interact. energy: -1.978 local terms energy: -452.303880 where: bonds (distance) C4'-P energy: -86.705 bonds (distance) P-C4' energy: -85.311 flat angles C4'-P-C4' energy: -91.632 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -134.419 Dist. restrs. and SS energy: 50.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1403.721000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.721000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.498110 (E_RNA) where: Base-Base interactions energy: -1026.597 where: short stacking energy: -429.921 Base-Backbone interact. energy: -1.802 local terms energy: -428.099164 where: bonds (distance) C4'-P energy: -81.466 bonds (distance) P-C4' energy: -74.113 flat angles C4'-P-C4' energy: -84.299 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -132.055 Dist. restrs. and SS energy: 52.777 (S_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: 405 Temperature: 1.000000 Total energy: -1349.134092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.134092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.247249 (E_RNA) where: Base-Base interactions energy: -973.265 where: short stacking energy: -408.518 Base-Backbone interact. energy: -1.575 local terms energy: -420.407389 where: bonds (distance) C4'-P energy: -74.096 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -89.918 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -123.895 Dist. restrs. and SS energy: 46.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1364.191195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.191195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.080607 (E_RNA) where: Base-Base interactions energy: -995.728 where: short stacking energy: -405.037 Base-Backbone interact. energy: -2.247 local terms energy: -420.105990 where: bonds (distance) C4'-P energy: -73.589 bonds (distance) P-C4' energy: -77.967 flat angles C4'-P-C4' energy: -89.831 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -129.492 Dist. restrs. and SS energy: 53.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1312.933543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.933543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.762244 (E_RNA) where: Base-Base interactions energy: -957.763 where: short stacking energy: -386.588 Base-Backbone interact. energy: -3.291 local terms energy: -397.708035 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -75.337 flat angles C4'-P-C4' energy: -79.461 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -116.312 Dist. restrs. and SS energy: 45.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1267.960210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.960210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.930421 (E_RNA) where: Base-Base interactions energy: -912.721 where: short stacking energy: -386.357 Base-Backbone interact. energy: -1.052 local terms energy: -404.157323 where: bonds (distance) C4'-P energy: -77.654 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -66.001 tors. eta vs tors. theta energy: -119.885 Dist. restrs. and SS energy: 49.970 (S_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: 405 Temperature: 1.200000 Total energy: -1217.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.700195 (E_RNA) where: Base-Base interactions energy: -883.319 where: short stacking energy: -379.513 Base-Backbone interact. energy: -1.558 local terms energy: -372.823445 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -67.604 flat angles C4'-P-C4' energy: -81.089 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -109.441 Dist. restrs. and SS energy: 40.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1169.055819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.055819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.703078 (E_RNA) where: Base-Base interactions energy: -852.327 where: short stacking energy: -353.347 Base-Backbone interact. energy: 0.172 local terms energy: -355.547299 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -78.776 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -107.548 Dist. restrs. and SS energy: 38.647 (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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1093.272250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.272250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.540505 (E_RNA) where: Base-Base interactions energy: -769.828 where: short stacking energy: -306.278 Base-Backbone interact. energy: -2.839 local terms energy: -347.872799 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -96.283 Dist. restrs. and SS energy: 27.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1059.139189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.139189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.016416 (E_RNA) where: Base-Base interactions energy: -777.977 where: short stacking energy: -323.099 Base-Backbone interact. energy: -0.284 local terms energy: -326.754793 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -87.122 Dist. restrs. and SS energy: 45.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1455.440133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.440133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.803516 (E_RNA) where: Base-Base interactions energy: -1067.953 where: short stacking energy: -431.386 Base-Backbone interact. energy: -1.034 local terms energy: -438.816500 where: bonds (distance) C4'-P energy: -75.087 bonds (distance) P-C4' energy: -77.412 flat angles C4'-P-C4' energy: -89.116 flat angles P-C4'-P energy: -65.922 tors. eta vs tors. theta energy: -131.280 Dist. restrs. and SS energy: 52.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1411.846290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.846290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.627923 (E_RNA) where: Base-Base interactions energy: -1027.046 where: short stacking energy: -428.823 Base-Backbone interact. energy: -3.722 local terms energy: -434.860002 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -72.998 flat angles C4'-P-C4' energy: -93.454 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -128.612 Dist. restrs. and SS energy: 53.782 (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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1365.508650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.508650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.527123 (E_RNA) where: Base-Base interactions energy: -990.009 where: short stacking energy: -398.297 Base-Backbone interact. energy: -3.135 local terms energy: -425.382860 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -86.970 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -128.954 Dist. restrs. and SS energy: 53.018 (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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1330.594357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.594357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.790192 (E_RNA) where: Base-Base interactions energy: -970.833 where: short stacking energy: -406.631 Base-Backbone interact. energy: 1.413 local terms energy: -411.369765 where: bonds (distance) C4'-P energy: -74.443 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -86.396 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -128.705 Dist. restrs. and SS energy: 50.196 (S_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: 406 Temperature: 1.100000 Total energy: -1332.038475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.038475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.281650 (E_RNA) where: Base-Base interactions energy: -1009.012 where: short stacking energy: -403.878 Base-Backbone interact. energy: -0.766 local terms energy: -376.503744 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -73.050 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -121.224 Dist. restrs. and SS energy: 54.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1261.322869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.322869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.397037 (E_RNA) where: Base-Base interactions energy: -939.295 where: short stacking energy: -384.783 Base-Backbone interact. energy: -1.980 local terms energy: -371.121968 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -63.765 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -120.266 Dist. restrs. and SS energy: 51.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1236.289973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.289973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.879003 (E_RNA) where: Base-Base interactions energy: -900.491 where: short stacking energy: -362.788 Base-Backbone interact. energy: -1.863 local terms energy: -376.525064 where: bonds (distance) C4'-P energy: -71.899 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 42.589 (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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1149.802416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.802416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.429804 (E_RNA) where: Base-Base interactions energy: -850.052 where: short stacking energy: -344.764 Base-Backbone interact. energy: -2.562 local terms energy: -340.816068 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -96.560 Dist. restrs. and SS energy: 43.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1135.958907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.958907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.362800 (E_RNA) where: Base-Base interactions energy: -847.975 where: short stacking energy: -358.206 Base-Backbone interact. energy: -1.250 local terms energy: -332.138503 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -100.378 Dist. restrs. and SS energy: 45.404 (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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1052.070060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.070060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.741530 (E_RNA) where: Base-Base interactions energy: -769.160 where: short stacking energy: -324.602 Base-Backbone interact. energy: 0.270 local terms energy: -334.851753 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -88.837 Dist. restrs. and SS energy: 51.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1438.701737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.701737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.666003 (E_RNA) where: Base-Base interactions energy: -1032.764 where: short stacking energy: -425.206 Base-Backbone interact. energy: -4.186 local terms energy: -448.715121 where: bonds (distance) C4'-P energy: -79.542 bonds (distance) P-C4' energy: -90.788 flat angles C4'-P-C4' energy: -84.081 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -130.995 Dist. restrs. and SS energy: 46.964 (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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1393.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.615194 (E_RNA) where: Base-Base interactions energy: -1012.558 where: short stacking energy: -419.403 Base-Backbone interact. energy: -1.411 local terms energy: -426.645423 where: bonds (distance) C4'-P energy: -77.539 bonds (distance) P-C4' energy: -77.566 flat angles C4'-P-C4' energy: -86.288 flat angles P-C4'-P energy: -57.531 tors. eta vs tors. theta energy: -127.722 Dist. restrs. and SS energy: 46.739 (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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1371.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.801029 (E_RNA) where: Base-Base interactions energy: -1012.956 where: short stacking energy: -400.726 Base-Backbone interact. energy: -1.663 local terms energy: -408.182876 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -88.021 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -132.329 Dist. restrs. and SS energy: 51.377 (S_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: 407 Temperature: 1.050000 Total energy: -1338.173323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.183515 (E_RNA) where: Base-Base interactions energy: -974.702 where: short stacking energy: -405.903 Base-Backbone interact. energy: -2.503 local terms energy: -406.979270 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -74.565 flat angles C4'-P-C4' energy: -82.317 flat angles P-C4'-P energy: -56.188 tors. eta vs tors. theta energy: -127.710 Dist. restrs. and SS energy: 46.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1295.383193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.383193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.479504 (E_RNA) where: Base-Base interactions energy: -948.050 where: short stacking energy: -387.221 Base-Backbone interact. energy: -2.402 local terms energy: -393.027902 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -78.925 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -116.570 Dist. restrs. and SS energy: 48.096 (S_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: -1288.328619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.328619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.642960 (E_RNA) where: Base-Base interactions energy: -943.322 where: short stacking energy: -380.006 Base-Backbone interact. energy: -1.785 local terms energy: -385.535689 where: bonds (distance) C4'-P energy: -75.798 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -70.680 flat angles P-C4'-P energy: -53.791 tors. eta vs tors. theta energy: -111.848 Dist. restrs. and SS energy: 42.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1253.417446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.417446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.516418 (E_RNA) where: Base-Base interactions energy: -927.383 where: short stacking energy: -374.438 Base-Backbone interact. energy: -0.380 local terms energy: -372.753156 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -116.833 Dist. restrs. and SS energy: 47.099 (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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1147.197819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.197819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.933299 (E_RNA) where: Base-Base interactions energy: -838.779 where: short stacking energy: -353.844 Base-Backbone interact. energy: -2.064 local terms energy: -352.090328 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -63.102 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -106.136 Dist. restrs. and SS energy: 45.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1157.858464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.858464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.113915 (E_RNA) where: Base-Base interactions energy: -824.589 where: short stacking energy: -333.759 Base-Backbone interact. energy: 2.397 local terms energy: -365.921201 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -78.113 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -100.547 Dist. restrs. and SS energy: 30.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1051.319907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.319907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.773344 (E_RNA) where: Base-Base interactions energy: -778.731 where: short stacking energy: -311.258 Base-Backbone interact. energy: -0.002 local terms energy: -314.040598 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -90.496 Dist. restrs. and SS energy: 41.453 (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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1417.463238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.463238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.428862 (E_RNA) where: Base-Base interactions energy: -1029.808 where: short stacking energy: -399.541 Base-Backbone interact. energy: -1.745 local terms energy: -437.875154 where: bonds (distance) C4'-P energy: -80.339 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -85.476 flat angles P-C4'-P energy: -63.542 tors. eta vs tors. theta energy: -130.317 Dist. restrs. and SS energy: 51.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1433.537467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.537467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.641662 (E_RNA) where: Base-Base interactions energy: -1044.963 where: short stacking energy: -420.522 Base-Backbone interact. energy: -2.881 local terms energy: -436.797160 where: bonds (distance) C4'-P energy: -78.641 bonds (distance) P-C4' energy: -75.448 flat angles C4'-P-C4' energy: -84.901 flat angles P-C4'-P energy: -64.350 tors. eta vs tors. theta energy: -133.458 Dist. restrs. and SS energy: 51.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1383.711146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.711146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.287983 (E_RNA) where: Base-Base interactions energy: -1025.710 where: short stacking energy: -410.088 Base-Backbone interact. energy: -1.105 local terms energy: -413.472238 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -83.991 flat angles P-C4'-P energy: -60.677 tors. eta vs tors. theta energy: -135.623 Dist. restrs. and SS energy: 56.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1356.341058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.341058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.913293 (E_RNA) where: Base-Base interactions energy: -964.926 where: short stacking energy: -396.360 Base-Backbone interact. energy: -3.102 local terms energy: -433.884974 where: bonds (distance) C4'-P energy: -78.617 bonds (distance) P-C4' energy: -79.444 flat angles C4'-P-C4' energy: -89.945 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -125.142 Dist. restrs. and SS energy: 45.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1283.059824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.059824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.931542 (E_RNA) where: Base-Base interactions energy: -938.797 where: short stacking energy: -391.261 Base-Backbone interact. energy: -2.140 local terms energy: -385.994595 where: bonds (distance) C4'-P energy: -76.690 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -86.141 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -115.062 Dist. restrs. and SS energy: 43.872 (S_DIST_RNA) chem. 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: -1273.491118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.491118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.672568 (E_RNA) where: Base-Base interactions energy: -929.886 where: short stacking energy: -377.928 Base-Backbone interact. energy: 2.168 local terms energy: -393.954568 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -128.641 Dist. restrs. and SS energy: 48.181 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1183.436628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.436628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.086192 (E_RNA) where: Base-Base interactions energy: -842.165 where: short stacking energy: -348.630 Base-Backbone interact. energy: -1.460 local terms energy: -387.461891 where: bonds (distance) C4'-P energy: -65.824 bonds (distance) P-C4' energy: -76.991 flat angles C4'-P-C4' energy: -81.212 flat angles P-C4'-P energy: -58.686 tors. eta vs tors. theta energy: -104.749 Dist. restrs. and SS energy: 47.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1170.011832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.011832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.889119 (E_RNA) where: Base-Base interactions energy: -862.602 where: short stacking energy: -325.432 Base-Backbone interact. energy: -0.523 local terms energy: -352.764342 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -104.465 Dist. restrs. and SS energy: 45.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1157.348405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.348405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.740526 (E_RNA) where: Base-Base interactions energy: -850.977 where: short stacking energy: -353.506 Base-Backbone interact. energy: -0.856 local terms energy: -345.907757 where: bonds (distance) C4'-P energy: -61.058 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -71.231 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -104.021 Dist. restrs. and SS energy: 40.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1124.702415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.702415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.004810 (E_RNA) where: Base-Base interactions energy: -828.709 where: short stacking energy: -330.841 Base-Backbone interact. energy: 0.473 local terms energy: -340.768226 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -48.651 tors. eta vs tors. theta energy: -102.285 Dist. restrs. and SS energy: 44.302 (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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1417.921050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.921050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.168586 (E_RNA) where: Base-Base interactions energy: -1034.014 where: short stacking energy: -416.883 Base-Backbone interact. energy: -0.316 local terms energy: -434.838229 where: bonds (distance) C4'-P energy: -73.835 bonds (distance) P-C4' energy: -78.978 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -132.194 Dist. restrs. and SS energy: 51.248 (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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1394.725620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.725620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.619176 (E_RNA) where: Base-Base interactions energy: -1027.668 where: short stacking energy: -402.003 Base-Backbone interact. energy: -2.808 local terms energy: -419.142984 where: bonds (distance) C4'-P energy: -82.998 bonds (distance) P-C4' energy: -77.870 flat angles C4'-P-C4' energy: -84.226 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -119.988 Dist. restrs. and SS energy: 54.894 (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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1368.491825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.491825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.277152 (E_RNA) where: Base-Base interactions energy: -1001.090 where: short stacking energy: -407.335 Base-Backbone interact. energy: -1.744 local terms energy: -422.442761 where: bonds (distance) C4'-P energy: -76.020 bonds (distance) P-C4' energy: -73.144 flat angles C4'-P-C4' energy: -87.478 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -133.275 Dist. restrs. and SS energy: 56.785 (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: 409 Temperature: 1.050000 Total energy: -1292.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.142873 (E_RNA) where: Base-Base interactions energy: -958.781 where: short stacking energy: -380.440 Base-Backbone interact. energy: -1.089 local terms energy: -380.273425 where: bonds (distance) C4'-P energy: -65.914 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -88.323 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -119.679 Dist. restrs. and SS energy: 47.697 (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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1308.298381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.298381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.845341 (E_RNA) where: Base-Base interactions energy: -965.928 where: short stacking energy: -384.338 Base-Backbone interact. energy: -0.918 local terms energy: -385.000162 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -119.386 Dist. restrs. and SS energy: 43.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1253.665192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.665192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.841777 (E_RNA) where: Base-Base interactions energy: -919.391 where: short stacking energy: -410.874 Base-Backbone interact. energy: 3.030 local terms energy: -380.481558 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -124.626 Dist. restrs. and SS energy: 43.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1241.564580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.564580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.677765 (E_RNA) where: Base-Base interactions energy: -908.186 where: short stacking energy: -388.912 Base-Backbone interact. energy: -1.035 local terms energy: -378.456435 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -79.992 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -114.782 Dist. restrs. and SS energy: 46.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1190.537093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.537093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.702995 (E_RNA) where: Base-Base interactions energy: -864.758 where: short stacking energy: -363.120 Base-Backbone interact. energy: -1.571 local terms energy: -361.374866 where: bonds (distance) C4'-P energy: -64.851 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -73.125 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -123.853 Dist. restrs. and SS energy: 37.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1168.083914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.083914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.947738 (E_RNA) where: Base-Base interactions energy: -863.100 where: short stacking energy: -368.347 Base-Backbone interact. energy: -0.433 local terms energy: -358.414672 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -72.125 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -110.320 Dist. restrs. and SS energy: 53.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1117.002771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.002771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.012569 (E_RNA) where: Base-Base interactions energy: -836.020 where: short stacking energy: -348.285 Base-Backbone interact. energy: 3.717 local terms energy: -331.709362 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -50.328 tors. eta vs tors. theta energy: -97.833 Dist. restrs. and SS energy: 47.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1430.787232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.787232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.200347 (E_RNA) where: Base-Base interactions energy: -1053.028 where: short stacking energy: -421.029 Base-Backbone interact. energy: -1.354 local terms energy: -427.818655 where: bonds (distance) C4'-P energy: -71.368 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -91.243 flat angles P-C4'-P energy: -61.604 tors. eta vs tors. theta energy: -126.078 Dist. restrs. and SS energy: 51.413 (S_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: 410 Temperature: 0.950000 Total energy: -1406.424501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.424501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.196825 (E_RNA) where: Base-Base interactions energy: -1023.864 where: short stacking energy: -419.659 Base-Backbone interact. energy: -0.802 local terms energy: -430.530195 where: bonds (distance) C4'-P energy: -80.562 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -133.074 Dist. restrs. and SS energy: 48.772 (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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1379.650484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.650484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.998413 (E_RNA) where: Base-Base interactions energy: -1012.485 where: short stacking energy: -410.073 Base-Backbone interact. energy: -2.438 local terms energy: -420.074933 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -79.033 flat angles C4'-P-C4' energy: -83.459 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -128.325 Dist. restrs. and SS energy: 55.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1324.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.415431 (E_RNA) where: Base-Base interactions energy: -951.163 where: short stacking energy: -384.891 Base-Backbone interact. energy: -1.408 local terms energy: -418.844465 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -76.486 flat angles C4'-P-C4' energy: -87.455 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -127.035 Dist. restrs. and SS energy: 46.493 (S_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: 410 Temperature: 1.100000 Total energy: -1263.682280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.682280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.164314 (E_RNA) where: Base-Base interactions energy: -911.996 where: short stacking energy: -380.070 Base-Backbone interact. energy: -1.615 local terms energy: -398.552915 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -125.601 Dist. restrs. and SS energy: 48.482 (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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1286.069998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.069998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.485948 (E_RNA) where: Base-Base interactions energy: -958.049 where: short stacking energy: -387.564 Base-Backbone interact. energy: -0.114 local terms energy: -382.322583 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -121.087 Dist. restrs. and SS energy: 54.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1225.932447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.932447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.626327 (E_RNA) where: Base-Base interactions energy: -893.567 where: short stacking energy: -367.363 Base-Backbone interact. energy: -1.805 local terms energy: -378.253912 where: bonds (distance) C4'-P energy: -71.426 bonds (distance) P-C4' energy: -66.045 flat angles C4'-P-C4' energy: -78.332 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -112.879 Dist. restrs. and SS energy: 47.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1172.166189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.166189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.227115 (E_RNA) where: Base-Base interactions energy: -852.470 where: short stacking energy: -345.692 Base-Backbone interact. energy: 1.543 local terms energy: -362.299603 where: bonds (distance) C4'-P energy: -69.853 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -78.206 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -104.405 Dist. restrs. and SS energy: 41.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1116.167620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.167620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.622081 (E_RNA) where: Base-Base interactions energy: -802.100 where: short stacking energy: -335.417 Base-Backbone interact. energy: -0.617 local terms energy: -360.905228 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -69.079 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -103.878 Dist. restrs. and SS energy: 47.454 (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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1102.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.802772 (E_RNA) where: Base-Base interactions energy: -812.716 where: short stacking energy: -320.790 Base-Backbone interact. energy: 0.136 local terms energy: -333.223010 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -100.757 Dist. restrs. and SS energy: 43.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1426.395616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.395616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.842533 (E_RNA) where: Base-Base interactions energy: -1041.846 where: short stacking energy: -406.075 Base-Backbone interact. energy: -4.433 local terms energy: -429.563459 where: bonds (distance) C4'-P energy: -82.925 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -90.284 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -127.628 Dist. restrs. and SS energy: 49.447 (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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1394.389109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.389109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.853533 (E_RNA) where: Base-Base interactions energy: -1007.722 where: short stacking energy: -406.648 Base-Backbone interact. energy: -2.426 local terms energy: -438.705533 where: bonds (distance) C4'-P energy: -73.348 bonds (distance) P-C4' energy: -82.347 flat angles C4'-P-C4' energy: -90.655 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -133.719 Dist. restrs. and SS energy: 54.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1396.761172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.761172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.888480 (E_RNA) where: Base-Base interactions energy: -1011.040 where: short stacking energy: -407.783 Base-Backbone interact. energy: 0.623 local terms energy: -436.471033 where: bonds (distance) C4'-P energy: -78.691 bonds (distance) P-C4' energy: -78.101 flat angles C4'-P-C4' energy: -89.949 flat angles P-C4'-P energy: -61.126 tors. eta vs tors. theta energy: -128.604 Dist. restrs. and SS energy: 50.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1331.026721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.026721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.430559 (E_RNA) where: Base-Base interactions energy: -966.050 where: short stacking energy: -383.152 Base-Backbone interact. energy: -2.162 local terms energy: -411.219033 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -75.043 flat angles C4'-P-C4' energy: -91.264 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -117.683 Dist. restrs. and SS energy: 48.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1302.700087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.700087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.261176 (E_RNA) where: Base-Base interactions energy: -957.458 where: short stacking energy: -383.488 Base-Backbone interact. energy: 2.171 local terms energy: -387.974240 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -81.483 flat angles P-C4'-P energy: -57.988 tors. eta vs tors. theta energy: -111.058 Dist. restrs. and SS energy: 40.561 (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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1245.139673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.139673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.682824 (E_RNA) where: Base-Base interactions energy: -908.630 where: short stacking energy: -359.492 Base-Backbone interact. energy: -1.488 local terms energy: -379.564708 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -85.830 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -112.612 Dist. restrs. and SS energy: 44.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1246.299889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.299889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.922710 (E_RNA) where: Base-Base interactions energy: -945.580 where: short stacking energy: -390.486 Base-Backbone interact. energy: -0.881 local terms energy: -356.461443 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -129.594 Dist. restrs. and SS energy: 56.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1137.506163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.506163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.257343 (E_RNA) where: Base-Base interactions energy: -825.524 where: short stacking energy: -330.094 Base-Backbone interact. energy: 3.236 local terms energy: -352.970173 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -71.447 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -105.673 Dist. restrs. and SS energy: 37.751 (S_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: 411 Temperature: 1.300000 Total energy: -1116.163896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.163896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.766445 (E_RNA) where: Base-Base interactions energy: -810.611 where: short stacking energy: -309.868 Base-Backbone interact. energy: 0.059 local terms energy: -343.214626 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -67.898 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -98.166 Dist. restrs. and SS energy: 37.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1070.321235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.321235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.238355 (E_RNA) where: Base-Base interactions energy: -783.590 where: short stacking energy: -312.116 Base-Backbone interact. energy: -2.121 local terms energy: -322.527819 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -52.350 tors. eta vs tors. theta energy: -91.604 Dist. restrs. and SS energy: 37.917 (S_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: 412 Temperature: 0.900000 Total energy: -1424.319019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.319019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.319765 (E_RNA) where: Base-Base interactions energy: -1023.719 where: short stacking energy: -423.136 Base-Backbone interact. energy: 0.283 local terms energy: -455.883877 where: bonds (distance) C4'-P energy: -85.773 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -87.515 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -136.942 Dist. restrs. and SS energy: 55.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1412.888064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.888064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.750412 (E_RNA) where: Base-Base interactions energy: -1016.682 where: short stacking energy: -422.052 Base-Backbone interact. energy: -3.565 local terms energy: -443.503280 where: bonds (distance) C4'-P energy: -85.121 bonds (distance) P-C4' energy: -82.842 flat angles C4'-P-C4' energy: -77.345 flat angles P-C4'-P energy: -68.478 tors. eta vs tors. theta energy: -129.717 Dist. restrs. and SS energy: 50.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1409.852104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.852104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.449810 (E_RNA) where: Base-Base interactions energy: -1051.768 where: short stacking energy: -420.996 Base-Backbone interact. energy: -3.384 local terms energy: -415.297681 where: bonds (distance) C4'-P energy: -75.861 bonds (distance) P-C4' energy: -74.138 flat angles C4'-P-C4' energy: -79.820 flat angles P-C4'-P energy: -57.569 tors. eta vs tors. theta energy: -127.910 Dist. restrs. and SS energy: 60.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1356.568884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.568884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.630762 (E_RNA) where: Base-Base interactions energy: -989.630 where: short stacking energy: -409.478 Base-Backbone interact. energy: -3.689 local terms energy: -410.311446 where: bonds (distance) C4'-P energy: -77.011 bonds (distance) P-C4' energy: -63.158 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -60.346 tors. eta vs tors. theta energy: -128.294 Dist. restrs. and SS energy: 47.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1320.630810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.630810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.924049 (E_RNA) where: Base-Base interactions energy: -946.156 where: short stacking energy: -382.198 Base-Backbone interact. energy: -0.693 local terms energy: -416.075552 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -93.873 flat angles P-C4'-P energy: -57.229 tors. eta vs tors. theta energy: -115.062 Dist. restrs. and SS energy: 42.293 (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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1256.069173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.069173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.556852 (E_RNA) where: Base-Base interactions energy: -899.918 where: short stacking energy: -375.971 Base-Backbone interact. energy: 2.693 local terms energy: -406.331409 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -53.534 tors. eta vs tors. theta energy: -120.786 Dist. restrs. and SS energy: 47.488 (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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1195.456197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.456197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.619294 (E_RNA) where: Base-Base interactions energy: -885.411 where: short stacking energy: -367.344 Base-Backbone interact. energy: -0.339 local terms energy: -350.868952 where: bonds (distance) C4'-P energy: -61.773 bonds (distance) P-C4' energy: -72.889 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -100.835 Dist. restrs. and SS energy: 41.163 (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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1197.530836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.670604 (E_RNA) where: Base-Base interactions energy: -872.176 where: short stacking energy: -340.790 Base-Backbone interact. energy: -1.129 local terms energy: -376.365724 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -76.906 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -105.600 Dist. restrs. and SS energy: 52.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1143.575015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.575015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.559722 (E_RNA) where: Base-Base interactions energy: -833.442 where: short stacking energy: -342.281 Base-Backbone interact. energy: -3.164 local terms energy: -339.954197 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -101.294 Dist. restrs. and SS energy: 32.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1033.967969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.967969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.906631 (E_RNA) where: Base-Base interactions energy: -754.292 where: short stacking energy: -321.402 Base-Backbone interact. energy: -0.052 local terms energy: -320.562545 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -93.801 Dist. restrs. and SS energy: 40.939 (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: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1431.732049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.732049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.863628 (E_RNA) where: Base-Base interactions energy: -1045.926 where: short stacking energy: -429.927 Base-Backbone interact. energy: -1.351 local terms energy: -437.586896 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -75.828 flat angles C4'-P-C4' energy: -90.852 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -130.562 Dist. restrs. and SS energy: 53.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1420.126634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.126634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.376687 (E_RNA) where: Base-Base interactions energy: -1034.327 where: short stacking energy: -414.157 Base-Backbone interact. energy: -3.121 local terms energy: -436.928479 where: bonds (distance) C4'-P energy: -76.461 bonds (distance) P-C4' energy: -73.824 flat angles C4'-P-C4' energy: -89.974 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: 54.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1377.348039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.348039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.256615 (E_RNA) where: Base-Base interactions energy: -1001.558 where: short stacking energy: -418.930 Base-Backbone interact. energy: -3.340 local terms energy: -423.358428 where: bonds (distance) C4'-P energy: -78.247 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -82.088 flat angles P-C4'-P energy: -65.448 tors. eta vs tors. theta energy: -125.967 Dist. restrs. and SS energy: 50.909 (S_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: 413 Temperature: 1.050000 Total energy: -1328.380792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.380792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.462393 (E_RNA) where: Base-Base interactions energy: -971.915 where: short stacking energy: -386.530 Base-Backbone interact. energy: -0.584 local terms energy: -397.962865 where: bonds (distance) C4'-P energy: -84.861 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -119.256 Dist. restrs. and SS energy: 42.082 (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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1292.263089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.263089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.657294 (E_RNA) where: Base-Base interactions energy: -951.556 where: short stacking energy: -404.584 Base-Backbone interact. energy: -2.630 local terms energy: -386.471130 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -121.538 Dist. restrs. and SS energy: 48.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1284.685638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.685638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.361061 (E_RNA) where: Base-Base interactions energy: -941.945 where: short stacking energy: -390.231 Base-Backbone interact. energy: -1.439 local terms energy: -386.977454 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -84.778 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -120.722 Dist. restrs. and SS energy: 45.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1219.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.893109 (E_RNA) where: Base-Base interactions energy: -894.336 where: short stacking energy: -353.369 Base-Backbone interact. energy: 5.506 local terms energy: -381.062747 where: bonds (distance) C4'-P energy: -75.426 bonds (distance) P-C4' energy: -77.047 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -50.706 tors. eta vs tors. theta energy: -104.579 Dist. restrs. and SS energy: 49.951 (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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1203.565753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.565753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.217707 (E_RNA) where: Base-Base interactions energy: -911.635 where: short stacking energy: -372.645 Base-Backbone interact. energy: -1.897 local terms energy: -346.685795 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -114.826 Dist. restrs. and SS energy: 56.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1120.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.647356 (E_RNA) where: Base-Base interactions energy: -836.486 where: short stacking energy: -344.026 Base-Backbone interact. energy: 0.846 local terms energy: -320.007211 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -96.628 Dist. restrs. and SS energy: 35.117 (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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1083.629600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.629600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.604633 (E_RNA) where: Base-Base interactions energy: -815.960 where: short stacking energy: -337.888 Base-Backbone interact. energy: -1.656 local terms energy: -312.989451 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -93.502 Dist. restrs. and SS energy: 46.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1417.355332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.355332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.944925 (E_RNA) where: Base-Base interactions energy: -1051.167 where: short stacking energy: -427.788 Base-Backbone interact. energy: -1.097 local terms energy: -421.680765 where: bonds (distance) C4'-P energy: -74.515 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -77.526 flat angles P-C4'-P energy: -58.819 tors. eta vs tors. theta energy: -126.725 Dist. restrs. and SS energy: 56.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1417.975733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.975733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.007529 (E_RNA) where: Base-Base interactions energy: -1025.386 where: short stacking energy: -417.862 Base-Backbone interact. energy: 0.379 local terms energy: -442.000484 where: bonds (distance) C4'-P energy: -73.639 bonds (distance) P-C4' energy: -79.755 flat angles C4'-P-C4' energy: -90.290 flat angles P-C4'-P energy: -62.567 tors. eta vs tors. theta energy: -135.749 Dist. restrs. and SS energy: 49.032 (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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1385.683604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.683604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.773570 (E_RNA) where: Base-Base interactions energy: -1015.808 where: short stacking energy: -424.884 Base-Backbone interact. energy: -1.975 local terms energy: -416.990907 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -69.724 flat angles C4'-P-C4' energy: -86.516 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -128.674 Dist. restrs. and SS energy: 49.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1324.765937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.765937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.526135 (E_RNA) where: Base-Base interactions energy: -985.587 where: short stacking energy: -397.487 Base-Backbone interact. energy: 0.700 local terms energy: -381.639634 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -58.022 tors. eta vs tors. theta energy: -118.610 Dist. restrs. and SS energy: 41.760 (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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1280.943713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.943713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.131363 (E_RNA) where: Base-Base interactions energy: -914.399 where: short stacking energy: -379.527 Base-Backbone interact. energy: 3.081 local terms energy: -415.813347 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -79.560 flat angles C4'-P-C4' energy: -91.587 flat angles P-C4'-P energy: -56.466 tors. eta vs tors. theta energy: -117.069 Dist. restrs. and SS energy: 46.188 (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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1248.688071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.688071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.118761 (E_RNA) where: Base-Base interactions energy: -922.281 where: short stacking energy: -374.495 Base-Backbone interact. energy: -2.731 local terms energy: -374.107013 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -83.714 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -120.309 Dist. restrs. and SS energy: 50.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1213.111827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.111827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.096506 (E_RNA) where: Base-Base interactions energy: -875.081 where: short stacking energy: -345.924 Base-Backbone interact. energy: -2.648 local terms energy: -381.367756 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -82.287 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -107.451 Dist. restrs. and SS energy: 45.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1207.549153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.549153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.001074 (E_RNA) where: Base-Base interactions energy: -900.463 where: short stacking energy: -366.496 Base-Backbone interact. energy: -0.489 local terms energy: -363.049475 where: bonds (distance) C4'-P energy: -72.015 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -82.902 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -121.458 Dist. restrs. and SS energy: 56.452 (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: 414 Temperature: 1.300000 Total energy: -1099.292751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.292751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.382521 (E_RNA) where: Base-Base interactions energy: -801.202 where: short stacking energy: -314.651 Base-Backbone interact. energy: -0.445 local terms energy: -335.735596 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -97.638 Dist. restrs. and SS energy: 38.090 (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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1125.899285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.899285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.256465 (E_RNA) where: Base-Base interactions energy: -827.476 where: short stacking energy: -340.186 Base-Backbone interact. energy: -2.146 local terms energy: -335.634047 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -99.242 Dist. restrs. and SS energy: 39.357 (S_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: 415 Temperature: 0.900000 Total energy: -1412.120387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.120387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.636182 (E_RNA) where: Base-Base interactions energy: -1033.512 where: short stacking energy: -422.610 Base-Backbone interact. energy: -2.917 local terms energy: -433.207475 where: bonds (distance) C4'-P energy: -71.551 bonds (distance) P-C4' energy: -77.302 flat angles C4'-P-C4' energy: -85.279 flat angles P-C4'-P energy: -67.074 tors. eta vs tors. theta energy: -132.001 Dist. restrs. and SS energy: 57.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1417.510274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.510274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.993781 (E_RNA) where: Base-Base interactions energy: -1038.198 where: short stacking energy: -426.988 Base-Backbone interact. energy: 0.074 local terms energy: -428.869712 where: bonds (distance) C4'-P energy: -72.591 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -86.537 flat angles P-C4'-P energy: -61.954 tors. eta vs tors. theta energy: -138.328 Dist. restrs. and SS energy: 49.484 (S_DIST_RNA) chem. 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: -1391.620057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.620057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.706755 (E_RNA) where: Base-Base interactions energy: -1023.739 where: short stacking energy: -421.035 Base-Backbone interact. energy: -4.003 local terms energy: -413.965006 where: bonds (distance) C4'-P energy: -75.426 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -73.951 flat angles P-C4'-P energy: -68.028 tors. eta vs tors. theta energy: -130.666 Dist. restrs. and SS energy: 50.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1344.510494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.510494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.400804 (E_RNA) where: Base-Base interactions energy: -972.863 where: short stacking energy: -389.191 Base-Backbone interact. energy: -0.631 local terms energy: -414.906347 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -72.488 flat angles C4'-P-C4' energy: -90.406 flat angles P-C4'-P energy: -59.945 tors. eta vs tors. theta energy: -119.048 Dist. restrs. and SS energy: 43.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1275.637514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.637514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.725568 (E_RNA) where: Base-Base interactions energy: -950.594 where: short stacking energy: -393.684 Base-Backbone interact. energy: -1.733 local terms energy: -379.398859 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -72.525 flat angles C4'-P-C4' energy: -82.647 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -115.316 Dist. restrs. and SS energy: 56.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1267.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.151066 (E_RNA) where: Base-Base interactions energy: -921.402 where: short stacking energy: -376.523 Base-Backbone interact. energy: 2.537 local terms energy: -395.286450 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -69.561 flat angles C4'-P-C4' energy: -85.794 flat angles P-C4'-P energy: -56.163 tors. eta vs tors. theta energy: -122.951 Dist. restrs. and SS energy: 47.078 (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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1268.395550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.395550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.883659 (E_RNA) where: Base-Base interactions energy: -922.621 where: short stacking energy: -386.123 Base-Backbone interact. energy: -0.700 local terms energy: -391.563075 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -67.678 flat angles C4'-P-C4' energy: -88.142 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -120.060 Dist. restrs. and SS energy: 46.488 (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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1211.314790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.314790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.523196 (E_RNA) where: Base-Base interactions energy: -908.817 where: short stacking energy: -380.120 Base-Backbone interact. energy: -1.407 local terms energy: -355.299449 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -116.351 Dist. restrs. and SS energy: 54.208 (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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1140.008164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.008164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.779780 (E_RNA) where: Base-Base interactions energy: -813.129 where: short stacking energy: -332.239 Base-Backbone interact. energy: 1.043 local terms energy: -369.694233 where: bonds (distance) C4'-P energy: -72.767 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -71.572 flat angles P-C4'-P energy: -64.463 tors. eta vs tors. theta energy: -100.527 Dist. restrs. and SS energy: 41.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1060.820877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.820877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.338308 (E_RNA) where: Base-Base interactions energy: -790.757 where: short stacking energy: -326.282 Base-Backbone interact. energy: -0.050 local terms energy: -309.531633 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -102.631 Dist. restrs. and SS energy: 39.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1443.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.353781 (E_RNA) where: Base-Base interactions energy: -1045.490 where: short stacking energy: -427.171 Base-Backbone interact. energy: -1.146 local terms energy: -449.717299 where: bonds (distance) C4'-P energy: -87.498 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -89.762 flat angles P-C4'-P energy: -62.367 tors. eta vs tors. theta energy: -132.222 Dist. restrs. and SS energy: 53.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1414.189331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.189331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.175317 (E_RNA) where: Base-Base interactions energy: -1039.464 where: short stacking energy: -414.865 Base-Backbone interact. energy: -3.498 local terms energy: -430.213550 where: bonds (distance) C4'-P energy: -74.629 bonds (distance) P-C4' energy: -72.156 flat angles C4'-P-C4' energy: -91.146 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -128.990 Dist. restrs. and SS energy: 58.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1387.537205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.537205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.935607 (E_RNA) where: Base-Base interactions energy: -1011.179 where: short stacking energy: -401.613 Base-Backbone interact. energy: -3.277 local terms energy: -416.479647 where: bonds (distance) C4'-P energy: -75.014 bonds (distance) P-C4' energy: -71.809 flat angles C4'-P-C4' energy: -77.527 flat angles P-C4'-P energy: -65.031 tors. eta vs tors. theta energy: -127.099 Dist. restrs. and SS energy: 43.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1331.732007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.732007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.424125 (E_RNA) where: Base-Base interactions energy: -983.444 where: short stacking energy: -418.155 Base-Backbone interact. energy: -0.544 local terms energy: -403.436361 where: bonds (distance) C4'-P energy: -71.528 bonds (distance) P-C4' energy: -73.100 flat angles C4'-P-C4' energy: -78.734 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -133.480 Dist. restrs. and SS energy: 55.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1314.295504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.295504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.235443 (E_RNA) where: Base-Base interactions energy: -948.538 where: short stacking energy: -382.619 Base-Backbone interact. energy: 0.859 local terms energy: -408.556505 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -76.891 flat angles C4'-P-C4' energy: -80.398 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: -122.030 Dist. restrs. and SS energy: 41.940 (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: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1275.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.418731 (E_RNA) where: Base-Base interactions energy: -936.372 where: short stacking energy: -362.998 Base-Backbone interact. energy: -3.363 local terms energy: -375.684121 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -74.798 flat angles C4'-P-C4' energy: -77.158 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -104.347 Dist. restrs. and SS energy: 39.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1222.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.677187 (E_RNA) where: Base-Base interactions energy: -891.659 where: short stacking energy: -362.573 Base-Backbone interact. energy: 1.261 local terms energy: -374.278307 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -116.516 Dist. restrs. and SS energy: 41.994 (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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1174.139722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.139722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.048130 (E_RNA) where: Base-Base interactions energy: -861.038 where: short stacking energy: -363.589 Base-Backbone interact. energy: 0.528 local terms energy: -363.538767 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -105.711 Dist. restrs. and SS energy: 49.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1135.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.754943 (E_RNA) where: Base-Base interactions energy: -828.205 where: short stacking energy: -338.615 Base-Backbone interact. energy: -1.956 local terms energy: -345.593901 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -76.673 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -55.445 tors. eta vs tors. theta energy: -96.468 Dist. restrs. and SS energy: 40.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1017.947539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.947539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.137263 (E_RNA) where: Base-Base interactions energy: -721.410 where: short stacking energy: -297.082 Base-Backbone interact. energy: 2.706 local terms energy: -335.432907 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -78.795 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -80.406 Dist. restrs. and SS energy: 36.190 (S_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: 417 Temperature: 0.900000 Total energy: -1422.476068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.476068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.054048 (E_RNA) where: Base-Base interactions energy: -1041.724 where: short stacking energy: -413.398 Base-Backbone interact. energy: -0.456 local terms energy: -431.873836 where: bonds (distance) C4'-P energy: -81.652 bonds (distance) P-C4' energy: -72.231 flat angles C4'-P-C4' energy: -92.179 flat angles P-C4'-P energy: -60.565 tors. eta vs tors. theta energy: -125.248 Dist. restrs. and SS energy: 51.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1415.249504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.249504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.095762 (E_RNA) where: Base-Base interactions energy: -1056.165 where: short stacking energy: -421.381 Base-Backbone interact. energy: 3.121 local terms energy: -414.051323 where: bonds (distance) C4'-P energy: -72.856 bonds (distance) P-C4' energy: -70.281 flat angles C4'-P-C4' energy: -85.962 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -130.602 Dist. restrs. and SS energy: 51.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1371.367119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.367119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.797368 (E_RNA) where: Base-Base interactions energy: -978.645 where: short stacking energy: -418.772 Base-Backbone interact. energy: -0.741 local terms energy: -436.410707 where: bonds (distance) C4'-P energy: -79.713 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -89.305 flat angles P-C4'-P energy: -67.341 tors. eta vs tors. theta energy: -126.700 Dist. restrs. and SS energy: 44.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1373.911623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.911623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.167693 (E_RNA) where: Base-Base interactions energy: -1026.168 where: short stacking energy: -421.539 Base-Backbone interact. energy: -3.738 local terms energy: -402.262114 where: bonds (distance) C4'-P energy: -74.668 bonds (distance) P-C4' energy: -77.615 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -130.410 Dist. restrs. and SS energy: 58.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1302.959109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.959109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.090662 (E_RNA) where: Base-Base interactions energy: -949.239 where: short stacking energy: -375.929 Base-Backbone interact. energy: -0.146 local terms energy: -398.706000 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -73.566 flat angles C4'-P-C4' energy: -87.529 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -118.993 Dist. restrs. and SS energy: 45.132 (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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1253.501622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.501622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.444571 (E_RNA) where: Base-Base interactions energy: -926.615 where: short stacking energy: -375.377 Base-Backbone interact. energy: -0.879 local terms energy: -375.951058 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -115.838 Dist. restrs. and SS energy: 49.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1205.828325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.828325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.478533 (E_RNA) where: Base-Base interactions energy: -894.938 where: short stacking energy: -361.752 Base-Backbone interact. energy: -1.707 local terms energy: -352.834224 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -110.578 Dist. restrs. and SS energy: 43.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1163.780637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.780637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.806910 (E_RNA) where: Base-Base interactions energy: -862.370 where: short stacking energy: -334.955 Base-Backbone interact. energy: -0.780 local terms energy: -335.657033 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -72.285 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -99.797 Dist. restrs. and SS energy: 35.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1169.359984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.359984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.600137 (E_RNA) where: Base-Base interactions energy: -859.845 where: short stacking energy: -347.706 Base-Backbone interact. energy: -1.972 local terms energy: -354.783871 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -71.894 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -108.029 Dist. restrs. and SS energy: 47.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1056.541944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.541944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.661698 (E_RNA) where: Base-Base interactions energy: -776.333 where: short stacking energy: -294.807 Base-Backbone interact. energy: 0.421 local terms energy: -309.748960 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -91.180 Dist. restrs. and SS energy: 29.120 (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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1434.751897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.751897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.181111 (E_RNA) where: Base-Base interactions energy: -1051.286 where: short stacking energy: -416.523 Base-Backbone interact. energy: -1.301 local terms energy: -433.593521 where: bonds (distance) C4'-P energy: -84.156 bonds (distance) P-C4' energy: -78.051 flat angles C4'-P-C4' energy: -85.135 flat angles P-C4'-P energy: -60.599 tors. eta vs tors. theta energy: -125.653 Dist. restrs. and SS energy: 51.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1410.795940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.795940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.671096 (E_RNA) where: Base-Base interactions energy: -1035.571 where: short stacking energy: -413.356 Base-Backbone interact. energy: -1.511 local terms energy: -426.589090 where: bonds (distance) C4'-P energy: -75.336 bonds (distance) P-C4' energy: -75.372 flat angles C4'-P-C4' energy: -89.958 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -130.732 Dist. restrs. and SS energy: 52.875 (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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1370.952412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.952412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.332271 (E_RNA) where: Base-Base interactions energy: -982.530 where: short stacking energy: -403.461 Base-Backbone interact. energy: -2.444 local terms energy: -430.357432 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -92.284 flat angles P-C4'-P energy: -69.794 tors. eta vs tors. theta energy: -124.878 Dist. restrs. and SS energy: 44.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1364.350488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.350488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.219246 (E_RNA) where: Base-Base interactions energy: -1000.935 where: short stacking energy: -413.794 Base-Backbone interact. energy: -3.865 local terms energy: -411.419376 where: bonds (distance) C4'-P energy: -69.886 bonds (distance) P-C4' energy: -73.852 flat angles C4'-P-C4' energy: -86.966 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -130.316 Dist. restrs. and SS energy: 51.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1288.689502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.689502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.638969 (E_RNA) where: Base-Base interactions energy: -926.577 where: short stacking energy: -376.929 Base-Backbone interact. energy: -2.256 local terms energy: -399.805667 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -88.468 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -117.067 Dist. restrs. and SS energy: 39.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1270.068798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.019618 (E_RNA) where: Base-Base interactions energy: -929.065 where: short stacking energy: -384.827 Base-Backbone interact. energy: -0.643 local terms energy: -387.311624 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -83.811 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -120.995 Dist. restrs. and SS energy: 46.951 (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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1208.035622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.035622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.990426 (E_RNA) where: Base-Base interactions energy: -905.246 where: short stacking energy: -344.202 Base-Backbone interact. energy: -2.781 local terms energy: -340.963078 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -108.223 Dist. restrs. and SS energy: 40.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1175.339498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.339498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.850967 (E_RNA) where: Base-Base interactions energy: -857.723 where: short stacking energy: -355.849 Base-Backbone interact. energy: -0.714 local terms energy: -362.414352 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -72.475 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -111.903 Dist. restrs. and SS energy: 45.511 (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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1158.920954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.920954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.817870 (E_RNA) where: Base-Base interactions energy: -848.462 where: short stacking energy: -348.434 Base-Backbone interact. energy: 1.580 local terms energy: -360.935788 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -81.416 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -104.945 Dist. restrs. and SS energy: 48.897 (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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1089.231243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.231243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.584632 (E_RNA) where: Base-Base interactions energy: -806.124 where: short stacking energy: -321.304 Base-Backbone interact. energy: 0.936 local terms energy: -323.396858 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -105.363 Dist. restrs. and SS energy: 39.353 (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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1435.160125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.160125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.846819 (E_RNA) where: Base-Base interactions energy: -1043.570 where: short stacking energy: -413.995 Base-Backbone interact. energy: -2.425 local terms energy: -438.851067 where: bonds (distance) C4'-P energy: -79.443 bonds (distance) P-C4' energy: -74.145 flat angles C4'-P-C4' energy: -91.213 flat angles P-C4'-P energy: -63.987 tors. eta vs tors. theta energy: -130.062 Dist. restrs. and SS energy: 49.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1419.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.049516 (E_RNA) where: Base-Base interactions energy: -1042.209 where: short stacking energy: -426.903 Base-Backbone interact. energy: -1.541 local terms energy: -435.299164 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -94.892 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -135.548 Dist. restrs. and SS energy: 59.337 (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: 419 Temperature: 1.000000 Total energy: -1392.583805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.583805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.042128 (E_RNA) where: Base-Base interactions energy: -1003.549 where: short stacking energy: -416.143 Base-Backbone interact. energy: -2.788 local terms energy: -433.704781 where: bonds (distance) C4'-P energy: -74.353 bonds (distance) P-C4' energy: -79.284 flat angles C4'-P-C4' energy: -94.088 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -134.022 Dist. restrs. and SS energy: 47.458 (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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1345.308301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.308301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.019685 (E_RNA) where: Base-Base interactions energy: -1001.685 where: short stacking energy: -401.258 Base-Backbone interact. energy: -0.187 local terms energy: -400.147660 where: bonds (distance) C4'-P energy: -77.302 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -79.194 flat angles P-C4'-P energy: -56.408 tors. eta vs tors. theta energy: -118.108 Dist. restrs. and SS energy: 56.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1259.557046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.557046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.303312 (E_RNA) where: Base-Base interactions energy: -925.149 where: short stacking energy: -365.030 Base-Backbone interact. energy: -1.007 local terms energy: -381.147345 where: bonds (distance) C4'-P energy: -80.064 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -86.652 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -103.033 Dist. restrs. and SS energy: 47.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1264.041618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.041618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.233049 (E_RNA) where: Base-Base interactions energy: -916.772 where: short stacking energy: -372.768 Base-Backbone interact. energy: -2.189 local terms energy: -397.272242 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -83.237 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -109.175 Dist. restrs. and SS energy: 52.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1215.118064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.118064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.992538 (E_RNA) where: Base-Base interactions energy: -901.388 where: short stacking energy: -354.120 Base-Backbone interact. energy: 1.037 local terms energy: -357.642310 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -80.451 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -106.971 Dist. restrs. and SS energy: 42.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1211.058782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.058782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.158522 (E_RNA) where: Base-Base interactions energy: -911.977 where: short stacking energy: -368.044 Base-Backbone interact. energy: 0.599 local terms energy: -352.780375 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -49.408 tors. eta vs tors. theta energy: -111.056 Dist. restrs. and SS energy: 53.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1139.166557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.166557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.722498 (E_RNA) where: Base-Base interactions energy: -833.329 where: short stacking energy: -337.337 Base-Backbone interact. energy: 1.317 local terms energy: -350.710777 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -76.192 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -90.711 Dist. restrs. and SS energy: 43.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1071.796652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.796652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.984668 (E_RNA) where: Base-Base interactions energy: -774.956 where: short stacking energy: -310.487 Base-Backbone interact. energy: -0.474 local terms energy: -330.554704 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -50.130 tors. eta vs tors. theta energy: -98.579 Dist. restrs. and SS energy: 34.188 (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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1446.330722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.330722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.944997 (E_RNA) where: Base-Base interactions energy: -1062.942 where: short stacking energy: -421.625 Base-Backbone interact. energy: -2.412 local terms energy: -437.590901 where: bonds (distance) C4'-P energy: -75.437 bonds (distance) P-C4' energy: -80.313 flat angles C4'-P-C4' energy: -89.125 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -135.933 Dist. restrs. and SS energy: 56.614 (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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1397.675671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.675671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.029347 (E_RNA) where: Base-Base interactions energy: -1010.119 where: short stacking energy: -416.966 Base-Backbone interact. energy: -2.070 local terms energy: -437.839827 where: bonds (distance) C4'-P energy: -76.163 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -64.988 tors. eta vs tors. theta energy: -135.641 Dist. restrs. and SS energy: 52.354 (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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1378.115919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.115919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.435093 (E_RNA) where: Base-Base interactions energy: -995.390 where: short stacking energy: -428.356 Base-Backbone interact. energy: -1.261 local terms energy: -425.784955 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -90.730 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -134.767 Dist. restrs. and SS energy: 44.319 (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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1346.236768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.236768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.630336 (E_RNA) where: Base-Base interactions energy: -983.951 where: short stacking energy: -398.358 Base-Backbone interact. energy: -0.856 local terms energy: -415.823804 where: bonds (distance) C4'-P energy: -70.364 bonds (distance) P-C4' energy: -77.501 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -127.586 Dist. restrs. and SS energy: 54.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1311.205184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.205184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.837100 (E_RNA) where: Base-Base interactions energy: -960.015 where: short stacking energy: -411.594 Base-Backbone interact. energy: -2.581 local terms energy: -395.240454 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -83.226 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -127.027 Dist. restrs. and SS energy: 46.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1256.511372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.511372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.679970 (E_RNA) where: Base-Base interactions energy: -904.097 where: short stacking energy: -376.987 Base-Backbone interact. energy: 2.820 local terms energy: -403.402685 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -89.067 flat angles P-C4'-P energy: -64.683 tors. eta vs tors. theta energy: -115.113 Dist. restrs. and SS energy: 48.169 (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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1234.544692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.544692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.524565 (E_RNA) where: Base-Base interactions energy: -906.924 where: short stacking energy: -375.374 Base-Backbone interact. energy: 2.593 local terms energy: -377.193774 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -84.677 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -121.414 Dist. restrs. and SS energy: 46.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1202.194587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.194587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.847300 (E_RNA) where: Base-Base interactions energy: -885.822 where: short stacking energy: -359.899 Base-Backbone interact. energy: -0.369 local terms energy: -369.656172 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -68.030 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -121.001 Dist. restrs. and SS energy: 53.653 (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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1121.665931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.665931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.214106 (E_RNA) where: Base-Base interactions energy: -848.461 where: short stacking energy: -328.353 Base-Backbone interact. energy: -0.755 local terms energy: -327.998958 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -73.950 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -95.924 Dist. restrs. and SS energy: 55.548 (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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1079.533050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.533050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.781806 (E_RNA) where: Base-Base interactions energy: -798.405 where: short stacking energy: -323.184 Base-Backbone interact. energy: -0.079 local terms energy: -321.298107 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -88.417 Dist. restrs. and SS energy: 40.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1433.964161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.964161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.890053 (E_RNA) where: Base-Base interactions energy: -1042.149 where: short stacking energy: -410.522 Base-Backbone interact. energy: -1.648 local terms energy: -439.093630 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -92.942 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -132.239 Dist. restrs. and SS energy: 48.926 (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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1393.818903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.818903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.328693 (E_RNA) where: Base-Base interactions energy: -1031.870 where: short stacking energy: -424.053 Base-Backbone interact. energy: -2.945 local terms energy: -414.512871 where: bonds (distance) C4'-P energy: -76.278 bonds (distance) P-C4' energy: -69.312 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -59.000 tors. eta vs tors. theta energy: -131.040 Dist. restrs. and SS energy: 55.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1354.478201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.478201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.623501 (E_RNA) where: Base-Base interactions energy: -975.998 where: short stacking energy: -400.078 Base-Backbone interact. energy: 0.100 local terms energy: -418.725057 where: bonds (distance) C4'-P energy: -76.434 bonds (distance) P-C4' energy: -82.175 flat angles C4'-P-C4' energy: -86.174 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -126.734 Dist. restrs. and SS energy: 40.145 (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: 421 Temperature: 1.050000 Total energy: -1354.504810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.504810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.998299 (E_RNA) where: Base-Base interactions energy: -1006.019 where: short stacking energy: -407.708 Base-Backbone interact. energy: -3.737 local terms energy: -393.242716 where: bonds (distance) C4'-P energy: -84.458 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -79.293 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -123.676 Dist. restrs. and SS energy: 48.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1285.776903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.776903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.849611 (E_RNA) where: Base-Base interactions energy: -915.774 where: short stacking energy: -383.164 Base-Backbone interact. energy: -0.255 local terms energy: -417.821112 where: bonds (distance) C4'-P energy: -80.131 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -84.421 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -128.201 Dist. restrs. and SS energy: 48.073 (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: 421 Temperature: 1.150000 Total energy: -1269.989952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.989952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.086665 (E_RNA) where: Base-Base interactions energy: -933.320 where: short stacking energy: -364.563 Base-Backbone interact. energy: -1.042 local terms energy: -386.724905 where: bonds (distance) C4'-P energy: -68.370 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -49.761 tors. eta vs tors. theta energy: -118.770 Dist. restrs. and SS energy: 51.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1250.419923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.419923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.031418 (E_RNA) where: Base-Base interactions energy: -924.380 where: short stacking energy: -384.384 Base-Backbone interact. energy: 6.352 local terms energy: -379.004082 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -121.050 Dist. restrs. and SS energy: 46.611 (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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1201.200157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.200157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.378882 (E_RNA) where: Base-Base interactions energy: -894.237 where: short stacking energy: -356.635 Base-Backbone interact. energy: -1.120 local terms energy: -357.022310 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -77.708 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -106.281 Dist. restrs. and SS energy: 51.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1095.092173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.092173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.137541 (E_RNA) where: Base-Base interactions energy: -816.411 where: short stacking energy: -317.902 Base-Backbone interact. energy: -1.166 local terms energy: -325.560049 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -92.520 Dist. restrs. and SS energy: 48.045 (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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1029.093593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.093593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.830033 (E_RNA) where: Base-Base interactions energy: -779.161 where: short stacking energy: -308.911 Base-Backbone interact. energy: 5.422 local terms energy: -310.091159 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -86.080 Dist. restrs. and SS energy: 54.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1430.780532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.780532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.003460 (E_RNA) where: Base-Base interactions energy: -1063.609 where: short stacking energy: -427.174 Base-Backbone interact. energy: -1.283 local terms energy: -425.111484 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -89.847 flat angles P-C4'-P energy: -68.461 tors. eta vs tors. theta energy: -124.860 Dist. restrs. and SS energy: 59.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1419.624376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.624376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.863428 (E_RNA) where: Base-Base interactions energy: -1047.788 where: short stacking energy: -415.179 Base-Backbone interact. energy: -2.696 local terms energy: -425.379789 where: bonds (distance) C4'-P energy: -78.198 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -79.048 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -131.691 Dist. restrs. and SS energy: 56.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1370.770146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.770146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.288445 (E_RNA) where: Base-Base interactions energy: -996.031 where: short stacking energy: -412.251 Base-Backbone interact. energy: -3.985 local terms energy: -417.272827 where: bonds (distance) C4'-P energy: -71.709 bonds (distance) P-C4' energy: -87.170 flat angles C4'-P-C4' energy: -85.090 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -125.376 Dist. restrs. and SS energy: 46.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1364.418418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.418418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.719332 (E_RNA) where: Base-Base interactions energy: -974.421 where: short stacking energy: -403.494 Base-Backbone interact. energy: -2.627 local terms energy: -432.671319 where: bonds (distance) C4'-P energy: -73.970 bonds (distance) P-C4' energy: -78.819 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -57.772 tors. eta vs tors. theta energy: -134.030 Dist. restrs. and SS energy: 45.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1299.365855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.365855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.958983 (E_RNA) where: Base-Base interactions energy: -929.927 where: short stacking energy: -386.542 Base-Backbone interact. energy: -2.805 local terms energy: -412.226163 where: bonds (distance) C4'-P energy: -64.498 bonds (distance) P-C4' energy: -75.816 flat angles C4'-P-C4' energy: -87.002 flat angles P-C4'-P energy: -56.697 tors. eta vs tors. theta energy: -128.213 Dist. restrs. and SS energy: 45.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1231.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.443421 (E_RNA) where: Base-Base interactions energy: -910.219 where: short stacking energy: -378.955 Base-Backbone interact. energy: -1.535 local terms energy: -375.689454 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -83.178 flat angles P-C4'-P energy: -54.993 tors. eta vs tors. theta energy: -106.489 Dist. restrs. and SS energy: 56.202 (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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1221.761578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.761578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.650343 (E_RNA) where: Base-Base interactions energy: -894.316 where: short stacking energy: -354.092 Base-Backbone interact. energy: -0.994 local terms energy: -375.340417 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -86.516 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -103.439 Dist. restrs. and SS energy: 48.889 (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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1186.786262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.786262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.853351 (E_RNA) where: Base-Base interactions energy: -867.219 where: short stacking energy: -350.988 Base-Backbone interact. energy: -1.345 local terms energy: -360.290153 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -106.149 Dist. restrs. and SS energy: 42.067 (S_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: 422 Temperature: 1.300000 Total energy: -1087.885884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.885884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.272874 (E_RNA) where: Base-Base interactions energy: -805.364 where: short stacking energy: -329.259 Base-Backbone interact. energy: -0.565 local terms energy: -330.344266 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -72.423 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -93.010 Dist. restrs. and SS energy: 48.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1050.224265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.224265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.193166 (E_RNA) where: Base-Base interactions energy: -780.831 where: short stacking energy: -322.438 Base-Backbone interact. energy: 0.738 local terms energy: -317.100801 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -44.849 tors. eta vs tors. theta energy: -91.191 Dist. restrs. and SS energy: 46.969 (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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1426.244961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.244961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.555605 (E_RNA) where: Base-Base interactions energy: -1042.850 where: short stacking energy: -430.013 Base-Backbone interact. energy: -3.544 local terms energy: -436.160733 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -78.219 flat angles C4'-P-C4' energy: -88.389 flat angles P-C4'-P energy: -65.608 tors. eta vs tors. theta energy: -134.888 Dist. restrs. and SS energy: 56.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1404.341140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.341140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.246576 (E_RNA) where: Base-Base interactions energy: -1034.021 where: short stacking energy: -431.880 Base-Backbone interact. energy: -0.847 local terms energy: -418.379017 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -79.298 flat angles C4'-P-C4' energy: -89.565 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -129.106 Dist. restrs. and SS energy: 48.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1366.252175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.252175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.020275 (E_RNA) where: Base-Base interactions energy: -996.922 where: short stacking energy: -413.211 Base-Backbone interact. energy: -3.550 local terms energy: -418.548249 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -136.760 Dist. restrs. and SS energy: 52.768 (S_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: 423 Temperature: 1.050000 Total energy: -1330.712531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.712531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.805444 (E_RNA) where: Base-Base interactions energy: -972.881 where: short stacking energy: -404.448 Base-Backbone interact. energy: -1.065 local terms energy: -405.860054 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -65.404 flat angles C4'-P-C4' energy: -83.931 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: -124.672 Dist. restrs. and SS energy: 49.093 (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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1262.723320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.723320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.422537 (E_RNA) where: Base-Base interactions energy: -917.549 where: short stacking energy: -376.239 Base-Backbone interact. energy: -0.740 local terms energy: -388.133348 where: bonds (distance) C4'-P energy: -65.735 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -86.715 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -118.332 Dist. restrs. and SS energy: 43.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1277.769069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.769069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.853689 (E_RNA) where: Base-Base interactions energy: -963.875 where: short stacking energy: -385.801 Base-Backbone interact. energy: -0.626 local terms energy: -363.352745 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -117.947 Dist. restrs. and SS energy: 50.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1233.066428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.066428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.070227 (E_RNA) where: Base-Base interactions energy: -896.732 where: short stacking energy: -363.589 Base-Backbone interact. energy: 2.182 local terms energy: -388.520183 where: bonds (distance) C4'-P energy: -70.707 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -114.340 Dist. restrs. and SS energy: 50.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1216.332251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.332251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.160949 (E_RNA) where: Base-Base interactions energy: -901.447 where: short stacking energy: -358.680 Base-Backbone interact. energy: -1.549 local terms energy: -364.163992 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -114.025 Dist. restrs. and SS energy: 50.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1055.865695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.865695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.110181 (E_RNA) where: Base-Base interactions energy: -767.068 where: short stacking energy: -318.190 Base-Backbone interact. energy: 0.159 local terms energy: -328.200789 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -97.008 Dist. restrs. and SS energy: 39.244 (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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -992.483500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.483500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.387456 (E_RNA) where: Base-Base interactions energy: -742.731 where: short stacking energy: -300.573 Base-Backbone interact. energy: -2.417 local terms energy: -285.239355 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: 37.904 (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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1436.806660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.806660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.890303 (E_RNA) where: Base-Base interactions energy: -1063.590 where: short stacking energy: -425.087 Base-Backbone interact. energy: -4.086 local terms energy: -427.214486 where: bonds (distance) C4'-P energy: -69.933 bonds (distance) P-C4' energy: -74.627 flat angles C4'-P-C4' energy: -89.746 flat angles P-C4'-P energy: -58.489 tors. eta vs tors. theta energy: -134.420 Dist. restrs. and SS energy: 58.084 (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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1408.830989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.830989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.991357 (E_RNA) where: Base-Base interactions energy: -1020.057 where: short stacking energy: -417.647 Base-Backbone interact. energy: -2.392 local terms energy: -438.542850 where: bonds (distance) C4'-P energy: -72.555 bonds (distance) P-C4' energy: -78.819 flat angles C4'-P-C4' energy: -93.585 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -133.036 Dist. restrs. and SS energy: 52.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1375.722533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.929108 (E_RNA) where: Base-Base interactions energy: -999.428 where: short stacking energy: -419.069 Base-Backbone interact. energy: -1.939 local terms energy: -424.562584 where: bonds (distance) C4'-P energy: -77.888 bonds (distance) P-C4' energy: -73.383 flat angles C4'-P-C4' energy: -78.965 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -130.944 Dist. restrs. and SS energy: 50.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1348.784227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.784227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.227398 (E_RNA) where: Base-Base interactions energy: -989.450 where: short stacking energy: -396.514 Base-Backbone interact. energy: 0.208 local terms energy: -408.985637 where: bonds (distance) C4'-P energy: -69.555 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -126.841 Dist. restrs. and SS energy: 49.443 (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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1282.696989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.696989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.570770 (E_RNA) where: Base-Base interactions energy: -948.750 where: short stacking energy: -392.221 Base-Backbone interact. energy: -1.742 local terms energy: -388.079250 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -120.218 Dist. restrs. and SS energy: 55.874 (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: 424 Temperature: 1.150000 Total energy: -1260.560335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.560335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.056219 (E_RNA) where: Base-Base interactions energy: -961.875 where: short stacking energy: -380.260 Base-Backbone interact. energy: -0.776 local terms energy: -340.405370 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -76.812 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -116.253 Dist. restrs. and SS energy: 42.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1235.424785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.424785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.879142 (E_RNA) where: Base-Base interactions energy: -888.075 where: short stacking energy: -371.883 Base-Backbone interact. energy: -1.560 local terms energy: -396.244731 where: bonds (distance) C4'-P energy: -68.670 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -127.999 Dist. restrs. and SS energy: 50.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1178.753316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.753316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.605537 (E_RNA) where: Base-Base interactions energy: -877.833 where: short stacking energy: -352.630 Base-Backbone interact. energy: -1.056 local terms energy: -346.715901 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -80.645 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -101.882 Dist. restrs. and SS energy: 46.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1079.576116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.576116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.363958 (E_RNA) where: Base-Base interactions energy: -786.381 where: short stacking energy: -306.729 Base-Backbone interact. energy: 1.482 local terms energy: -335.465155 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -90.879 Dist. restrs. and SS energy: 40.788 (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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -954.822711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.822711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.596174 (E_RNA) where: Base-Base interactions energy: -683.722 where: short stacking energy: -285.959 Base-Backbone interact. energy: -1.041 local terms energy: -315.833349 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -69.374 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: 45.773 (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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1428.974854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.974854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.394143 (E_RNA) where: Base-Base interactions energy: -1049.210 where: short stacking energy: -427.221 Base-Backbone interact. energy: -0.876 local terms energy: -433.307741 where: bonds (distance) C4'-P energy: -71.481 bonds (distance) P-C4' energy: -78.530 flat angles C4'-P-C4' energy: -95.660 flat angles P-C4'-P energy: -59.302 tors. eta vs tors. theta energy: -128.335 Dist. restrs. and SS energy: 54.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1419.629421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.629421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.953304 (E_RNA) where: Base-Base interactions energy: -1036.891 where: short stacking energy: -425.906 Base-Backbone interact. energy: -3.228 local terms energy: -432.834300 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -82.511 flat angles C4'-P-C4' energy: -87.750 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -129.058 Dist. restrs. and SS energy: 53.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1384.005040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.005040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.556078 (E_RNA) where: Base-Base interactions energy: -1008.692 where: short stacking energy: -402.574 Base-Backbone interact. energy: 0.841 local terms energy: -429.705072 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -78.471 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -63.732 tors. eta vs tors. theta energy: -129.276 Dist. restrs. and SS energy: 53.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1316.858485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.858485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.927189 (E_RNA) where: Base-Base interactions energy: -966.928 where: short stacking energy: -398.213 Base-Backbone interact. energy: -1.264 local terms energy: -397.735096 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -73.111 flat angles C4'-P-C4' energy: -72.828 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -127.158 Dist. restrs. and SS energy: 49.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1327.278994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.278994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.589850 (E_RNA) where: Base-Base interactions energy: -985.921 where: short stacking energy: -400.192 Base-Backbone interact. energy: -1.298 local terms energy: -388.370576 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -73.289 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -126.459 Dist. restrs. and SS energy: 48.311 (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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1285.781570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.781570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.517569 (E_RNA) where: Base-Base interactions energy: -958.895 where: short stacking energy: -401.147 Base-Backbone interact. energy: -2.459 local terms energy: -378.163485 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -80.106 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -117.485 Dist. restrs. and SS energy: 53.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1194.989549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.989549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.966236 (E_RNA) where: Base-Base interactions energy: -877.811 where: short stacking energy: -336.280 Base-Backbone interact. energy: -2.718 local terms energy: -357.436570 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -105.048 Dist. restrs. and SS energy: 42.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1219.636458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.636458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.967495 (E_RNA) where: Base-Base interactions energy: -899.894 where: short stacking energy: -381.116 Base-Backbone interact. energy: -2.928 local terms energy: -366.144782 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -119.283 Dist. restrs. and SS energy: 49.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1073.866075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.866075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.458452 (E_RNA) where: Base-Base interactions energy: -786.050 where: short stacking energy: -320.683 Base-Backbone interact. energy: -1.129 local terms energy: -333.279749 where: bonds (distance) C4'-P energy: -66.652 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -92.873 Dist. restrs. and SS energy: 46.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1018.738411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.738411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.866387 (E_RNA) where: Base-Base interactions energy: -746.182 where: short stacking energy: -304.765 Base-Backbone interact. energy: -0.297 local terms energy: -310.387528 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: 38.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1433.057635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.057635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.556954 (E_RNA) where: Base-Base interactions energy: -1047.112 where: short stacking energy: -410.133 Base-Backbone interact. energy: -3.354 local terms energy: -435.090607 where: bonds (distance) C4'-P energy: -77.855 bonds (distance) P-C4' energy: -77.908 flat angles C4'-P-C4' energy: -93.280 flat angles P-C4'-P energy: -55.767 tors. eta vs tors. theta energy: -130.280 Dist. restrs. and SS energy: 52.499 (S_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: 426 Temperature: 0.950000 Total energy: -1399.332869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.332869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.845274 (E_RNA) where: Base-Base interactions energy: -1032.177 where: short stacking energy: -423.625 Base-Backbone interact. energy: -2.415 local terms energy: -417.253397 where: bonds (distance) C4'-P energy: -75.413 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -82.759 flat angles P-C4'-P energy: -63.055 tors. eta vs tors. theta energy: -132.288 Dist. restrs. and SS energy: 52.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1374.601456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.601456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.194978 (E_RNA) where: Base-Base interactions energy: -1011.138 where: short stacking energy: -412.677 Base-Backbone interact. energy: -2.017 local terms energy: -415.040634 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -76.728 flat angles C4'-P-C4' energy: -86.328 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -124.639 Dist. restrs. and SS energy: 53.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1322.538349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.538349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.359260 (E_RNA) where: Base-Base interactions energy: -959.009 where: short stacking energy: -388.290 Base-Backbone interact. energy: -2.297 local terms energy: -406.053189 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -68.395 flat angles C4'-P-C4' energy: -89.551 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -125.498 Dist. restrs. and SS energy: 44.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1285.346781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.346781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.123816 (E_RNA) where: Base-Base interactions energy: -932.573 where: short stacking energy: -389.221 Base-Backbone interact. energy: -1.218 local terms energy: -399.332763 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -122.154 Dist. restrs. and SS energy: 47.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1257.123103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.123103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.270387 (E_RNA) where: Base-Base interactions energy: -910.627 where: short stacking energy: -370.687 Base-Backbone interact. energy: 0.693 local terms energy: -397.336022 where: bonds (distance) C4'-P energy: -71.380 bonds (distance) P-C4' energy: -78.357 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -120.121 Dist. restrs. and SS energy: 50.147 (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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1240.658215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.658215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.432878 (E_RNA) where: Base-Base interactions energy: -922.999 where: short stacking energy: -374.810 Base-Backbone interact. energy: -1.612 local terms energy: -373.822028 where: bonds (distance) C4'-P energy: -68.561 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -81.828 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -109.589 Dist. restrs. and SS energy: 57.775 (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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1186.199371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.199371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.454375 (E_RNA) where: Base-Base interactions energy: -876.770 where: short stacking energy: -335.158 Base-Backbone interact. energy: 2.310 local terms energy: -355.993911 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -75.702 flat angles C4'-P-C4' energy: -74.033 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -106.750 Dist. restrs. and SS energy: 44.255 (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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1104.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.847015 (E_RNA) where: Base-Base interactions energy: -801.137 where: short stacking energy: -327.713 Base-Backbone interact. energy: -0.351 local terms energy: -354.358713 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -82.549 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -98.481 Dist. restrs. and SS energy: 51.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1026.107215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.107215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.196383 (E_RNA) where: Base-Base interactions energy: -749.631 where: short stacking energy: -301.390 Base-Backbone interact. energy: 1.689 local terms energy: -321.254275 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -78.303 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -87.443 Dist. restrs. and SS energy: 43.089 (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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1434.946676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.946676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.723580 (E_RNA) where: Base-Base interactions energy: -1046.643 where: short stacking energy: -408.531 Base-Backbone interact. energy: -3.785 local terms energy: -434.295234 where: bonds (distance) C4'-P energy: -84.005 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -89.628 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -128.613 Dist. restrs. and SS energy: 49.777 (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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1412.031824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.031824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.929184 (E_RNA) where: Base-Base interactions energy: -1048.620 where: short stacking energy: -416.156 Base-Backbone interact. energy: -4.892 local terms energy: -415.416800 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -68.364 flat angles C4'-P-C4' energy: -92.766 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -127.886 Dist. restrs. and SS energy: 56.897 (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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1352.701414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.701414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.828012 (E_RNA) where: Base-Base interactions energy: -985.362 where: short stacking energy: -403.839 Base-Backbone interact. energy: -1.854 local terms energy: -419.612427 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -76.118 flat angles C4'-P-C4' energy: -87.683 flat angles P-C4'-P energy: -63.749 tors. eta vs tors. theta energy: -123.479 Dist. restrs. and SS energy: 54.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1332.476341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.476341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.578620 (E_RNA) where: Base-Base interactions energy: -961.375 where: short stacking energy: -386.984 Base-Backbone interact. energy: -1.191 local terms energy: -420.012340 where: bonds (distance) C4'-P energy: -71.365 bonds (distance) P-C4' energy: -79.255 flat angles C4'-P-C4' energy: -82.384 flat angles P-C4'-P energy: -60.887 tors. eta vs tors. theta energy: -126.122 Dist. restrs. and SS energy: 50.102 (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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1274.294865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.294865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.215410 (E_RNA) where: Base-Base interactions energy: -928.686 where: short stacking energy: -375.263 Base-Backbone interact. energy: -0.862 local terms energy: -394.667248 where: bonds (distance) C4'-P energy: -79.948 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -110.345 Dist. restrs. and SS energy: 49.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1271.208625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.208625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.107709 (E_RNA) where: Base-Base interactions energy: -929.273 where: short stacking energy: -382.443 Base-Backbone interact. energy: -0.744 local terms energy: -389.090046 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -83.254 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -115.593 Dist. restrs. and SS energy: 47.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1256.756991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.756991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.894096 (E_RNA) where: Base-Base interactions energy: -906.317 where: short stacking energy: -373.515 Base-Backbone interact. energy: -1.549 local terms energy: -399.027831 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -70.118 flat angles C4'-P-C4' energy: -84.211 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -124.099 Dist. restrs. and SS energy: 50.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1212.007696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.007696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.160551 (E_RNA) where: Base-Base interactions energy: -917.183 where: short stacking energy: -362.636 Base-Backbone interact. energy: 1.301 local terms energy: -353.278540 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -67.795 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -119.187 Dist. restrs. and SS energy: 57.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1122.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.876459 (E_RNA) where: Base-Base interactions energy: -827.081 where: short stacking energy: -324.779 Base-Backbone interact. energy: 2.279 local terms energy: -337.074534 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -97.177 Dist. restrs. and SS energy: 39.578 (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: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1050.393935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.393935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.256580 (E_RNA) where: Base-Base interactions energy: -780.227 where: short stacking energy: -306.969 Base-Backbone interact. energy: -3.351 local terms energy: -309.679152 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -90.027 Dist. restrs. and SS energy: 42.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1436.412828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.412828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.334011 (E_RNA) where: Base-Base interactions energy: -1056.293 where: short stacking energy: -431.475 Base-Backbone interact. energy: -3.401 local terms energy: -430.639622 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -86.445 flat angles C4'-P-C4' energy: -88.360 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -137.110 Dist. restrs. and SS energy: 53.921 (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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1406.836849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.836849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.301776 (E_RNA) where: Base-Base interactions energy: -1050.542 where: short stacking energy: -419.222 Base-Backbone interact. energy: -2.845 local terms energy: -414.914529 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -75.414 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -59.210 tors. eta vs tors. theta energy: -131.361 Dist. restrs. and SS energy: 61.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1374.668434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.668434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.848362 (E_RNA) where: Base-Base interactions energy: -1016.398 where: short stacking energy: -404.872 Base-Backbone interact. energy: -0.728 local terms energy: -406.722048 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -79.233 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -60.971 tors. eta vs tors. theta energy: -125.960 Dist. restrs. and SS energy: 49.180 (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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1337.515249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.515249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.838562 (E_RNA) where: Base-Base interactions energy: -967.842 where: short stacking energy: -402.535 Base-Backbone interact. energy: 0.234 local terms energy: -416.230662 where: bonds (distance) C4'-P energy: -72.498 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -86.541 flat angles P-C4'-P energy: -59.018 tors. eta vs tors. theta energy: -123.961 Dist. restrs. and SS energy: 46.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1272.324662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.324662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.624452 (E_RNA) where: Base-Base interactions energy: -958.991 where: short stacking energy: -397.260 Base-Backbone interact. energy: -1.543 local terms energy: -360.090083 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -75.969 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -109.854 Dist. restrs. and SS energy: 48.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1248.784205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.784205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.515940 (E_RNA) where: Base-Base interactions energy: -912.157 where: short stacking energy: -372.002 Base-Backbone interact. energy: 0.135 local terms energy: -382.493691 where: bonds (distance) C4'-P energy: -63.722 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -86.998 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -119.356 Dist. restrs. and SS energy: 45.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1215.254639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.254639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.787666 (E_RNA) where: Base-Base interactions energy: -891.189 where: short stacking energy: -348.650 Base-Backbone interact. energy: -0.834 local terms energy: -363.764806 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -77.648 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -104.744 Dist. restrs. and SS energy: 40.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1191.431298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.431298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.139435 (E_RNA) where: Base-Base interactions energy: -872.768 where: short stacking energy: -362.280 Base-Backbone interact. energy: -0.624 local terms energy: -362.746998 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -78.651 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -115.483 Dist. restrs. and SS energy: 44.708 (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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1115.304957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.304957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.366545 (E_RNA) where: Base-Base interactions energy: -832.837 where: short stacking energy: -346.027 Base-Backbone interact. energy: 1.613 local terms energy: -330.142598 where: bonds (distance) C4'-P energy: -68.160 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -97.030 Dist. restrs. and SS energy: 46.062 (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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1033.643424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.643424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.849360 (E_RNA) where: Base-Base interactions energy: -749.302 where: short stacking energy: -310.073 Base-Backbone interact. energy: -0.617 local terms energy: -313.930418 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -91.326 Dist. restrs. and SS energy: 30.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1435.271940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.271940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.226770 (E_RNA) where: Base-Base interactions energy: -1042.482 where: short stacking energy: -424.594 Base-Backbone interact. energy: -5.017 local terms energy: -437.727200 where: bonds (distance) C4'-P energy: -82.203 bonds (distance) P-C4' energy: -78.322 flat angles C4'-P-C4' energy: -89.132 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -134.604 Dist. restrs. and SS energy: 49.955 (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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1409.802748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.802748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.478235 (E_RNA) where: Base-Base interactions energy: -1036.414 where: short stacking energy: -413.154 Base-Backbone interact. energy: -1.170 local terms energy: -425.894024 where: bonds (distance) C4'-P energy: -79.378 bonds (distance) P-C4' energy: -76.533 flat angles C4'-P-C4' energy: -87.593 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -125.376 Dist. restrs. and SS energy: 53.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1390.978213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.978213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.759353 (E_RNA) where: Base-Base interactions energy: -1018.249 where: short stacking energy: -428.364 Base-Backbone interact. energy: -3.880 local terms energy: -423.629541 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -73.767 flat angles C4'-P-C4' energy: -85.650 flat angles P-C4'-P energy: -63.969 tors. eta vs tors. theta energy: -136.527 Dist. restrs. and SS energy: 54.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1326.665483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.665483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.096592 (E_RNA) where: Base-Base interactions energy: -971.275 where: short stacking energy: -404.430 Base-Backbone interact. energy: 2.003 local terms energy: -398.824280 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -84.929 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -125.554 Dist. restrs. and SS energy: 41.431 (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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1300.039593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.039593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.754226 (E_RNA) where: Base-Base interactions energy: -963.602 where: short stacking energy: -377.291 Base-Backbone interact. energy: -1.257 local terms energy: -379.895461 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -83.766 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -122.970 Dist. restrs. and SS energy: 44.715 (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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1232.744911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.744911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.241240 (E_RNA) where: Base-Base interactions energy: -906.292 where: short stacking energy: -363.228 Base-Backbone interact. energy: -0.172 local terms energy: -367.776695 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -69.474 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -106.222 Dist. restrs. and SS energy: 41.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1193.294299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.294299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.844636 (E_RNA) where: Base-Base interactions energy: -876.390 where: short stacking energy: -368.678 Base-Backbone interact. energy: -0.420 local terms energy: -355.033852 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -115.760 Dist. restrs. and SS energy: 38.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1173.123552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.123552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.336325 (E_RNA) where: Base-Base interactions energy: -848.147 where: short stacking energy: -343.908 Base-Backbone interact. energy: -3.077 local terms energy: -365.112070 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -107.024 Dist. restrs. and SS energy: 43.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1175.824089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.824089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.080594 (E_RNA) where: Base-Base interactions energy: -854.509 where: short stacking energy: -356.512 Base-Backbone interact. energy: -0.028 local terms energy: -362.543642 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -107.878 Dist. restrs. and SS energy: 41.257 (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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1055.973015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.973015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.330862 (E_RNA) where: Base-Base interactions energy: -782.108 where: short stacking energy: -298.644 Base-Backbone interact. energy: -0.495 local terms energy: -319.728766 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -84.951 Dist. restrs. and SS energy: 46.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1452.510810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.510810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.830052 (E_RNA) where: Base-Base interactions energy: -1072.935 where: short stacking energy: -422.120 Base-Backbone interact. energy: -1.525 local terms energy: -429.370069 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -134.700 Dist. restrs. and SS energy: 51.319 (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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1398.674935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.674935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.682233 (E_RNA) where: Base-Base interactions energy: -1036.493 where: short stacking energy: -412.229 Base-Backbone interact. energy: -1.330 local terms energy: -413.859504 where: bonds (distance) C4'-P energy: -73.375 bonds (distance) P-C4' energy: -78.642 flat angles C4'-P-C4' energy: -74.534 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -128.778 Dist. restrs. and SS energy: 53.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1395.791004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.791004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.059579 (E_RNA) where: Base-Base interactions energy: -1012.648 where: short stacking energy: -406.369 Base-Backbone interact. energy: -0.127 local terms energy: -434.284914 where: bonds (distance) C4'-P energy: -77.894 bonds (distance) P-C4' energy: -75.267 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -67.353 tors. eta vs tors. theta energy: -124.357 Dist. restrs. and SS energy: 51.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1324.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.350932 (E_RNA) where: Base-Base interactions energy: -952.126 where: short stacking energy: -396.420 Base-Backbone interact. energy: -1.131 local terms energy: -414.093240 where: bonds (distance) C4'-P energy: -74.716 bonds (distance) P-C4' energy: -70.548 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -130.645 Dist. restrs. and SS energy: 42.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1273.366851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.366851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.201811 (E_RNA) where: Base-Base interactions energy: -946.918 where: short stacking energy: -393.521 Base-Backbone interact. energy: -1.137 local terms energy: -368.147064 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -76.485 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -120.496 Dist. restrs. and SS energy: 42.835 (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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1308.514786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.514786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.503604 (E_RNA) where: Base-Base interactions energy: -970.593 where: short stacking energy: -402.018 Base-Backbone interact. energy: -0.884 local terms energy: -389.026597 where: bonds (distance) C4'-P energy: -67.606 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -122.471 Dist. restrs. and SS energy: 51.989 (S_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: -1191.590465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.590465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.602307 (E_RNA) where: Base-Base interactions energy: -856.174 where: short stacking energy: -346.545 Base-Backbone interact. energy: 0.643 local terms energy: -384.071109 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -80.768 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -109.668 Dist. restrs. and SS energy: 48.012 (S_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: 430 Temperature: 1.250000 Total energy: -1158.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.113397 (E_RNA) where: Base-Base interactions energy: -850.245 where: short stacking energy: -351.294 Base-Backbone interact. energy: 1.290 local terms energy: -343.158260 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -65.906 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -105.951 Dist. restrs. and SS energy: 33.724 (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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1122.608357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.608357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.840375 (E_RNA) where: Base-Base interactions energy: -851.315 where: short stacking energy: -343.046 Base-Backbone interact. energy: -1.215 local terms energy: -322.310369 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -107.992 Dist. restrs. and SS energy: 52.232 (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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1036.979913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.979913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.899021 (E_RNA) where: Base-Base interactions energy: -754.174 where: short stacking energy: -316.308 Base-Backbone interact. energy: 2.227 local terms energy: -329.951627 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -97.725 Dist. restrs. and SS energy: 44.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1442.218489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.218489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.569280 (E_RNA) where: Base-Base interactions energy: -1057.841 where: short stacking energy: -417.920 Base-Backbone interact. energy: -1.362 local terms energy: -435.366156 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -78.836 flat angles C4'-P-C4' energy: -91.216 flat angles P-C4'-P energy: -56.931 tors. eta vs tors. theta energy: -132.745 Dist. restrs. and SS energy: 52.351 (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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1426.907110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.907110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.488770 (E_RNA) where: Base-Base interactions energy: -1052.686 where: short stacking energy: -435.503 Base-Backbone interact. energy: -2.204 local terms energy: -424.598922 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -98.327 flat angles P-C4'-P energy: -58.399 tors. eta vs tors. theta energy: -130.174 Dist. restrs. and SS energy: 52.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1384.465843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.465843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.923648 (E_RNA) where: Base-Base interactions energy: -1002.651 where: short stacking energy: -406.022 Base-Backbone interact. energy: 1.192 local terms energy: -435.464673 where: bonds (distance) C4'-P energy: -78.812 bonds (distance) P-C4' energy: -81.207 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -66.405 tors. eta vs tors. theta energy: -126.861 Dist. restrs. and SS energy: 52.458 (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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1328.787966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.787966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.011062 (E_RNA) where: Base-Base interactions energy: -974.203 where: short stacking energy: -393.055 Base-Backbone interact. energy: -1.230 local terms energy: -407.578779 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -81.191 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -125.433 Dist. restrs. and SS energy: 54.223 (S_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: 431 Temperature: 1.100000 Total energy: -1317.691884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.691884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.104969 (E_RNA) where: Base-Base interactions energy: -964.452 where: short stacking energy: -389.058 Base-Backbone interact. energy: -1.834 local terms energy: -395.818630 where: bonds (distance) C4'-P energy: -74.691 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -126.581 Dist. restrs. and SS energy: 44.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1217.848242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.848242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.900776 (E_RNA) where: Base-Base interactions energy: -895.231 where: short stacking energy: -348.809 Base-Backbone interact. energy: -2.464 local terms energy: -372.206332 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -77.612 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -107.589 Dist. restrs. and SS energy: 52.053 (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: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1202.706367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.706367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.382559 (E_RNA) where: Base-Base interactions energy: -894.336 where: short stacking energy: -344.105 Base-Backbone interact. energy: -3.202 local terms energy: -349.843845 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -65.176 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -102.749 Dist. restrs. and SS energy: 44.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1184.818162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.818162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.276612 (E_RNA) where: Base-Base interactions energy: -870.767 where: short stacking energy: -352.378 Base-Backbone interact. energy: -0.625 local terms energy: -351.884428 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -109.699 Dist. restrs. and SS energy: 38.458 (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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1130.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.986339 (E_RNA) where: Base-Base interactions energy: -845.054 where: short stacking energy: -351.241 Base-Backbone interact. energy: 0.084 local terms energy: -334.016639 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -112.410 Dist. restrs. and SS energy: 48.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1078.920420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.920420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.113822 (E_RNA) where: Base-Base interactions energy: -795.384 where: short stacking energy: -327.189 Base-Backbone interact. energy: -1.458 local terms energy: -320.271796 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -69.047 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -101.560 Dist. restrs. and SS energy: 38.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1455.286859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.286859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.768365 (E_RNA) where: Base-Base interactions energy: -1053.923 where: short stacking energy: -420.206 Base-Backbone interact. energy: -3.290 local terms energy: -447.554645 where: bonds (distance) C4'-P energy: -77.985 bonds (distance) P-C4' energy: -84.332 flat angles C4'-P-C4' energy: -89.996 flat angles P-C4'-P energy: -65.996 tors. eta vs tors. theta energy: -129.245 Dist. restrs. and SS energy: 49.482 (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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1405.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.965557 (E_RNA) where: Base-Base interactions energy: -1013.319 where: short stacking energy: -423.820 Base-Backbone interact. energy: -1.231 local terms energy: -442.415988 where: bonds (distance) C4'-P energy: -78.222 bonds (distance) P-C4' energy: -80.107 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -133.284 Dist. restrs. and SS energy: 51.015 (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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1347.310904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.310904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.679213 (E_RNA) where: Base-Base interactions energy: -987.394 where: short stacking energy: -408.397 Base-Backbone interact. energy: -1.259 local terms energy: -404.026855 where: bonds (distance) C4'-P energy: -79.789 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -75.863 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -125.862 Dist. restrs. and SS energy: 45.368 (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: 432 Temperature: 1.050000 Total energy: -1326.070674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.070674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.826994 (E_RNA) where: Base-Base interactions energy: -969.009 where: short stacking energy: -392.513 Base-Backbone interact. energy: -1.397 local terms energy: -409.420581 where: bonds (distance) C4'-P energy: -78.113 bonds (distance) P-C4' energy: -75.235 flat angles C4'-P-C4' energy: -83.746 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -120.143 Dist. restrs. and SS energy: 53.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1324.430508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.430508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.953615 (E_RNA) where: Base-Base interactions energy: -971.666 where: short stacking energy: -387.051 Base-Backbone interact. energy: -2.694 local terms energy: -401.593085 where: bonds (distance) C4'-P energy: -70.629 bonds (distance) P-C4' energy: -78.496 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -120.815 Dist. restrs. and SS energy: 51.523 (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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1230.068551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.068551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.038009 (E_RNA) where: Base-Base interactions energy: -893.067 where: short stacking energy: -377.961 Base-Backbone interact. energy: -0.640 local terms energy: -375.331341 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -113.996 Dist. restrs. and SS energy: 38.969 (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: 432 Temperature: 1.200000 Total energy: -1161.886144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.886144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.420734 (E_RNA) where: Base-Base interactions energy: -851.346 where: short stacking energy: -350.005 Base-Backbone interact. energy: -1.771 local terms energy: -358.303831 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -107.769 Dist. restrs. and SS energy: 49.535 (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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1153.760971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.760971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.150616 (E_RNA) where: Base-Base interactions energy: -843.085 where: short stacking energy: -360.303 Base-Backbone interact. energy: -2.735 local terms energy: -363.330071 where: bonds (distance) C4'-P energy: -66.470 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -79.719 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: 55.390 (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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1104.648106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.648106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.222310 (E_RNA) where: Base-Base interactions energy: -797.825 where: short stacking energy: -317.145 Base-Backbone interact. energy: -0.803 local terms energy: -349.594296 where: bonds (distance) C4'-P energy: -68.660 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -96.936 Dist. restrs. and SS energy: 43.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1074.273944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.273944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.240142 (E_RNA) where: Base-Base interactions energy: -778.020 where: short stacking energy: -315.140 Base-Backbone interact. energy: -1.896 local terms energy: -328.323389 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -101.073 Dist. restrs. and SS energy: 33.966 (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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1424.015879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.015879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.898177 (E_RNA) where: Base-Base interactions energy: -1052.124 where: short stacking energy: -416.000 Base-Backbone interact. energy: -1.790 local terms energy: -417.983875 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -86.638 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -128.487 Dist. restrs. and SS energy: 47.882 (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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1409.615493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.615493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.938046 (E_RNA) where: Base-Base interactions energy: -1039.750 where: short stacking energy: -421.461 Base-Backbone interact. energy: -2.336 local terms energy: -424.851684 where: bonds (distance) C4'-P energy: -73.115 bonds (distance) P-C4' energy: -69.836 flat angles C4'-P-C4' energy: -92.977 flat angles P-C4'-P energy: -61.170 tors. eta vs tors. theta energy: -127.753 Dist. restrs. and SS energy: 57.323 (S_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: 433 Temperature: 1.000000 Total energy: -1371.587890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.587890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.006192 (E_RNA) where: Base-Base interactions energy: -995.229 where: short stacking energy: -398.042 Base-Backbone interact. energy: 0.021 local terms energy: -425.798192 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -88.208 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -131.704 Dist. restrs. and SS energy: 49.418 (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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1354.855105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.855105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.925769 (E_RNA) where: Base-Base interactions energy: -988.737 where: short stacking energy: -415.746 Base-Backbone interact. energy: -1.991 local terms energy: -417.197478 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -67.142 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -129.123 Dist. restrs. and SS energy: 53.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1324.306889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.306889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.991717 (E_RNA) where: Base-Base interactions energy: -961.013 where: short stacking energy: -379.967 Base-Backbone interact. energy: -0.282 local terms energy: -406.697008 where: bonds (distance) C4'-P energy: -76.286 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -83.436 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -120.740 Dist. restrs. and SS energy: 43.685 (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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1279.876197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.876197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.242259 (E_RNA) where: Base-Base interactions energy: -926.547 where: short stacking energy: -383.157 Base-Backbone interact. energy: 0.444 local terms energy: -396.138867 where: bonds (distance) C4'-P energy: -75.968 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -86.934 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -114.401 Dist. restrs. and SS energy: 42.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1162.654275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.654275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.732036 (E_RNA) where: Base-Base interactions energy: -845.475 where: short stacking energy: -355.056 Base-Backbone interact. energy: -0.057 local terms energy: -361.199708 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 44.078 (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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1155.736582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.736582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.025978 (E_RNA) where: Base-Base interactions energy: -836.022 where: short stacking energy: -333.630 Base-Backbone interact. energy: 0.552 local terms energy: -365.555183 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -53.720 tors. eta vs tors. theta energy: -101.712 Dist. restrs. and SS energy: 45.289 (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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1089.900817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.900817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.698948 (E_RNA) where: Base-Base interactions energy: -805.062 where: short stacking energy: -317.979 Base-Backbone interact. energy: 0.988 local terms energy: -327.624328 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -93.569 Dist. restrs. and SS energy: 41.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1070.216248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.216248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.876872 (E_RNA) where: Base-Base interactions energy: -772.586 where: short stacking energy: -323.334 Base-Backbone interact. energy: 2.108 local terms energy: -341.399005 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -80.807 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -92.503 Dist. restrs. and SS energy: 41.661 (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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1425.602219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.894565 (E_RNA) where: Base-Base interactions energy: -1049.775 where: short stacking energy: -404.024 Base-Backbone interact. energy: -3.177 local terms energy: -427.942507 where: bonds (distance) C4'-P energy: -84.899 bonds (distance) P-C4' energy: -76.730 flat angles C4'-P-C4' energy: -86.490 flat angles P-C4'-P energy: -60.364 tors. eta vs tors. theta energy: -119.459 Dist. restrs. and SS energy: 55.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1409.867748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.867748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.963614 (E_RNA) where: Base-Base interactions energy: -1038.531 where: short stacking energy: -419.072 Base-Backbone interact. energy: 0.198 local terms energy: -427.629994 where: bonds (distance) C4'-P energy: -81.543 bonds (distance) P-C4' energy: -77.998 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -64.697 tors. eta vs tors. theta energy: -122.657 Dist. restrs. and SS energy: 56.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1343.571958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.571958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.702210 (E_RNA) where: Base-Base interactions energy: -976.928 where: short stacking energy: -397.872 Base-Backbone interact. energy: -0.242 local terms energy: -408.531362 where: bonds (distance) C4'-P energy: -71.406 bonds (distance) P-C4' energy: -82.922 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -125.150 Dist. restrs. and SS energy: 42.130 (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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1354.473628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.473628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.218389 (E_RNA) where: Base-Base interactions energy: -990.487 where: short stacking energy: -408.569 Base-Backbone interact. energy: -0.098 local terms energy: -421.632789 where: bonds (distance) C4'-P energy: -75.414 bonds (distance) P-C4' energy: -76.331 flat angles C4'-P-C4' energy: -82.931 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -128.967 Dist. restrs. and SS energy: 57.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1305.109595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.109595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.468487 (E_RNA) where: Base-Base interactions energy: -954.957 where: short stacking energy: -384.246 Base-Backbone interact. energy: -2.966 local terms energy: -390.545204 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: 43.359 (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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1285.523176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.523176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.757045 (E_RNA) where: Base-Base interactions energy: -946.552 where: short stacking energy: -380.885 Base-Backbone interact. energy: -3.251 local terms energy: -388.953866 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -79.407 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -123.365 Dist. restrs. and SS energy: 53.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1177.132063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.132063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.138662 (E_RNA) where: Base-Base interactions energy: -850.085 where: short stacking energy: -357.549 Base-Backbone interact. energy: -1.707 local terms energy: -364.346646 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -110.293 Dist. restrs. and SS energy: 39.007 (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: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1142.990385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.990385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.151895 (E_RNA) where: Base-Base interactions energy: -847.052 where: short stacking energy: -361.086 Base-Backbone interact. energy: -3.765 local terms energy: -327.334972 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -106.628 Dist. restrs. and SS energy: 35.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1084.267712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.267712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.335950 (E_RNA) where: Base-Base interactions energy: -809.789 where: short stacking energy: -327.351 Base-Backbone interact. energy: 2.108 local terms energy: -319.655104 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -90.835 Dist. restrs. and SS energy: 43.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1075.953663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.953663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.612339 (E_RNA) where: Base-Base interactions energy: -797.140 where: short stacking energy: -328.546 Base-Backbone interact. energy: 3.933 local terms energy: -318.406199 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -67.009 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -101.458 Dist. restrs. and SS energy: 35.659 (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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1426.396628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.396628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.130119 (E_RNA) where: Base-Base interactions energy: -1039.690 where: short stacking energy: -428.921 Base-Backbone interact. energy: 0.889 local terms energy: -439.328841 where: bonds (distance) C4'-P energy: -79.884 bonds (distance) P-C4' energy: -82.271 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -130.640 Dist. restrs. and SS energy: 51.733 (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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1403.073914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.073914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.368396 (E_RNA) where: Base-Base interactions energy: -1019.273 where: short stacking energy: -420.958 Base-Backbone interact. energy: -2.544 local terms energy: -433.552225 where: bonds (distance) C4'-P energy: -75.914 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -93.426 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -131.770 Dist. restrs. and SS energy: 52.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1373.675601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.675601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.510233 (E_RNA) where: Base-Base interactions energy: -1001.987 where: short stacking energy: -411.289 Base-Backbone interact. energy: 1.960 local terms energy: -420.482639 where: bonds (distance) C4'-P energy: -76.383 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -90.585 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -126.174 Dist. restrs. and SS energy: 46.835 (S_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: 435 Temperature: 1.050000 Total energy: -1369.861728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.861728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.773766 (E_RNA) where: Base-Base interactions energy: -995.641 where: short stacking energy: -402.202 Base-Backbone interact. energy: 1.078 local terms energy: -417.211011 where: bonds (distance) C4'-P energy: -81.626 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -87.722 flat angles P-C4'-P energy: -62.538 tors. eta vs tors. theta energy: -127.430 Dist. restrs. and SS energy: 41.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1286.862301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.862301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.518344 (E_RNA) where: Base-Base interactions energy: -938.609 where: short stacking energy: -379.581 Base-Backbone interact. energy: -1.606 local terms energy: -404.302866 where: bonds (distance) C4'-P energy: -81.714 bonds (distance) P-C4' energy: -70.984 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -55.940 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: 57.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1276.301958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.301958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.110347 (E_RNA) where: Base-Base interactions energy: -941.650 where: short stacking energy: -381.647 Base-Backbone interact. energy: -0.494 local terms energy: -379.966122 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -125.858 Dist. restrs. and SS energy: 45.808 (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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1234.945937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.298235 (E_RNA) where: Base-Base interactions energy: -905.853 where: short stacking energy: -359.080 Base-Backbone interact. energy: 0.145 local terms energy: -368.590066 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -125.648 Dist. restrs. and SS energy: 39.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1163.105976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.816410 (E_RNA) where: Base-Base interactions energy: -873.068 where: short stacking energy: -359.817 Base-Backbone interact. energy: -1.269 local terms energy: -335.478673 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -120.306 Dist. restrs. and SS energy: 46.710 (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: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1075.344666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.344666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.952388 (E_RNA) where: Base-Base interactions energy: -793.918 where: short stacking energy: -335.151 Base-Backbone interact. energy: -2.257 local terms energy: -324.777118 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -99.942 Dist. restrs. and SS energy: 45.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1105.171144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.171144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.370221 (E_RNA) where: Base-Base interactions energy: -794.250 where: short stacking energy: -331.136 Base-Backbone interact. energy: -1.424 local terms energy: -348.695631 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -82.632 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -96.066 Dist. restrs. and SS energy: 39.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1433.482683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.482683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.146515 (E_RNA) where: Base-Base interactions energy: -1040.395 where: short stacking energy: -433.049 Base-Backbone interact. energy: -1.873 local terms energy: -444.878992 where: bonds (distance) C4'-P energy: -78.572 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -91.192 flat angles P-C4'-P energy: -65.947 tors. eta vs tors. theta energy: -138.610 Dist. restrs. and SS energy: 53.664 (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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1402.260814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.260814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.608201 (E_RNA) where: Base-Base interactions energy: -1025.239 where: short stacking energy: -416.715 Base-Backbone interact. energy: -1.163 local terms energy: -429.206242 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -77.783 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -130.453 Dist. restrs. and SS energy: 53.347 (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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1349.222123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.222123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.396430 (E_RNA) where: Base-Base interactions energy: -974.773 where: short stacking energy: -422.084 Base-Backbone interact. energy: -1.040 local terms energy: -416.583418 where: bonds (distance) C4'-P energy: -78.610 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -126.859 Dist. restrs. and SS energy: 43.174 (S_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: 436 Temperature: 1.050000 Total energy: -1361.350066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.350066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.310761 (E_RNA) where: Base-Base interactions energy: -991.971 where: short stacking energy: -414.545 Base-Backbone interact. energy: -2.543 local terms energy: -408.797018 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -88.776 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -128.901 Dist. restrs. and SS energy: 41.961 (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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1293.205280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.205280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.019859 (E_RNA) where: Base-Base interactions energy: -969.017 where: short stacking energy: -391.582 Base-Backbone interact. energy: -0.375 local terms energy: -384.628137 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -124.937 Dist. restrs. and SS energy: 60.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1261.521025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.521025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.401748 (E_RNA) where: Base-Base interactions energy: -923.203 where: short stacking energy: -381.620 Base-Backbone interact. energy: 1.904 local terms energy: -390.102743 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -73.368 flat angles C4'-P-C4' energy: -71.740 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -121.408 Dist. restrs. and SS energy: 49.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1158.381065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.381065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.235235 (E_RNA) where: Base-Base interactions energy: -835.402 where: short stacking energy: -339.346 Base-Backbone interact. energy: -0.692 local terms energy: -361.141695 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -105.240 Dist. restrs. and SS energy: 38.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1153.350845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.350845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.232894 (E_RNA) where: Base-Base interactions energy: -849.095 where: short stacking energy: -322.043 Base-Backbone interact. energy: -0.908 local terms energy: -346.230099 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -100.277 Dist. restrs. and SS energy: 42.882 (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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1107.855648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.855648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.123646 (E_RNA) where: Base-Base interactions energy: -816.193 where: short stacking energy: -337.136 Base-Backbone interact. energy: -0.391 local terms energy: -331.539879 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -95.071 Dist. restrs. and SS energy: 40.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1057.816220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.816220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.888125 (E_RNA) where: Base-Base interactions energy: -798.450 where: short stacking energy: -317.395 Base-Backbone interact. energy: -1.232 local terms energy: -297.206092 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -86.514 Dist. restrs. and SS energy: 39.072 (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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1438.105568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.105568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.613223 (E_RNA) where: Base-Base interactions energy: -1033.704 where: short stacking energy: -426.399 Base-Backbone interact. energy: -1.240 local terms energy: -455.669126 where: bonds (distance) C4'-P energy: -75.603 bonds (distance) P-C4' energy: -86.161 flat angles C4'-P-C4' energy: -87.138 flat angles P-C4'-P energy: -70.965 tors. eta vs tors. theta energy: -135.802 Dist. restrs. and SS energy: 52.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1414.505842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.505842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.518245 (E_RNA) where: Base-Base interactions energy: -1030.983 where: short stacking energy: -427.451 Base-Backbone interact. energy: -1.290 local terms energy: -431.244911 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -85.993 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -58.131 tors. eta vs tors. theta energy: -129.023 Dist. restrs. and SS energy: 49.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1356.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.766832 (E_RNA) where: Base-Base interactions energy: -985.739 where: short stacking energy: -395.928 Base-Backbone interact. energy: -0.653 local terms energy: -413.374358 where: bonds (distance) C4'-P energy: -68.152 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -59.560 tors. eta vs tors. theta energy: -127.495 Dist. restrs. and SS energy: 43.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1366.005055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.005055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.875322 (E_RNA) where: Base-Base interactions energy: -999.228 where: short stacking energy: -403.610 Base-Backbone interact. energy: -0.369 local terms energy: -413.277658 where: bonds (distance) C4'-P energy: -74.756 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -91.350 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -119.093 Dist. restrs. and SS energy: 46.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1318.683396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.683396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.975167 (E_RNA) where: Base-Base interactions energy: -980.645 where: short stacking energy: -391.351 Base-Backbone interact. energy: -0.058 local terms energy: -392.272245 where: bonds (distance) C4'-P energy: -72.853 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -119.988 Dist. restrs. and SS energy: 54.292 (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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1268.922186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.922186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.782772 (E_RNA) where: Base-Base interactions energy: -921.275 where: short stacking energy: -361.560 Base-Backbone interact. energy: -0.963 local terms energy: -394.544751 where: bonds (distance) C4'-P energy: -73.347 bonds (distance) P-C4' energy: -79.762 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -120.309 Dist. restrs. and SS energy: 47.861 (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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1191.611336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.611336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.071089 (E_RNA) where: Base-Base interactions energy: -850.805 where: short stacking energy: -359.506 Base-Backbone interact. energy: 2.695 local terms energy: -383.961191 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -85.442 flat angles P-C4'-P energy: -54.114 tors. eta vs tors. theta energy: -107.474 Dist. restrs. and SS energy: 40.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1145.596319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.596319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.900639 (E_RNA) where: Base-Base interactions energy: -845.261 where: short stacking energy: -335.132 Base-Backbone interact. energy: -1.227 local terms energy: -343.412251 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -78.384 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -97.925 Dist. restrs. and SS energy: 44.304 (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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1110.279071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.279071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.214416 (E_RNA) where: Base-Base interactions energy: -793.192 where: short stacking energy: -306.841 Base-Backbone interact. energy: -1.109 local terms energy: -352.912920 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -71.795 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -95.109 Dist. restrs. and SS energy: 36.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1058.416729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.416729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.396616 (E_RNA) where: Base-Base interactions energy: -769.088 where: short stacking energy: -308.066 Base-Backbone interact. energy: 1.937 local terms energy: -336.244870 where: bonds (distance) C4'-P energy: -71.072 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -93.605 Dist. restrs. and SS energy: 44.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1429.874067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.874067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.816106 (E_RNA) where: Base-Base interactions energy: -1034.045 where: short stacking energy: -426.724 Base-Backbone interact. energy: -4.118 local terms energy: -443.652831 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -82.175 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -68.931 tors. eta vs tors. theta energy: -132.704 Dist. restrs. and SS energy: 51.942 (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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1406.077185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.077185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.618413 (E_RNA) where: Base-Base interactions energy: -1015.117 where: short stacking energy: -418.035 Base-Backbone interact. energy: -1.836 local terms energy: -438.665970 where: bonds (distance) C4'-P energy: -72.528 bonds (distance) P-C4' energy: -80.183 flat angles C4'-P-C4' energy: -88.358 flat angles P-C4'-P energy: -66.049 tors. eta vs tors. theta energy: -131.548 Dist. restrs. and SS energy: 49.541 (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: 438 Temperature: 1.000000 Total energy: -1348.888508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.888508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.617866 (E_RNA) where: Base-Base interactions energy: -973.317 where: short stacking energy: -395.839 Base-Backbone interact. energy: 1.356 local terms energy: -420.657248 where: bonds (distance) C4'-P energy: -78.214 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -86.651 flat angles P-C4'-P energy: -57.842 tors. eta vs tors. theta energy: -124.190 Dist. restrs. and SS energy: 43.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1318.296778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.296778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.216842 (E_RNA) where: Base-Base interactions energy: -963.800 where: short stacking energy: -394.951 Base-Backbone interact. energy: -1.420 local terms energy: -399.997137 where: bonds (distance) C4'-P energy: -71.934 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -128.514 Dist. restrs. and SS energy: 46.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1329.536719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.536719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.968735 (E_RNA) where: Base-Base interactions energy: -988.924 where: short stacking energy: -388.803 Base-Backbone interact. energy: -2.765 local terms energy: -399.279680 where: bonds (distance) C4'-P energy: -65.421 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -81.607 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -130.269 Dist. restrs. and SS energy: 61.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1246.496748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.496748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.204089 (E_RNA) where: Base-Base interactions energy: -909.784 where: short stacking energy: -369.345 Base-Backbone interact. energy: -1.209 local terms energy: -381.210812 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -83.316 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -114.691 Dist. restrs. and SS energy: 45.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1175.035018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.035018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.729445 (E_RNA) where: Base-Base interactions energy: -863.802 where: short stacking energy: -357.314 Base-Backbone interact. energy: 4.013 local terms energy: -358.940375 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -83.589 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -110.093 Dist. restrs. and SS energy: 43.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1143.580726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.580726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.346962 (E_RNA) where: Base-Base interactions energy: -838.018 where: short stacking energy: -344.479 Base-Backbone interact. energy: -1.903 local terms energy: -338.426226 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -63.765 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -108.020 Dist. restrs. and SS energy: 34.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1084.597952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.597952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.124736 (E_RNA) where: Base-Base interactions energy: -823.026 where: short stacking energy: -331.092 Base-Backbone interact. energy: -0.904 local terms energy: -301.194145 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -70.169 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -101.466 Dist. restrs. and SS energy: 40.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1015.123068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.123068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.844807 (E_RNA) where: Base-Base interactions energy: -733.977 where: short stacking energy: -299.559 Base-Backbone interact. energy: -0.405 local terms energy: -323.463535 where: bonds (distance) C4'-P energy: -72.683 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -92.003 Dist. restrs. and SS energy: 42.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1417.750505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.750505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.522682 (E_RNA) where: Base-Base interactions energy: -1030.001 where: short stacking energy: -415.684 Base-Backbone interact. energy: -1.166 local terms energy: -439.355647 where: bonds (distance) C4'-P energy: -71.134 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -96.728 flat angles P-C4'-P energy: -61.937 tors. eta vs tors. theta energy: -131.280 Dist. restrs. and SS energy: 52.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1420.455724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.455724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.934835 (E_RNA) where: Base-Base interactions energy: -1027.867 where: short stacking energy: -429.992 Base-Backbone interact. energy: -2.410 local terms energy: -437.657518 where: bonds (distance) C4'-P energy: -74.414 bonds (distance) P-C4' energy: -78.639 flat angles C4'-P-C4' energy: -90.262 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -133.226 Dist. restrs. and SS energy: 47.479 (S_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: 439 Temperature: 1.000000 Total energy: -1370.820627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.820627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.096699 (E_RNA) where: Base-Base interactions energy: -1009.426 where: short stacking energy: -427.240 Base-Backbone interact. energy: -4.543 local terms energy: -408.127769 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -83.387 flat angles P-C4'-P energy: -64.630 tors. eta vs tors. theta energy: -131.679 Dist. restrs. and SS energy: 51.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1308.081952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.081952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.496465 (E_RNA) where: Base-Base interactions energy: -959.339 where: short stacking energy: -384.206 Base-Backbone interact. energy: -0.840 local terms energy: -392.317410 where: bonds (distance) C4'-P energy: -70.936 bonds (distance) P-C4' energy: -72.860 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -112.537 Dist. restrs. and SS energy: 44.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1315.054524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.054524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.434275 (E_RNA) where: Base-Base interactions energy: -985.784 where: short stacking energy: -392.415 Base-Backbone interact. energy: -1.390 local terms energy: -383.260375 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -130.890 Dist. restrs. and SS energy: 55.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1259.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.908169 (E_RNA) where: Base-Base interactions energy: -928.033 where: short stacking energy: -365.933 Base-Backbone interact. energy: -0.897 local terms energy: -384.978301 where: bonds (distance) C4'-P energy: -77.888 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -113.038 Dist. restrs. and SS energy: 54.345 (S_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: 439 Temperature: 1.200000 Total energy: -1151.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.525622 (E_RNA) where: Base-Base interactions energy: -819.000 where: short stacking energy: -333.110 Base-Backbone interact. energy: -0.208 local terms energy: -367.317830 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -51.013 tors. eta vs tors. theta energy: -97.084 Dist. restrs. and SS energy: 34.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1119.446176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.446176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.702267 (E_RNA) where: Base-Base interactions energy: -817.126 where: short stacking energy: -329.360 Base-Backbone interact. energy: -0.524 local terms energy: -341.052247 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -102.856 Dist. restrs. and SS energy: 39.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1100.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.754025 (E_RNA) where: Base-Base interactions energy: -814.600 where: short stacking energy: -325.471 Base-Backbone interact. energy: 0.862 local terms energy: -327.015981 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -77.300 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -93.272 Dist. restrs. and SS energy: 40.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1057.716153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.716153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.964657 (E_RNA) where: Base-Base interactions energy: -781.879 where: short stacking energy: -308.365 Base-Backbone interact. energy: 1.433 local terms energy: -316.518364 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -65.309 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -91.654 Dist. restrs. and SS energy: 39.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1447.931722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.931722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.954074 (E_RNA) where: Base-Base interactions energy: -1051.241 where: short stacking energy: -423.379 Base-Backbone interact. energy: -1.641 local terms energy: -445.072009 where: bonds (distance) C4'-P energy: -80.192 bonds (distance) P-C4' energy: -81.787 flat angles C4'-P-C4' energy: -92.125 flat angles P-C4'-P energy: -56.003 tors. eta vs tors. theta energy: -134.965 Dist. restrs. and SS energy: 50.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1415.653265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.653265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.007198 (E_RNA) where: Base-Base interactions energy: -1019.781 where: short stacking energy: -414.320 Base-Backbone interact. energy: -2.976 local terms energy: -442.250749 where: bonds (distance) C4'-P energy: -81.724 bonds (distance) P-C4' energy: -80.725 flat angles C4'-P-C4' energy: -91.644 flat angles P-C4'-P energy: -57.426 tors. eta vs tors. theta energy: -130.732 Dist. restrs. and SS energy: 49.354 (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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1375.902276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.902276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.163256 (E_RNA) where: Base-Base interactions energy: -997.944 where: short stacking energy: -405.606 Base-Backbone interact. energy: -3.048 local terms energy: -421.171087 where: bonds (distance) C4'-P energy: -73.836 bonds (distance) P-C4' energy: -74.052 flat angles C4'-P-C4' energy: -89.671 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -129.568 Dist. restrs. and SS energy: 46.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1322.315404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.255805 (E_RNA) where: Base-Base interactions energy: -953.684 where: short stacking energy: -376.212 Base-Backbone interact. energy: -2.560 local terms energy: -410.012117 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -58.612 tors. eta vs tors. theta energy: -124.719 Dist. restrs. and SS energy: 43.940 (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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1266.568675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.568675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.651665 (E_RNA) where: Base-Base interactions energy: -934.522 where: short stacking energy: -379.329 Base-Backbone interact. energy: -2.872 local terms energy: -379.257790 where: bonds (distance) C4'-P energy: -72.964 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -73.764 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -117.351 Dist. restrs. and SS energy: 50.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1280.197133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.197133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.821653 (E_RNA) where: Base-Base interactions energy: -944.472 where: short stacking energy: -398.730 Base-Backbone interact. energy: -2.143 local terms energy: -384.205988 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -121.612 Dist. restrs. and SS energy: 50.625 (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: 440 Temperature: 1.200000 Total energy: -1165.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.606318 (E_RNA) where: Base-Base interactions energy: -846.040 where: short stacking energy: -337.116 Base-Backbone interact. energy: 0.316 local terms energy: -354.881998 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -101.088 Dist. restrs. and SS energy: 34.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1131.124071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.124071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.105307 (E_RNA) where: Base-Base interactions energy: -796.782 where: short stacking energy: -348.775 Base-Backbone interact. energy: -0.797 local terms energy: -364.526277 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -83.167 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -102.939 Dist. restrs. and SS energy: 30.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1084.259867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.259867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.925548 (E_RNA) where: Base-Base interactions energy: -778.952 where: short stacking energy: -302.375 Base-Backbone interact. energy: -0.140 local terms energy: -342.833473 where: bonds (distance) C4'-P energy: -71.155 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -79.804 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -89.913 Dist. restrs. and SS energy: 37.666 (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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1013.624635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.624635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.331029 (E_RNA) where: Base-Base interactions energy: -717.952 where: short stacking energy: -294.400 Base-Backbone interact. energy: -2.742 local terms energy: -328.637478 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -91.807 Dist. restrs. and SS energy: 35.706 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1442.755604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.755604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.833893 (E_RNA) where: Base-Base interactions energy: -1056.110 where: short stacking energy: -417.706 Base-Backbone interact. energy: -3.108 local terms energy: -435.615306 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -88.771 flat angles P-C4'-P energy: -63.056 tors. eta vs tors. theta energy: -131.885 Dist. restrs. and SS energy: 52.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1408.423732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.423732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.402678 (E_RNA) where: Base-Base interactions energy: -1022.901 where: short stacking energy: -417.518 Base-Backbone interact. energy: -1.907 local terms energy: -432.594238 where: bonds (distance) C4'-P energy: -77.950 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -89.497 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -131.137 Dist. restrs. and SS energy: 48.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1382.698561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.698561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.309478 (E_RNA) where: Base-Base interactions energy: -1016.129 where: short stacking energy: -430.794 Base-Backbone interact. energy: -2.696 local terms energy: -405.484545 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -127.986 Dist. restrs. and SS energy: 41.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1329.459755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.459755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.279998 (E_RNA) where: Base-Base interactions energy: -970.939 where: short stacking energy: -396.204 Base-Backbone interact. energy: -2.374 local terms energy: -401.966545 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -84.036 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -123.448 Dist. restrs. and SS energy: 45.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1272.361221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.361221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.404160 (E_RNA) where: Base-Base interactions energy: -917.343 where: short stacking energy: -372.176 Base-Backbone interact. energy: 2.150 local terms energy: -414.211315 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -70.875 flat angles C4'-P-C4' energy: -87.169 flat angles P-C4'-P energy: -58.037 tors. eta vs tors. theta energy: -123.297 Dist. restrs. and SS energy: 57.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1271.567201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.567201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.513290 (E_RNA) where: Base-Base interactions energy: -913.215 where: short stacking energy: -380.251 Base-Backbone interact. energy: -1.790 local terms energy: -405.508157 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -80.273 flat angles C4'-P-C4' energy: -90.557 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -117.842 Dist. restrs. and SS energy: 48.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1197.807357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.807357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.919864 (E_RNA) where: Base-Base interactions energy: -872.737 where: short stacking energy: -357.521 Base-Backbone interact. energy: -1.670 local terms energy: -360.512812 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -115.133 Dist. restrs. and SS energy: 37.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1137.575410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.575410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.742147 (E_RNA) where: Base-Base interactions energy: -804.793 where: short stacking energy: -346.207 Base-Backbone interact. energy: -0.327 local terms energy: -365.622536 where: bonds (distance) C4'-P energy: -73.619 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -73.918 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -105.585 Dist. restrs. and SS energy: 33.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1141.201476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.252740 (E_RNA) where: Base-Base interactions energy: -830.887 where: short stacking energy: -339.633 Base-Backbone interact. energy: 2.555 local terms energy: -356.920907 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -49.180 tors. eta vs tors. theta energy: -106.146 Dist. restrs. and SS energy: 44.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1029.788416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.788416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.585498 (E_RNA) where: Base-Base interactions energy: -761.531 where: short stacking energy: -314.177 Base-Backbone interact. energy: 1.410 local terms energy: -307.464445 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -84.634 Dist. restrs. and SS energy: 37.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1450.335386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.335386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.807455 (E_RNA) where: Base-Base interactions energy: -1058.134 where: short stacking energy: -419.081 Base-Backbone interact. energy: -0.578 local terms energy: -440.095983 where: bonds (distance) C4'-P energy: -80.970 bonds (distance) P-C4' energy: -78.538 flat angles C4'-P-C4' energy: -89.427 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -132.345 Dist. restrs. and SS energy: 48.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1391.946227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.946227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.338226 (E_RNA) where: Base-Base interactions energy: -1035.456 where: short stacking energy: -407.113 Base-Backbone interact. energy: -3.572 local terms energy: -407.310794 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -67.252 flat angles C4'-P-C4' energy: -90.027 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -119.874 Dist. restrs. and SS energy: 54.392 (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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1373.834846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.834846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.236644 (E_RNA) where: Base-Base interactions energy: -987.686 where: short stacking energy: -412.360 Base-Backbone interact. energy: 0.531 local terms energy: -427.081195 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -91.226 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -130.142 Dist. restrs. and SS energy: 40.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1337.319925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.319925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.820765 (E_RNA) where: Base-Base interactions energy: -978.165 where: short stacking energy: -395.997 Base-Backbone interact. energy: -3.267 local terms energy: -402.389059 where: bonds (distance) C4'-P energy: -73.483 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -128.189 Dist. restrs. and SS energy: 46.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1288.545527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.545527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.806236 (E_RNA) where: Base-Base interactions energy: -935.971 where: short stacking energy: -382.615 Base-Backbone interact. energy: -2.594 local terms energy: -402.241435 where: bonds (distance) C4'-P energy: -71.089 bonds (distance) P-C4' energy: -75.485 flat angles C4'-P-C4' energy: -77.593 flat angles P-C4'-P energy: -55.522 tors. eta vs tors. theta energy: -122.552 Dist. restrs. and SS energy: 52.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1248.278667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.278667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.733605 (E_RNA) where: Base-Base interactions energy: -918.622 where: short stacking energy: -359.686 Base-Backbone interact. energy: -0.566 local terms energy: -381.545921 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -68.826 flat angles C4'-P-C4' energy: -82.754 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -108.667 Dist. restrs. and SS energy: 52.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1233.994957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.994957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.999101 (E_RNA) where: Base-Base interactions energy: -906.799 where: short stacking energy: -382.953 Base-Backbone interact. energy: -0.289 local terms energy: -371.911731 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -75.071 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -112.286 Dist. restrs. and SS energy: 45.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1094.113610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.113610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.518013 (E_RNA) where: Base-Base interactions energy: -786.503 where: short stacking energy: -333.128 Base-Backbone interact. energy: 0.338 local terms energy: -342.353190 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -68.806 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -99.036 Dist. restrs. and SS energy: 34.404 (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: 442 Temperature: 1.300000 Total energy: -1089.169667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.169667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.679709 (E_RNA) where: Base-Base interactions energy: -787.190 where: short stacking energy: -318.211 Base-Backbone interact. energy: -1.184 local terms energy: -346.305753 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -99.045 Dist. restrs. and SS energy: 45.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1010.642636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.642636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.470993 (E_RNA) where: Base-Base interactions energy: -763.844 where: short stacking energy: -309.572 Base-Backbone interact. energy: -1.926 local terms energy: -308.700178 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -83.383 Dist. restrs. and SS energy: 63.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1444.734333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.734333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.097223 (E_RNA) where: Base-Base interactions energy: -1057.159 where: short stacking energy: -425.967 Base-Backbone interact. energy: -5.034 local terms energy: -434.905171 where: bonds (distance) C4'-P energy: -81.471 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -89.788 flat angles P-C4'-P energy: -59.086 tors. eta vs tors. theta energy: -134.281 Dist. restrs. and SS energy: 52.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1395.440637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.440637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.329830 (E_RNA) where: Base-Base interactions energy: -994.710 where: short stacking energy: -395.804 Base-Backbone interact. energy: 1.362 local terms energy: -445.980943 where: bonds (distance) C4'-P energy: -88.212 bonds (distance) P-C4' energy: -79.442 flat angles C4'-P-C4' energy: -91.071 flat angles P-C4'-P energy: -61.160 tors. eta vs tors. theta energy: -126.097 Dist. restrs. and SS energy: 43.889 (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: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1369.580140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.580140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.935154 (E_RNA) where: Base-Base interactions energy: -1010.713 where: short stacking energy: -395.873 Base-Backbone interact. energy: -3.597 local terms energy: -410.625031 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -79.869 flat angles P-C4'-P energy: -61.117 tors. eta vs tors. theta energy: -127.379 Dist. restrs. and SS energy: 55.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1324.417068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.417068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.125208 (E_RNA) where: Base-Base interactions energy: -963.654 where: short stacking energy: -395.212 Base-Backbone interact. energy: -0.682 local terms energy: -406.789431 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -84.393 flat angles P-C4'-P energy: -54.544 tors. eta vs tors. theta energy: -120.046 Dist. restrs. and SS energy: 46.708 (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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1309.247700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.247700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.975303 (E_RNA) where: Base-Base interactions energy: -962.368 where: short stacking energy: -383.484 Base-Backbone interact. energy: -1.909 local terms energy: -396.698058 where: bonds (distance) C4'-P energy: -72.378 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -84.637 flat angles P-C4'-P energy: -54.240 tors. eta vs tors. theta energy: -118.724 Dist. restrs. and SS energy: 51.728 (S_DIST_RNA) chem. 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: -1252.663971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.663971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.451455 (E_RNA) where: Base-Base interactions energy: -919.254 where: short stacking energy: -371.972 Base-Backbone interact. energy: -0.692 local terms energy: -378.505220 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -82.705 flat angles P-C4'-P energy: -57.775 tors. eta vs tors. theta energy: -108.130 Dist. restrs. and SS energy: 45.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1217.131427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.131427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.452158 (E_RNA) where: Base-Base interactions energy: -896.864 where: short stacking energy: -361.295 Base-Backbone interact. energy: -0.592 local terms energy: -357.996603 where: bonds (distance) C4'-P energy: -74.955 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -119.142 Dist. restrs. and SS energy: 38.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1158.429593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.429593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.322365 (E_RNA) where: Base-Base interactions energy: -849.739 where: short stacking energy: -331.428 Base-Backbone interact. energy: 0.250 local terms energy: -344.832492 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -105.153 Dist. restrs. and SS energy: 35.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1107.834974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.834974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.503461 (E_RNA) where: Base-Base interactions energy: -788.071 where: short stacking energy: -337.022 Base-Backbone interact. energy: -3.631 local terms energy: -348.801324 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -66.974 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -103.687 Dist. restrs. and SS energy: 32.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1055.178823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.178823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.958036 (E_RNA) where: Base-Base interactions energy: -773.975 where: short stacking energy: -328.077 Base-Backbone interact. energy: 3.623 local terms energy: -329.606274 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -90.883 Dist. restrs. and SS energy: 44.779 (S_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: 444 Temperature: 0.900000 Total energy: -1446.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.539421 (E_RNA) where: Base-Base interactions energy: -1042.675 where: short stacking energy: -432.552 Base-Backbone interact. energy: -2.658 local terms energy: -452.206977 where: bonds (distance) C4'-P energy: -85.538 bonds (distance) P-C4' energy: -80.439 flat angles C4'-P-C4' energy: -89.298 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -138.256 Dist. restrs. and SS energy: 50.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1411.103290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.103290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.934815 (E_RNA) where: Base-Base interactions energy: -1027.289 where: short stacking energy: -423.032 Base-Backbone interact. energy: -1.677 local terms energy: -426.968225 where: bonds (distance) C4'-P energy: -76.854 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -88.625 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -135.331 Dist. restrs. and SS energy: 44.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1397.825723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.825723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.551140 (E_RNA) where: Base-Base interactions energy: -1020.250 where: short stacking energy: -401.810 Base-Backbone interact. energy: -0.357 local terms energy: -426.944035 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -85.312 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -131.484 Dist. restrs. and SS energy: 49.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1341.988208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.988208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.035174 (E_RNA) where: Base-Base interactions energy: -977.714 where: short stacking energy: -413.695 Base-Backbone interact. energy: -1.082 local terms energy: -414.238998 where: bonds (distance) C4'-P energy: -78.963 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -86.427 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -118.444 Dist. restrs. and SS energy: 51.047 (S_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: 444 Temperature: 1.100000 Total energy: -1312.164076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.164076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.716792 (E_RNA) where: Base-Base interactions energy: -957.021 where: short stacking energy: -397.641 Base-Backbone interact. energy: -2.292 local terms energy: -398.404111 where: bonds (distance) C4'-P energy: -73.833 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -123.937 Dist. restrs. and SS energy: 45.553 (S_DIST_RNA) chem. 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: -1260.353862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.353862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.172781 (E_RNA) where: Base-Base interactions energy: -916.160 where: short stacking energy: -368.997 Base-Backbone interact. energy: -0.865 local terms energy: -388.147735 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -88.555 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -113.008 Dist. restrs. and SS energy: 44.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1213.543669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.543669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.351730 (E_RNA) where: Base-Base interactions energy: -893.655 where: short stacking energy: -361.515 Base-Backbone interact. energy: -1.682 local terms energy: -356.014735 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -85.411 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -105.856 Dist. restrs. and SS energy: 37.808 (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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1117.279136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.279136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.384731 (E_RNA) where: Base-Base interactions energy: -815.001 where: short stacking energy: -331.488 Base-Backbone interact. energy: 2.283 local terms energy: -342.666687 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -68.146 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -108.734 Dist. restrs. and SS energy: 38.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1076.027855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.027855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.343469 (E_RNA) where: Base-Base interactions energy: -785.496 where: short stacking energy: -329.461 Base-Backbone interact. energy: -0.308 local terms energy: -335.539971 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -100.918 Dist. restrs. and SS energy: 45.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1059.859337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.859337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.816866 (E_RNA) where: Base-Base interactions energy: -752.797 where: short stacking energy: -321.518 Base-Backbone interact. energy: 0.662 local terms energy: -336.681203 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -81.861 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -93.942 Dist. restrs. and SS energy: 28.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1440.344173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.344173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.507983 (E_RNA) where: Base-Base interactions energy: -1055.558 where: short stacking energy: -444.712 Base-Backbone interact. energy: -1.783 local terms energy: -433.167305 where: bonds (distance) C4'-P energy: -76.209 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -129.681 Dist. restrs. and SS energy: 50.164 (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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1398.556137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.556137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.586468 (E_RNA) where: Base-Base interactions energy: -1006.188 where: short stacking energy: -413.741 Base-Backbone interact. energy: -2.909 local terms energy: -437.489620 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -80.237 flat angles C4'-P-C4' energy: -86.793 flat angles P-C4'-P energy: -67.026 tors. eta vs tors. theta energy: -126.147 Dist. restrs. and SS energy: 48.030 (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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1370.505395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.505395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.499241 (E_RNA) where: Base-Base interactions energy: -1013.845 where: short stacking energy: -424.438 Base-Backbone interact. energy: -3.237 local terms energy: -401.416462 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -127.679 Dist. restrs. and SS energy: 47.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1319.867744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.867744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.862377 (E_RNA) where: Base-Base interactions energy: -974.115 where: short stacking energy: -400.603 Base-Backbone interact. energy: -1.077 local terms energy: -393.669446 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -123.802 Dist. restrs. and SS energy: 48.995 (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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1346.216843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.216843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.632791 (E_RNA) where: Base-Base interactions energy: -982.941 where: short stacking energy: -406.103 Base-Backbone interact. energy: -3.713 local terms energy: -409.979205 where: bonds (distance) C4'-P energy: -70.872 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -85.640 flat angles P-C4'-P energy: -58.875 tors. eta vs tors. theta energy: -126.391 Dist. restrs. and SS energy: 50.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1256.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.477213 (E_RNA) where: Base-Base interactions energy: -926.915 where: short stacking energy: -360.312 Base-Backbone interact. energy: -2.061 local terms energy: -365.501025 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -69.935 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -107.549 Dist. restrs. and SS energy: 38.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1212.207947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.207947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.193193 (E_RNA) where: Base-Base interactions energy: -881.609 where: short stacking energy: -368.921 Base-Backbone interact. energy: -1.065 local terms energy: -376.519369 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -112.554 Dist. restrs. and SS energy: 46.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1116.112462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.112462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.349266 (E_RNA) where: Base-Base interactions energy: -815.421 where: short stacking energy: -334.937 Base-Backbone interact. energy: 0.146 local terms energy: -338.074378 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -107.597 Dist. restrs. and SS energy: 37.237 (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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1101.067030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.067030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.547608 (E_RNA) where: Base-Base interactions energy: -767.108 where: short stacking energy: -304.907 Base-Backbone interact. energy: -1.064 local terms energy: -369.375470 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -98.352 Dist. restrs. and SS energy: 36.481 (S_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: 445 Temperature: 1.350000 Total energy: -1030.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.508687 (E_RNA) where: Base-Base interactions energy: -746.587 where: short stacking energy: -305.127 Base-Backbone interact. energy: -2.165 local terms energy: -320.756288 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -87.508 Dist. restrs. and SS energy: 38.513 (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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1451.067871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.067871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.949429 (E_RNA) where: Base-Base interactions energy: -1077.041 where: short stacking energy: -442.930 Base-Backbone interact. energy: -2.062 local terms energy: -423.846710 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -75.530 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -59.556 tors. eta vs tors. theta energy: -129.039 Dist. restrs. and SS energy: 51.882 (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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1418.214313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.214313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.495853 (E_RNA) where: Base-Base interactions energy: -1017.630 where: short stacking energy: -417.417 Base-Backbone interact. energy: -1.789 local terms energy: -448.076420 where: bonds (distance) C4'-P energy: -84.445 bonds (distance) P-C4' energy: -82.960 flat angles C4'-P-C4' energy: -90.055 flat angles P-C4'-P energy: -58.425 tors. eta vs tors. theta energy: -132.191 Dist. restrs. and SS energy: 49.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1376.623935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.623935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.098197 (E_RNA) where: Base-Base interactions energy: -1009.814 where: short stacking energy: -424.005 Base-Backbone interact. energy: -3.421 local terms energy: -408.863025 where: bonds (distance) C4'-P energy: -76.332 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -87.476 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -132.420 Dist. restrs. and SS energy: 45.474 (S_DIST_RNA) chem. 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: -1344.202627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.202627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.758168 (E_RNA) where: Base-Base interactions energy: -968.471 where: short stacking energy: -396.817 Base-Backbone interact. energy: -1.137 local terms energy: -428.150225 where: bonds (distance) C4'-P energy: -72.492 bonds (distance) P-C4' energy: -90.244 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -132.754 Dist. restrs. and SS energy: 53.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1325.156728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.156728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.636214 (E_RNA) where: Base-Base interactions energy: -962.653 where: short stacking energy: -390.050 Base-Backbone interact. energy: -1.124 local terms energy: -404.859012 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -83.151 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -123.102 Dist. restrs. and SS energy: 43.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1232.184207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.184207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.658439 (E_RNA) where: Base-Base interactions energy: -894.950 where: short stacking energy: -365.832 Base-Backbone interact. energy: -1.404 local terms energy: -377.304317 where: bonds (distance) C4'-P energy: -84.951 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -99.678 Dist. restrs. and SS energy: 41.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1209.986438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.986438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.651959 (E_RNA) where: Base-Base interactions energy: -869.062 where: short stacking energy: -363.942 Base-Backbone interact. energy: 0.682 local terms energy: -379.272594 where: bonds (distance) C4'-P energy: -73.433 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -112.910 Dist. restrs. and SS energy: 37.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1161.851966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.851966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.931344 (E_RNA) where: Base-Base interactions energy: -842.449 where: short stacking energy: -330.648 Base-Backbone interact. energy: -1.408 local terms energy: -366.074387 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -72.898 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -99.184 Dist. restrs. and SS energy: 48.079 (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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1146.843722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.843722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.461034 (E_RNA) where: Base-Base interactions energy: -830.759 where: short stacking energy: -328.021 Base-Backbone interact. energy: 0.615 local terms energy: -359.316718 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -77.221 flat angles P-C4'-P energy: -52.992 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: 42.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1075.141606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.141606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.193264 (E_RNA) where: Base-Base interactions energy: -784.871 where: short stacking energy: -321.716 Base-Backbone interact. energy: -1.978 local terms energy: -320.343957 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -94.861 Dist. restrs. and SS energy: 32.052 (S_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: 447 Temperature: 0.900000 Total energy: -1446.118020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.118020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.911852 (E_RNA) where: Base-Base interactions energy: -1055.218 where: short stacking energy: -416.311 Base-Backbone interact. energy: -1.225 local terms energy: -436.468274 where: bonds (distance) C4'-P energy: -77.683 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -138.866 Dist. restrs. and SS energy: 46.794 (S_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: 447 Temperature: 0.950000 Total energy: -1393.913968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.913968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.351029 (E_RNA) where: Base-Base interactions energy: -1000.501 where: short stacking energy: -413.662 Base-Backbone interact. energy: -3.242 local terms energy: -443.607554 where: bonds (distance) C4'-P energy: -83.366 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -91.245 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -131.234 Dist. restrs. and SS energy: 53.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1372.923058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.923058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.511507 (E_RNA) where: Base-Base interactions energy: -984.429 where: short stacking energy: -413.703 Base-Backbone interact. energy: -1.881 local terms energy: -433.201715 where: bonds (distance) C4'-P energy: -81.618 bonds (distance) P-C4' energy: -75.441 flat angles C4'-P-C4' energy: -89.955 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -125.613 Dist. restrs. and SS energy: 46.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1353.225013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.225013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.823850 (E_RNA) where: Base-Base interactions energy: -997.565 where: short stacking energy: -411.127 Base-Backbone interact. energy: 0.613 local terms energy: -406.871396 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -96.189 flat angles P-C4'-P energy: -60.169 tors. eta vs tors. theta energy: -116.245 Dist. restrs. and SS energy: 50.599 (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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1305.559061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.559061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.343159 (E_RNA) where: Base-Base interactions energy: -965.599 where: short stacking energy: -404.978 Base-Backbone interact. energy: -1.697 local terms energy: -391.046933 where: bonds (distance) C4'-P energy: -64.843 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -79.830 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -122.917 Dist. restrs. and SS energy: 52.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1242.799610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.799610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.139717 (E_RNA) where: Base-Base interactions energy: -920.756 where: short stacking energy: -354.141 Base-Backbone interact. energy: -1.051 local terms energy: -368.332491 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -78.064 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -54.815 tors. eta vs tors. theta energy: -105.320 Dist. restrs. and SS energy: 47.340 (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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1169.498422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.498422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.516537 (E_RNA) where: Base-Base interactions energy: -862.576 where: short stacking energy: -354.518 Base-Backbone interact. energy: -1.000 local terms energy: -338.940469 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -91.685 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -103.917 Dist. restrs. and SS energy: 33.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1168.867246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.867246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.373534 (E_RNA) where: Base-Base interactions energy: -843.435 where: short stacking energy: -339.882 Base-Backbone interact. energy: -2.625 local terms energy: -368.314138 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -76.009 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -104.369 Dist. restrs. and SS energy: 45.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1138.753668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.753668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.752701 (E_RNA) where: Base-Base interactions energy: -830.081 where: short stacking energy: -352.477 Base-Backbone interact. energy: -1.217 local terms energy: -351.454664 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -87.430 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: 43.999 (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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1008.444497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.444497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.239935 (E_RNA) where: Base-Base interactions energy: -735.240 where: short stacking energy: -290.547 Base-Backbone interact. energy: -2.145 local terms energy: -307.854356 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -84.755 Dist. restrs. and SS energy: 36.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1437.645848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.645848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.458708 (E_RNA) where: Base-Base interactions energy: -1047.483 where: short stacking energy: -417.734 Base-Backbone interact. energy: -1.665 local terms energy: -437.310442 where: bonds (distance) C4'-P energy: -70.853 bonds (distance) P-C4' energy: -81.566 flat angles C4'-P-C4' energy: -87.932 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -133.668 Dist. restrs. and SS energy: 48.813 (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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1421.353679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.353679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.632726 (E_RNA) where: Base-Base interactions energy: -1048.211 where: short stacking energy: -429.123 Base-Backbone interact. energy: -1.953 local terms energy: -424.468609 where: bonds (distance) C4'-P energy: -72.689 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -64.862 tors. eta vs tors. theta energy: -128.078 Dist. restrs. and SS energy: 53.279 (S_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: 448 Temperature: 1.000000 Total energy: -1377.227152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.227152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.098717 (E_RNA) where: Base-Base interactions energy: -993.793 where: short stacking energy: -421.441 Base-Backbone interact. energy: -2.842 local terms energy: -428.463669 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -78.914 flat angles C4'-P-C4' energy: -88.608 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -127.607 Dist. restrs. and SS energy: 47.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1341.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.836641 (E_RNA) where: Base-Base interactions energy: -967.519 where: short stacking energy: -405.016 Base-Backbone interact. energy: -2.693 local terms energy: -412.624282 where: bonds (distance) C4'-P energy: -70.098 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -88.861 flat angles P-C4'-P energy: -58.120 tors. eta vs tors. theta energy: -122.444 Dist. restrs. and SS energy: 40.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1294.853104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.853104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.696809 (E_RNA) where: Base-Base interactions energy: -959.917 where: short stacking energy: -404.023 Base-Backbone interact. energy: -1.747 local terms energy: -377.032582 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -116.461 Dist. restrs. and SS energy: 43.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1256.020329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.020329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.749709 (E_RNA) where: Base-Base interactions energy: -904.471 where: short stacking energy: -379.501 Base-Backbone interact. energy: 0.381 local terms energy: -396.659292 where: bonds (distance) C4'-P energy: -71.729 bonds (distance) P-C4' energy: -80.545 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -122.951 Dist. restrs. and SS energy: 44.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1185.782305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.782305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.057669 (E_RNA) where: Base-Base interactions energy: -839.793 where: short stacking energy: -363.033 Base-Backbone interact. energy: -0.545 local terms energy: -385.719089 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -83.622 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -116.307 Dist. restrs. and SS energy: 40.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1139.357486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.357486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.096781 (E_RNA) where: Base-Base interactions energy: -844.725 where: short stacking energy: -354.977 Base-Backbone interact. energy: -1.738 local terms energy: -339.634372 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -96.725 Dist. restrs. and SS energy: 46.739 (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: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1143.800283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.800283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.715225 (E_RNA) where: Base-Base interactions energy: -850.741 where: short stacking energy: -349.341 Base-Backbone interact. energy: 3.714 local terms energy: -341.688099 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -95.077 Dist. restrs. and SS energy: 44.915 (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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1037.496678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.496678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.771458 (E_RNA) where: Base-Base interactions energy: -743.363 where: short stacking energy: -312.021 Base-Backbone interact. energy: 1.056 local terms energy: -333.464033 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -87.064 Dist. restrs. and SS energy: 38.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1440.378392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.378392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.955107 (E_RNA) where: Base-Base interactions energy: -1062.262 where: short stacking energy: -425.330 Base-Backbone interact. energy: -1.679 local terms energy: -432.013750 where: bonds (distance) C4'-P energy: -78.515 bonds (distance) P-C4' energy: -80.884 flat angles C4'-P-C4' energy: -84.006 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -133.311 Dist. restrs. and SS energy: 55.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1413.433723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.433723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.369436 (E_RNA) where: Base-Base interactions energy: -1025.369 where: short stacking energy: -426.212 Base-Backbone interact. energy: -2.900 local terms energy: -443.100886 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -80.219 flat angles C4'-P-C4' energy: -93.223 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -131.132 Dist. restrs. and SS energy: 57.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1381.829259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.829259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.402125 (E_RNA) where: Base-Base interactions energy: -1021.296 where: short stacking energy: -413.767 Base-Backbone interact. energy: 0.992 local terms energy: -408.098717 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -73.453 flat angles C4'-P-C4' energy: -86.411 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -126.671 Dist. restrs. and SS energy: 46.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1333.867728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.867728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.257258 (E_RNA) where: Base-Base interactions energy: -965.115 where: short stacking energy: -389.388 Base-Backbone interact. energy: -1.152 local terms energy: -412.989965 where: bonds (distance) C4'-P energy: -74.463 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -132.844 Dist. restrs. and SS energy: 45.390 (S_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: 449 Temperature: 1.100000 Total energy: -1312.593516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.593516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.886441 (E_RNA) where: Base-Base interactions energy: -955.347 where: short stacking energy: -394.540 Base-Backbone interact. energy: 0.032 local terms energy: -404.570864 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -76.546 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -55.657 tors. eta vs tors. theta energy: -126.465 Dist. restrs. and SS energy: 47.293 (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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1289.589846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.589846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.403175 (E_RNA) where: Base-Base interactions energy: -945.578 where: short stacking energy: -377.286 Base-Backbone interact. energy: -0.504 local terms energy: -390.321061 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -71.037 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -116.749 Dist. restrs. and SS energy: 46.813 (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: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1183.449491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.449491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.039419 (E_RNA) where: Base-Base interactions energy: -858.022 where: short stacking energy: -360.068 Base-Backbone interact. energy: -0.483 local terms energy: -352.533896 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -113.627 Dist. restrs. and SS energy: 27.590 (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: 449 Temperature: 1.250000 Total energy: -1157.776515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.776515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.261337 (E_RNA) where: Base-Base interactions energy: -859.436 where: short stacking energy: -352.391 Base-Backbone interact. energy: -0.070 local terms energy: -343.755254 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -101.928 Dist. restrs. and SS energy: 45.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1127.618207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.618207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.753645 (E_RNA) where: Base-Base interactions energy: -834.221 where: short stacking energy: -324.316 Base-Backbone interact. energy: -0.798 local terms energy: -339.735052 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: 47.135 (S_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: 449 Temperature: 1.350000 Total energy: -1015.131563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.131563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.968008 (E_RNA) where: Base-Base interactions energy: -748.413 where: short stacking energy: -292.715 Base-Backbone interact. energy: -2.380 local terms energy: -296.174809 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -92.248 Dist. restrs. and SS energy: 31.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1446.400589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.400589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.040082 (E_RNA) where: Base-Base interactions energy: -1058.753 where: short stacking energy: -425.404 Base-Backbone interact. energy: -2.047 local terms energy: -439.240665 where: bonds (distance) C4'-P energy: -83.864 bonds (distance) P-C4' energy: -73.517 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -135.176 Dist. restrs. and SS energy: 53.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1389.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.493423 (E_RNA) where: Base-Base interactions energy: -1019.982 where: short stacking energy: -410.619 Base-Backbone interact. energy: -0.631 local terms energy: -421.880255 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -88.743 flat angles P-C4'-P energy: -59.350 tors. eta vs tors. theta energy: -126.395 Dist. restrs. and SS energy: 53.111 (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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1373.853872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.853872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.322945 (E_RNA) where: Base-Base interactions energy: -1014.727 where: short stacking energy: -403.442 Base-Backbone interact. energy: -2.522 local terms energy: -404.074373 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -61.229 tors. eta vs tors. theta energy: -122.355 Dist. restrs. and SS energy: 47.469 (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: 450 Temperature: 1.050000 Total energy: -1335.018964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.018964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.219071 (E_RNA) where: Base-Base interactions energy: -968.381 where: short stacking energy: -403.353 Base-Backbone interact. energy: -0.339 local terms energy: -412.498809 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -91.967 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -124.776 Dist. restrs. and SS energy: 46.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1294.124480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.124480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.598225 (E_RNA) where: Base-Base interactions energy: -922.423 where: short stacking energy: -382.886 Base-Backbone interact. energy: -2.056 local terms energy: -408.119992 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -71.935 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -113.582 Dist. restrs. and SS energy: 38.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1255.986657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.986657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.808507 (E_RNA) where: Base-Base interactions energy: -929.933 where: short stacking energy: -387.630 Base-Backbone interact. energy: -0.786 local terms energy: -374.090410 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -127.932 Dist. restrs. and SS energy: 48.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1173.442597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.442597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.428657 (E_RNA) where: Base-Base interactions energy: -872.847 where: short stacking energy: -355.281 Base-Backbone interact. energy: -1.889 local terms energy: -342.693344 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -104.525 Dist. restrs. and SS energy: 43.986 (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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1184.162649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.162649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.584181 (E_RNA) where: Base-Base interactions energy: -860.518 where: short stacking energy: -353.865 Base-Backbone interact. energy: 1.723 local terms energy: -362.789294 where: bonds (distance) C4'-P energy: -69.867 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -121.131 Dist. restrs. and SS energy: 37.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1107.615791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.615791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.550776 (E_RNA) where: Base-Base interactions energy: -814.881 where: short stacking energy: -338.727 Base-Backbone interact. energy: -0.542 local terms energy: -336.127875 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -71.745 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -103.578 Dist. restrs. and SS energy: 43.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -963.337199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.337199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.715087 (E_RNA) where: Base-Base interactions energy: -688.240 where: short stacking energy: -252.938 Base-Backbone interact. energy: 2.290 local terms energy: -315.764951 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -68.104 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -75.579 Dist. restrs. and SS energy: 38.378 (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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1444.818274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.818274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.434349 (E_RNA) where: Base-Base interactions energy: -1061.124 where: short stacking energy: -433.991 Base-Backbone interact. energy: -0.232 local terms energy: -433.078308 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -78.677 flat angles C4'-P-C4' energy: -94.843 flat angles P-C4'-P energy: -55.114 tors. eta vs tors. theta energy: -136.390 Dist. restrs. and SS energy: 49.616 (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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1401.315022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.315022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.835959 (E_RNA) where: Base-Base interactions energy: -1021.127 where: short stacking energy: -410.754 Base-Backbone interact. energy: -2.287 local terms energy: -424.421795 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -91.302 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -123.009 Dist. restrs. and SS energy: 46.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1377.276193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.276193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.213207 (E_RNA) where: Base-Base interactions energy: -998.540 where: short stacking energy: -414.358 Base-Backbone interact. energy: 0.856 local terms energy: -428.528515 where: bonds (distance) C4'-P energy: -76.101 bonds (distance) P-C4' energy: -74.161 flat angles C4'-P-C4' energy: -92.714 flat angles P-C4'-P energy: -58.360 tors. eta vs tors. theta energy: -127.193 Dist. restrs. and SS energy: 48.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1314.574955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.468018 (E_RNA) where: Base-Base interactions energy: -951.981 where: short stacking energy: -392.544 Base-Backbone interact. energy: -0.290 local terms energy: -409.197416 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -77.749 flat angles C4'-P-C4' energy: -88.190 flat angles P-C4'-P energy: -60.723 tors. eta vs tors. theta energy: -118.597 Dist. restrs. and SS energy: 46.893 (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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1298.893178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.893178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.107821 (E_RNA) where: Base-Base interactions energy: -943.123 where: short stacking energy: -378.974 Base-Backbone interact. energy: -1.469 local terms energy: -393.515913 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -123.406 Dist. restrs. and SS energy: 39.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1253.123054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.123054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.874202 (E_RNA) where: Base-Base interactions energy: -910.415 where: short stacking energy: -355.991 Base-Backbone interact. energy: -0.093 local terms energy: -378.366240 where: bonds (distance) C4'-P energy: -62.768 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -80.604 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -115.153 Dist. restrs. and SS energy: 35.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1192.896977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.896977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.929073 (E_RNA) where: Base-Base interactions energy: -887.589 where: short stacking energy: -370.833 Base-Backbone interact. energy: 0.295 local terms energy: -345.635665 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -79.310 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -107.702 Dist. restrs. and SS energy: 40.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1149.937675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.937675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.221528 (E_RNA) where: Base-Base interactions energy: -830.935 where: short stacking energy: -359.788 Base-Backbone interact. energy: 1.539 local terms energy: -356.825682 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -67.806 flat angles P-C4'-P energy: -56.027 tors. eta vs tors. theta energy: -102.871 Dist. restrs. and SS energy: 36.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1152.955370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.955370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.733748 (E_RNA) where: Base-Base interactions energy: -829.392 where: short stacking energy: -341.049 Base-Backbone interact. energy: -0.074 local terms energy: -359.267880 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -73.966 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -108.735 Dist. restrs. and SS energy: 35.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -992.619795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.619795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.903175 (E_RNA) where: Base-Base interactions energy: -743.280 where: short stacking energy: -295.921 Base-Backbone interact. energy: -1.053 local terms energy: -297.569701 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -72.495 Dist. restrs. and SS energy: 49.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1434.230726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.230726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.986524 (E_RNA) where: Base-Base interactions energy: -1051.345 where: short stacking energy: -435.438 Base-Backbone interact. energy: -2.148 local terms energy: -436.493579 where: bonds (distance) C4'-P energy: -81.469 bonds (distance) P-C4' energy: -72.333 flat angles C4'-P-C4' energy: -91.181 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -129.876 Dist. restrs. and SS energy: 55.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1415.129817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.129817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.071990 (E_RNA) where: Base-Base interactions energy: -1040.604 where: short stacking energy: -435.812 Base-Backbone interact. energy: -2.131 local terms energy: -420.337014 where: bonds (distance) C4'-P energy: -63.525 bonds (distance) P-C4' energy: -78.183 flat angles C4'-P-C4' energy: -89.556 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -134.037 Dist. restrs. and SS energy: 47.942 (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: 452 Temperature: 1.000000 Total energy: -1372.659972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.659972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.846779 (E_RNA) where: Base-Base interactions energy: -1007.345 where: short stacking energy: -404.322 Base-Backbone interact. energy: -2.460 local terms energy: -414.041830 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -91.222 flat angles P-C4'-P energy: -53.260 tors. eta vs tors. theta energy: -124.302 Dist. restrs. and SS energy: 51.187 (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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1334.348229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.348229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.703695 (E_RNA) where: Base-Base interactions energy: -974.905 where: short stacking energy: -399.783 Base-Backbone interact. energy: -0.128 local terms energy: -412.671124 where: bonds (distance) C4'-P energy: -72.683 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -78.307 flat angles P-C4'-P energy: -64.162 tors. eta vs tors. theta energy: -129.739 Dist. restrs. and SS energy: 53.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1329.668326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.668326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.667873 (E_RNA) where: Base-Base interactions energy: -950.313 where: short stacking energy: -373.588 Base-Backbone interact. energy: -1.328 local terms energy: -423.026810 where: bonds (distance) C4'-P energy: -68.183 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -125.214 Dist. restrs. and SS energy: 45.000 (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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1266.033590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.033590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.988679 (E_RNA) where: Base-Base interactions energy: -957.511 where: short stacking energy: -404.389 Base-Backbone interact. energy: -1.239 local terms energy: -352.238158 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -118.369 Dist. restrs. and SS energy: 44.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1225.657619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.657619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.088383 (E_RNA) where: Base-Base interactions energy: -874.138 where: short stacking energy: -357.634 Base-Backbone interact. energy: -0.417 local terms energy: -388.534242 where: bonds (distance) C4'-P energy: -71.808 bonds (distance) P-C4' energy: -72.532 flat angles C4'-P-C4' energy: -83.663 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -113.965 Dist. restrs. and SS energy: 37.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1134.026786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.026786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.496383 (E_RNA) where: Base-Base interactions energy: -819.233 where: short stacking energy: -333.345 Base-Backbone interact. energy: 0.834 local terms energy: -349.097165 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -79.324 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -99.323 Dist. restrs. and SS energy: 33.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1128.904689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.904689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.039665 (E_RNA) where: Base-Base interactions energy: -829.299 where: short stacking energy: -339.987 Base-Backbone interact. energy: 2.811 local terms energy: -333.552442 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -106.822 Dist. restrs. and SS energy: 31.135 (S_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: 452 Temperature: 1.350000 Total energy: -996.290786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.290786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.018826 (E_RNA) where: Base-Base interactions energy: -734.475 where: short stacking energy: -300.880 Base-Backbone interact. energy: -1.359 local terms energy: -302.184327 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -83.293 Dist. restrs. and SS energy: 41.728 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1431.723820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.723820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.002343 (E_RNA) where: Base-Base interactions energy: -1046.334 where: short stacking energy: -426.218 Base-Backbone interact. energy: 1.200 local terms energy: -439.868494 where: bonds (distance) C4'-P energy: -76.843 bonds (distance) P-C4' energy: -88.514 flat angles C4'-P-C4' energy: -82.832 flat angles P-C4'-P energy: -66.129 tors. eta vs tors. theta energy: -125.550 Dist. restrs. and SS energy: 53.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1400.140176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.140176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.731213 (E_RNA) where: Base-Base interactions energy: -1027.872 where: short stacking energy: -426.983 Base-Backbone interact. energy: 0.710 local terms energy: -425.569173 where: bonds (distance) C4'-P energy: -73.208 bonds (distance) P-C4' energy: -74.580 flat angles C4'-P-C4' energy: -79.942 flat angles P-C4'-P energy: -62.739 tors. eta vs tors. theta energy: -135.101 Dist. restrs. and SS energy: 52.591 (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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1377.345394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.345394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.923532 (E_RNA) where: Base-Base interactions energy: -997.765 where: short stacking energy: -405.607 Base-Backbone interact. energy: -0.740 local terms energy: -428.418330 where: bonds (distance) C4'-P energy: -82.148 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -96.119 flat angles P-C4'-P energy: -60.304 tors. eta vs tors. theta energy: -125.075 Dist. restrs. and SS energy: 49.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1317.454971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.454971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.072009 (E_RNA) where: Base-Base interactions energy: -958.300 where: short stacking energy: -398.030 Base-Backbone interact. energy: -0.050 local terms energy: -405.722191 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -120.403 Dist. restrs. and SS energy: 46.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1292.402487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.402487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.211258 (E_RNA) where: Base-Base interactions energy: -931.015 where: short stacking energy: -381.669 Base-Backbone interact. energy: -3.706 local terms energy: -401.490517 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -59.821 tors. eta vs tors. theta energy: -123.706 Dist. restrs. and SS energy: 43.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1290.487527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.487527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.268674 (E_RNA) where: Base-Base interactions energy: -946.943 where: short stacking energy: -399.069 Base-Backbone interact. energy: 0.162 local terms energy: -390.487532 where: bonds (distance) C4'-P energy: -72.893 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -84.018 flat angles P-C4'-P energy: -53.359 tors. eta vs tors. theta energy: -122.193 Dist. restrs. and SS energy: 46.781 (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: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1228.259049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.259049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.607090 (E_RNA) where: Base-Base interactions energy: -916.097 where: short stacking energy: -374.868 Base-Backbone interact. energy: -1.663 local terms energy: -359.846711 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -112.455 Dist. restrs. and SS energy: 49.348 (S_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: 453 Temperature: 1.250000 Total energy: -1149.130100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.130100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.949877 (E_RNA) where: Base-Base interactions energy: -826.540 where: short stacking energy: -321.223 Base-Backbone interact. energy: -0.516 local terms energy: -361.893343 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -70.793 flat angles C4'-P-C4' energy: -76.464 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -99.324 Dist. restrs. and SS energy: 39.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1116.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.048694 (E_RNA) where: Base-Base interactions energy: -825.434 where: short stacking energy: -345.996 Base-Backbone interact. energy: -0.281 local terms energy: -325.333175 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -91.760 Dist. restrs. and SS energy: 34.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -982.291526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.291526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.346084 (E_RNA) where: Base-Base interactions energy: -752.382 where: short stacking energy: -281.651 Base-Backbone interact. energy: 2.186 local terms energy: -273.149964 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -70.373 Dist. restrs. and SS energy: 41.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1428.259268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.259268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.171794 (E_RNA) where: Base-Base interactions energy: -1024.785 where: short stacking energy: -423.745 Base-Backbone interact. energy: -2.874 local terms energy: -457.513317 where: bonds (distance) C4'-P energy: -78.498 bonds (distance) P-C4' energy: -84.636 flat angles C4'-P-C4' energy: -95.031 flat angles P-C4'-P energy: -61.457 tors. eta vs tors. theta energy: -137.891 Dist. restrs. and SS energy: 56.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1406.742417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.742417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.865011 (E_RNA) where: Base-Base interactions energy: -1021.558 where: short stacking energy: -401.297 Base-Backbone interact. energy: -2.330 local terms energy: -430.976764 where: bonds (distance) C4'-P energy: -75.315 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -87.796 flat angles P-C4'-P energy: -66.396 tors. eta vs tors. theta energy: -130.027 Dist. restrs. and SS energy: 48.123 (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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1373.802016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.802016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.121947 (E_RNA) where: Base-Base interactions energy: -1008.654 where: short stacking energy: -409.638 Base-Backbone interact. energy: -1.667 local terms energy: -410.800382 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -74.363 flat angles C4'-P-C4' energy: -88.191 flat angles P-C4'-P energy: -61.420 tors. eta vs tors. theta energy: -125.781 Dist. restrs. and SS energy: 47.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1325.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.848996 (E_RNA) where: Base-Base interactions energy: -980.807 where: short stacking energy: -400.636 Base-Backbone interact. energy: 1.076 local terms energy: -394.118294 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -65.423 tors. eta vs tors. theta energy: -130.075 Dist. restrs. and SS energy: 48.257 (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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1317.143699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.143699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.927966 (E_RNA) where: Base-Base interactions energy: -963.529 where: short stacking energy: -381.714 Base-Backbone interact. energy: -0.915 local terms energy: -402.484258 where: bonds (distance) C4'-P energy: -76.142 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -86.887 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -123.377 Dist. restrs. and SS energy: 49.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1277.735830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.735830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.941676 (E_RNA) where: Base-Base interactions energy: -929.054 where: short stacking energy: -379.860 Base-Backbone interact. energy: -1.178 local terms energy: -389.709719 where: bonds (distance) C4'-P energy: -70.834 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -90.444 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -114.959 Dist. restrs. and SS energy: 42.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1228.658292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.658292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.602631 (E_RNA) where: Base-Base interactions energy: -919.677 where: short stacking energy: -364.581 Base-Backbone interact. energy: -0.867 local terms energy: -357.058139 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -78.731 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 48.944 (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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1142.527277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.527277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.104255 (E_RNA) where: Base-Base interactions energy: -840.230 where: short stacking energy: -335.179 Base-Backbone interact. energy: -0.893 local terms energy: -340.981015 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -80.845 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -109.164 Dist. restrs. and SS energy: 39.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1089.291265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.291265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.352921 (E_RNA) where: Base-Base interactions energy: -762.714 where: short stacking energy: -314.524 Base-Backbone interact. energy: 0.711 local terms energy: -357.348991 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -57.197 tors. eta vs tors. theta energy: -102.402 Dist. restrs. and SS energy: 30.062 (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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -954.202803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.202803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.757058 (E_RNA) where: Base-Base interactions energy: -698.166 where: short stacking energy: -280.296 Base-Backbone interact. energy: -0.603 local terms energy: -296.987283 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -76.108 Dist. restrs. and SS energy: 41.554 (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: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1436.847593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.847593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.642909 (E_RNA) where: Base-Base interactions energy: -1046.745 where: short stacking energy: -422.019 Base-Backbone interact. energy: -1.517 local terms energy: -436.380969 where: bonds (distance) C4'-P energy: -74.256 bonds (distance) P-C4' energy: -75.987 flat angles C4'-P-C4' energy: -89.112 flat angles P-C4'-P energy: -61.643 tors. eta vs tors. theta energy: -135.383 Dist. restrs. and SS energy: 47.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1419.562361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.562361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.674903 (E_RNA) where: Base-Base interactions energy: -1039.511 where: short stacking energy: -413.587 Base-Backbone interact. energy: -0.008 local terms energy: -429.155737 where: bonds (distance) C4'-P energy: -80.403 bonds (distance) P-C4' energy: -77.590 flat angles C4'-P-C4' energy: -83.883 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -129.375 Dist. restrs. and SS energy: 49.113 (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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1377.576258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.576258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.041420 (E_RNA) where: Base-Base interactions energy: -1003.186 where: short stacking energy: -414.338 Base-Backbone interact. energy: -2.123 local terms energy: -428.731589 where: bonds (distance) C4'-P energy: -75.143 bonds (distance) P-C4' energy: -80.737 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -61.979 tors. eta vs tors. theta energy: -126.868 Dist. restrs. and SS energy: 56.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1309.628891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.628891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.799918 (E_RNA) where: Base-Base interactions energy: -955.732 where: short stacking energy: -388.017 Base-Backbone interact. energy: -1.218 local terms energy: -400.849870 where: bonds (distance) C4'-P energy: -69.133 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -81.081 flat angles P-C4'-P energy: -56.364 tors. eta vs tors. theta energy: -120.654 Dist. restrs. and SS energy: 48.171 (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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1306.222403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.222403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.573771 (E_RNA) where: Base-Base interactions energy: -959.425 where: short stacking energy: -404.119 Base-Backbone interact. energy: -1.596 local terms energy: -390.552410 where: bonds (distance) C4'-P energy: -67.108 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -84.095 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -124.420 Dist. restrs. and SS energy: 45.351 (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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1282.124297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.357329 (E_RNA) where: Base-Base interactions energy: -940.157 where: short stacking energy: -382.363 Base-Backbone interact. energy: -0.962 local terms energy: -384.238028 where: bonds (distance) C4'-P energy: -67.422 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -86.356 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -118.059 Dist. restrs. and SS energy: 43.233 (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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1235.191249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.191249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.315199 (E_RNA) where: Base-Base interactions energy: -915.726 where: short stacking energy: -377.224 Base-Backbone interact. energy: -1.927 local terms energy: -369.662164 where: bonds (distance) C4'-P energy: -68.271 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -80.868 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -117.343 Dist. restrs. and SS energy: 52.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1153.242232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.242232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.494311 (E_RNA) where: Base-Base interactions energy: -812.199 where: short stacking energy: -353.212 Base-Backbone interact. energy: -0.635 local terms energy: -364.660412 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -73.463 flat angles C4'-P-C4' energy: -75.276 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -115.507 Dist. restrs. and SS energy: 24.252 (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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1140.092612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.092612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.954632 (E_RNA) where: Base-Base interactions energy: -826.966 where: short stacking energy: -348.066 Base-Backbone interact. energy: -1.681 local terms energy: -352.307471 where: bonds (distance) C4'-P energy: -63.289 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -112.485 Dist. restrs. and SS energy: 40.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1003.368997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.595675 (E_RNA) where: Base-Base interactions energy: -702.080 where: short stacking energy: -292.198 Base-Backbone interact. energy: -2.388 local terms energy: -326.127939 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -83.515 Dist. restrs. and SS energy: 27.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1426.998030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.998030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.333842 (E_RNA) where: Base-Base interactions energy: -1049.964 where: short stacking energy: -428.088 Base-Backbone interact. energy: -1.068 local terms energy: -427.302346 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -84.466 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -129.242 Dist. restrs. and SS energy: 51.336 (S_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: 456 Temperature: 0.950000 Total energy: -1416.288717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.288717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.974252 (E_RNA) where: Base-Base interactions energy: -1025.668 where: short stacking energy: -418.940 Base-Backbone interact. energy: -2.830 local terms energy: -435.475878 where: bonds (distance) C4'-P energy: -87.499 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -88.197 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -128.701 Dist. restrs. and SS energy: 47.686 (S_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: 456 Temperature: 1.000000 Total energy: -1375.935686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.935686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.019375 (E_RNA) where: Base-Base interactions energy: -1012.933 where: short stacking energy: -400.633 Base-Backbone interact. energy: -2.327 local terms energy: -414.758885 where: bonds (distance) C4'-P energy: -71.438 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -89.599 flat angles P-C4'-P energy: -55.091 tors. eta vs tors. theta energy: -123.610 Dist. restrs. and SS energy: 54.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1337.731027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.731027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.732496 (E_RNA) where: Base-Base interactions energy: -959.106 where: short stacking energy: -417.278 Base-Backbone interact. energy: -1.752 local terms energy: -421.875031 where: bonds (distance) C4'-P energy: -74.145 bonds (distance) P-C4' energy: -73.092 flat angles C4'-P-C4' energy: -82.201 flat angles P-C4'-P energy: -65.995 tors. eta vs tors. theta energy: -126.442 Dist. restrs. and SS energy: 45.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1272.262959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.269675 (E_RNA) where: Base-Base interactions energy: -948.518 where: short stacking energy: -408.115 Base-Backbone interact. energy: -4.003 local terms energy: -370.747864 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -76.201 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -111.058 Dist. restrs. and SS energy: 51.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1243.099632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.099632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.337882 (E_RNA) where: Base-Base interactions energy: -925.939 where: short stacking energy: -371.893 Base-Backbone interact. energy: -1.015 local terms energy: -359.383206 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -75.567 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -109.729 Dist. restrs. and SS energy: 43.238 (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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1234.369099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.280410 (E_RNA) where: Base-Base interactions energy: -914.264 where: short stacking energy: -379.099 Base-Backbone interact. energy: 2.275 local terms energy: -370.290685 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -112.423 Dist. restrs. and SS energy: 47.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1123.745075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.745075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.522112 (E_RNA) where: Base-Base interactions energy: -809.697 where: short stacking energy: -340.902 Base-Backbone interact. energy: 0.740 local terms energy: -347.565166 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -106.837 Dist. restrs. and SS energy: 32.777 (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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1090.619840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.619840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.115902 (E_RNA) where: Base-Base interactions energy: -793.480 where: short stacking energy: -326.181 Base-Backbone interact. energy: -0.618 local terms energy: -333.017795 where: bonds (distance) C4'-P energy: -65.597 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -96.245 Dist. restrs. and SS energy: 36.496 (S_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: 456 Temperature: 1.350000 Total energy: -1011.999322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.999322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.097012 (E_RNA) where: Base-Base interactions energy: -732.388 where: short stacking energy: -303.045 Base-Backbone interact. energy: 5.019 local terms energy: -322.727344 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -89.159 Dist. restrs. and SS energy: 38.098 (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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1433.221523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.221523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.759583 (E_RNA) where: Base-Base interactions energy: -1037.305 where: short stacking energy: -431.517 Base-Backbone interact. energy: -1.267 local terms energy: -448.187273 where: bonds (distance) C4'-P energy: -82.818 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -91.830 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: -136.552 Dist. restrs. and SS energy: 53.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1397.439439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.439439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.743135 (E_RNA) where: Base-Base interactions energy: -1024.149 where: short stacking energy: -417.250 Base-Backbone interact. energy: -2.913 local terms energy: -425.680780 where: bonds (distance) C4'-P energy: -77.159 bonds (distance) P-C4' energy: -79.303 flat angles C4'-P-C4' energy: -87.858 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -130.023 Dist. restrs. and SS energy: 55.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1371.851864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.851864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.710697 (E_RNA) where: Base-Base interactions energy: -996.224 where: short stacking energy: -410.869 Base-Backbone interact. energy: -0.295 local terms energy: -427.192036 where: bonds (distance) C4'-P energy: -68.830 bonds (distance) P-C4' energy: -80.056 flat angles C4'-P-C4' energy: -90.326 flat angles P-C4'-P energy: -61.728 tors. eta vs tors. theta energy: -126.253 Dist. restrs. and SS energy: 51.859 (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: 457 Temperature: 1.050000 Total energy: -1340.717402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.717402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.441475 (E_RNA) where: Base-Base interactions energy: -988.649 where: short stacking energy: -414.304 Base-Backbone interact. energy: 0.894 local terms energy: -395.685550 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -82.891 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -126.524 Dist. restrs. and SS energy: 42.724 (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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1301.017302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.017302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.021616 (E_RNA) where: Base-Base interactions energy: -940.515 where: short stacking energy: -377.117 Base-Backbone interact. energy: -1.300 local terms energy: -407.206558 where: bonds (distance) C4'-P energy: -72.874 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -77.515 flat angles P-C4'-P energy: -66.024 tors. eta vs tors. theta energy: -119.976 Dist. restrs. and SS energy: 48.004 (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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1287.772342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.772342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.740126 (E_RNA) where: Base-Base interactions energy: -943.641 where: short stacking energy: -377.474 Base-Backbone interact. energy: -2.635 local terms energy: -390.463601 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -86.928 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -117.287 Dist. restrs. and SS energy: 48.968 (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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1212.808827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.808827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.336168 (E_RNA) where: Base-Base interactions energy: -894.418 where: short stacking energy: -374.906 Base-Backbone interact. energy: 1.109 local terms energy: -361.027415 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -83.049 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -110.647 Dist. restrs. and SS energy: 41.527 (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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1107.913874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.913874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.384149 (E_RNA) where: Base-Base interactions energy: -815.870 where: short stacking energy: -320.425 Base-Backbone interact. energy: -1.764 local terms energy: -330.750125 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -58.997 tors. eta vs tors. theta energy: -85.853 Dist. restrs. and SS energy: 40.470 (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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1084.486023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.486023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.585083 (E_RNA) where: Base-Base interactions energy: -783.894 where: short stacking energy: -306.460 Base-Backbone interact. energy: -0.756 local terms energy: -323.935442 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -62.999 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -93.380 Dist. restrs. and SS energy: 24.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1061.814207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.814207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.450584 (E_RNA) where: Base-Base interactions energy: -775.846 where: short stacking energy: -325.721 Base-Backbone interact. energy: -1.365 local terms energy: -325.240312 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -69.148 flat angles C4'-P-C4' energy: -71.713 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -90.592 Dist. restrs. and SS energy: 40.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1436.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.158805 (E_RNA) where: Base-Base interactions energy: -1041.033 where: short stacking energy: -423.049 Base-Backbone interact. energy: -0.929 local terms energy: -447.197201 where: bonds (distance) C4'-P energy: -71.585 bonds (distance) P-C4' energy: -82.568 flat angles C4'-P-C4' energy: -84.492 flat angles P-C4'-P energy: -70.342 tors. eta vs tors. theta energy: -138.210 Dist. restrs. and SS energy: 52.497 (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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1430.980792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.980792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.186439 (E_RNA) where: Base-Base interactions energy: -1043.453 where: short stacking energy: -411.801 Base-Backbone interact. energy: -1.544 local terms energy: -436.189387 where: bonds (distance) C4'-P energy: -82.816 bonds (distance) P-C4' energy: -77.586 flat angles C4'-P-C4' energy: -89.066 flat angles P-C4'-P energy: -60.106 tors. eta vs tors. theta energy: -126.617 Dist. restrs. and SS energy: 50.206 (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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1370.222731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.222731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.645749 (E_RNA) where: Base-Base interactions energy: -1016.412 where: short stacking energy: -411.845 Base-Backbone interact. energy: -1.880 local terms energy: -400.353397 where: bonds (distance) C4'-P energy: -71.381 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -61.932 tors. eta vs tors. theta energy: -124.834 Dist. restrs. and SS energy: 48.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1330.307198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.307198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.878447 (E_RNA) where: Base-Base interactions energy: -977.705 where: short stacking energy: -399.958 Base-Backbone interact. energy: 0.825 local terms energy: -402.998151 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -80.995 flat angles C4'-P-C4' energy: -75.026 flat angles P-C4'-P energy: -62.796 tors. eta vs tors. theta energy: -120.523 Dist. restrs. and SS energy: 49.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1319.387479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.387479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.649821 (E_RNA) where: Base-Base interactions energy: -956.974 where: short stacking energy: -377.698 Base-Backbone interact. energy: 0.589 local terms energy: -411.265014 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -77.124 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -117.127 Dist. restrs. and SS energy: 48.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1263.206120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.206120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.744532 (E_RNA) where: Base-Base interactions energy: -932.976 where: short stacking energy: -387.802 Base-Backbone interact. energy: -2.372 local terms energy: -375.396850 where: bonds (distance) C4'-P energy: -63.580 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -62.336 tors. eta vs tors. theta energy: -115.873 Dist. restrs. and SS energy: 47.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1225.685942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.685942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.230571 (E_RNA) where: Base-Base interactions energy: -897.673 where: short stacking energy: -357.071 Base-Backbone interact. energy: -2.121 local terms energy: -365.436031 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -112.851 Dist. restrs. and SS energy: 39.545 (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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1088.075778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.075778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.223858 (E_RNA) where: Base-Base interactions energy: -811.043 where: short stacking energy: -344.753 Base-Backbone interact. energy: 1.337 local terms energy: -321.517449 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: 43.148 (S_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: 458 Temperature: 1.300000 Total energy: -1096.167029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.167029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.370383 (E_RNA) where: Base-Base interactions energy: -792.854 where: short stacking energy: -313.767 Base-Backbone interact. energy: -0.207 local terms energy: -349.308952 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -78.707 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -102.908 Dist. restrs. and SS energy: 46.203 (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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1092.189940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.189940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.479599 (E_RNA) where: Base-Base interactions energy: -767.706 where: short stacking energy: -328.127 Base-Backbone interact. energy: -0.292 local terms energy: -357.481399 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -70.867 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 33.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1448.396922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.396922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.897048 (E_RNA) where: Base-Base interactions energy: -1048.647 where: short stacking energy: -434.403 Base-Backbone interact. energy: -3.817 local terms energy: -452.433619 where: bonds (distance) C4'-P energy: -74.736 bonds (distance) P-C4' energy: -79.075 flat angles C4'-P-C4' energy: -92.373 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -137.281 Dist. restrs. and SS energy: 56.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1401.544258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.544258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.972756 (E_RNA) where: Base-Base interactions energy: -1025.830 where: short stacking energy: -411.442 Base-Backbone interact. energy: -1.935 local terms energy: -429.208393 where: bonds (distance) C4'-P energy: -69.192 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -93.233 flat angles P-C4'-P energy: -71.033 tors. eta vs tors. theta energy: -128.587 Dist. restrs. and SS energy: 55.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1369.356950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.356950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.570089 (E_RNA) where: Base-Base interactions energy: -992.252 where: short stacking energy: -412.936 Base-Backbone interact. energy: -1.833 local terms energy: -422.484621 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -87.409 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -126.497 Dist. restrs. and SS energy: 47.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1330.554833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.554833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.435617 (E_RNA) where: Base-Base interactions energy: -979.456 where: short stacking energy: -396.022 Base-Backbone interact. energy: -6.652 local terms energy: -395.327405 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -112.898 Dist. restrs. and SS energy: 50.881 (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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1259.026027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.026027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.392208 (E_RNA) where: Base-Base interactions energy: -913.706 where: short stacking energy: -377.269 Base-Backbone interact. energy: 0.458 local terms energy: -390.144994 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -64.984 tors. eta vs tors. theta energy: -110.962 Dist. restrs. and SS energy: 44.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1255.805942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.805942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.746444 (E_RNA) where: Base-Base interactions energy: -912.473 where: short stacking energy: -388.584 Base-Backbone interact. energy: -1.420 local terms energy: -389.853700 where: bonds (distance) C4'-P energy: -69.521 bonds (distance) P-C4' energy: -68.276 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -115.224 Dist. restrs. and SS energy: 47.941 (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: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1267.721865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.721865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.765761 (E_RNA) where: Base-Base interactions energy: -923.707 where: short stacking energy: -383.613 Base-Backbone interact. energy: -0.147 local terms energy: -393.911764 where: bonds (distance) C4'-P energy: -81.234 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -122.717 Dist. restrs. and SS energy: 50.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1134.669618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.669618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.626186 (E_RNA) where: Base-Base interactions energy: -833.634 where: short stacking energy: -353.532 Base-Backbone interact. energy: -1.702 local terms energy: -352.290087 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -79.536 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -101.193 Dist. restrs. and SS energy: 52.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1094.716405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.716405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.889605 (E_RNA) where: Base-Base interactions energy: -800.676 where: short stacking energy: -315.409 Base-Backbone interact. energy: -2.047 local terms energy: -337.166567 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -96.403 Dist. restrs. and SS energy: 45.173 (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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1048.972378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.972378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.395217 (E_RNA) where: Base-Base interactions energy: -738.692 where: short stacking energy: -305.653 Base-Backbone interact. energy: -2.099 local terms energy: -340.604658 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -105.246 Dist. restrs. and SS energy: 32.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1421.978588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.978588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.247797 (E_RNA) where: Base-Base interactions energy: -1040.626 where: short stacking energy: -410.009 Base-Backbone interact. energy: -4.126 local terms energy: -427.495876 where: bonds (distance) C4'-P energy: -75.481 bonds (distance) P-C4' energy: -78.605 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -61.199 tors. eta vs tors. theta energy: -125.363 Dist. restrs. and SS energy: 50.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1417.364096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.364096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.437348 (E_RNA) where: Base-Base interactions energy: -1029.123 where: short stacking energy: -419.411 Base-Backbone interact. energy: -1.463 local terms energy: -438.850808 where: bonds (distance) C4'-P energy: -69.910 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -89.949 flat angles P-C4'-P energy: -67.676 tors. eta vs tors. theta energy: -136.264 Dist. restrs. and SS energy: 52.073 (S_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: 460 Temperature: 1.000000 Total energy: -1355.993016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.993016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.957169 (E_RNA) where: Base-Base interactions energy: -989.579 where: short stacking energy: -397.207 Base-Backbone interact. energy: -3.214 local terms energy: -418.163672 where: bonds (distance) C4'-P energy: -82.366 bonds (distance) P-C4' energy: -74.951 flat angles C4'-P-C4' energy: -86.552 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -123.284 Dist. restrs. and SS energy: 54.964 (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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1342.016755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.314867 (E_RNA) where: Base-Base interactions energy: -979.559 where: short stacking energy: -407.614 Base-Backbone interact. energy: 1.507 local terms energy: -409.263183 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -75.415 flat angles C4'-P-C4' energy: -82.716 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -121.124 Dist. restrs. and SS energy: 45.298 (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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1303.654398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.654398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.156193 (E_RNA) where: Base-Base interactions energy: -950.405 where: short stacking energy: -393.479 Base-Backbone interact. energy: 0.248 local terms energy: -400.999130 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -81.155 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -125.582 Dist. restrs. and SS energy: 47.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1259.719469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.719469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.882636 (E_RNA) where: Base-Base interactions energy: -931.319 where: short stacking energy: -388.684 Base-Backbone interact. energy: 1.673 local terms energy: -377.236800 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -85.337 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -115.827 Dist. restrs. and SS energy: 47.163 (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: 460 Temperature: 1.200000 Total energy: -1231.926628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.926628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.054661 (E_RNA) where: Base-Base interactions energy: -905.226 where: short stacking energy: -358.922 Base-Backbone interact. energy: -1.250 local terms energy: -372.578244 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -119.993 Dist. restrs. and SS energy: 47.128 (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: 460 Temperature: 1.250000 Total energy: -1125.548804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.548804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.972828 (E_RNA) where: Base-Base interactions energy: -809.984 where: short stacking energy: -348.114 Base-Backbone interact. energy: 4.329 local terms energy: -358.317971 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -79.290 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -99.916 Dist. restrs. and SS energy: 38.424 (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: 460 Temperature: 1.300000 Total energy: -1086.086856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.086856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.702447 (E_RNA) where: Base-Base interactions energy: -788.111 where: short stacking energy: -335.150 Base-Backbone interact. energy: -0.173 local terms energy: -333.417772 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -108.015 Dist. restrs. and SS energy: 35.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1042.601947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.601947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.048911 (E_RNA) where: Base-Base interactions energy: -797.195 where: short stacking energy: -340.125 Base-Backbone interact. energy: 0.031 local terms energy: -299.884587 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -93.378 Dist. restrs. and SS energy: 54.447 (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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1444.031484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.031484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.478666 (E_RNA) where: Base-Base interactions energy: -1049.795 where: short stacking energy: -429.079 Base-Backbone interact. energy: -4.119 local terms energy: -440.564552 where: bonds (distance) C4'-P energy: -79.873 bonds (distance) P-C4' energy: -82.077 flat angles C4'-P-C4' energy: -87.419 flat angles P-C4'-P energy: -63.398 tors. eta vs tors. theta energy: -127.797 Dist. restrs. and SS energy: 50.447 (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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1409.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.826745 (E_RNA) where: Base-Base interactions energy: -1014.326 where: short stacking energy: -418.266 Base-Backbone interact. energy: -1.425 local terms energy: -439.076115 where: bonds (distance) C4'-P energy: -81.070 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -64.595 tors. eta vs tors. theta energy: -130.269 Dist. restrs. and SS energy: 45.572 (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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1380.583880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.583880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.463015 (E_RNA) where: Base-Base interactions energy: -997.726 where: short stacking energy: -427.406 Base-Backbone interact. energy: -0.921 local terms energy: -432.815713 where: bonds (distance) C4'-P energy: -77.645 bonds (distance) P-C4' energy: -86.482 flat angles C4'-P-C4' energy: -79.511 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -126.284 Dist. restrs. and SS energy: 50.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1325.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.228749 (E_RNA) where: Base-Base interactions energy: -956.044 where: short stacking energy: -389.488 Base-Backbone interact. energy: 0.175 local terms energy: -416.359970 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -79.773 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -119.729 Dist. restrs. and SS energy: 46.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1300.382850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.382850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.786099 (E_RNA) where: Base-Base interactions energy: -942.847 where: short stacking energy: -392.385 Base-Backbone interact. energy: -3.508 local terms energy: -405.431744 where: bonds (distance) C4'-P energy: -77.583 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -88.697 flat angles P-C4'-P energy: -51.571 tors. eta vs tors. theta energy: -117.331 Dist. restrs. and SS energy: 51.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1266.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.499779 (E_RNA) where: Base-Base interactions energy: -926.922 where: short stacking energy: -371.148 Base-Backbone interact. energy: -1.763 local terms energy: -379.814632 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -68.881 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -121.128 Dist. restrs. and SS energy: 42.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1262.264299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.264299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.962871 (E_RNA) where: Base-Base interactions energy: -926.768 where: short stacking energy: -389.384 Base-Backbone interact. energy: -1.878 local terms energy: -380.316467 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -124.954 Dist. restrs. and SS energy: 46.699 (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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1150.501818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.501818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.021840 (E_RNA) where: Base-Base interactions energy: -844.544 where: short stacking energy: -335.159 Base-Backbone interact. energy: -1.352 local terms energy: -345.125964 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -79.124 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: 40.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1064.073598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.073598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.408555 (E_RNA) where: Base-Base interactions energy: -772.150 where: short stacking energy: -344.395 Base-Backbone interact. energy: -0.576 local terms energy: -324.682712 where: bonds (distance) C4'-P energy: -65.892 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -100.687 Dist. restrs. and SS energy: 33.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1047.944351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.944351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.207894 (E_RNA) where: Base-Base interactions energy: -783.540 where: short stacking energy: -321.989 Base-Backbone interact. energy: 2.438 local terms energy: -311.105094 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -97.167 Dist. restrs. and SS energy: 44.264 (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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1433.531621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.531621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.968596 (E_RNA) where: Base-Base interactions energy: -1032.657 where: short stacking energy: -423.286 Base-Backbone interact. energy: 0.697 local terms energy: -449.008638 where: bonds (distance) C4'-P energy: -78.071 bonds (distance) P-C4' energy: -76.314 flat angles C4'-P-C4' energy: -89.746 flat angles P-C4'-P energy: -71.152 tors. eta vs tors. theta energy: -133.726 Dist. restrs. and SS energy: 47.437 (S_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: 462 Temperature: 0.950000 Total energy: -1405.335786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.335786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.989999 (E_RNA) where: Base-Base interactions energy: -1038.041 where: short stacking energy: -408.550 Base-Backbone interact. energy: -4.133 local terms energy: -419.815500 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -79.578 flat angles C4'-P-C4' energy: -90.619 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -127.729 Dist. restrs. and SS energy: 56.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1373.464058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.464058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.227837 (E_RNA) where: Base-Base interactions energy: -1006.914 where: short stacking energy: -404.998 Base-Backbone interact. energy: -1.952 local terms energy: -423.361506 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -83.129 flat angles C4'-P-C4' energy: -85.033 flat angles P-C4'-P energy: -59.770 tors. eta vs tors. theta energy: -125.815 Dist. restrs. and SS energy: 58.764 (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: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1324.180850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.180850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.510187 (E_RNA) where: Base-Base interactions energy: -953.141 where: short stacking energy: -393.145 Base-Backbone interact. energy: -1.529 local terms energy: -415.840240 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -64.804 tors. eta vs tors. theta energy: -128.762 Dist. restrs. and SS energy: 46.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1290.323701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.323701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.242824 (E_RNA) where: Base-Base interactions energy: -931.373 where: short stacking energy: -379.070 Base-Backbone interact. energy: -2.280 local terms energy: -405.589977 where: bonds (distance) C4'-P energy: -70.850 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -90.119 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -123.206 Dist. restrs. and SS energy: 48.919 (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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1234.891625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.891625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.042875 (E_RNA) where: Base-Base interactions energy: -894.947 where: short stacking energy: -360.341 Base-Backbone interact. energy: -0.916 local terms energy: -382.179706 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -81.276 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -117.311 Dist. restrs. and SS energy: 43.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1233.411336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.411336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.871231 (E_RNA) where: Base-Base interactions energy: -922.506 where: short stacking energy: -384.816 Base-Backbone interact. energy: -1.416 local terms energy: -358.948593 where: bonds (distance) C4'-P energy: -64.628 bonds (distance) P-C4' energy: -73.468 flat angles C4'-P-C4' energy: -76.592 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -110.016 Dist. restrs. and SS energy: 49.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1183.955525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.955525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.127360 (E_RNA) where: Base-Base interactions energy: -859.681 where: short stacking energy: -363.357 Base-Backbone interact. energy: -1.066 local terms energy: -358.380510 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -74.926 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -113.128 Dist. restrs. and SS energy: 35.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1119.276228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.276228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.497183 (E_RNA) where: Base-Base interactions energy: -801.242 where: short stacking energy: -342.447 Base-Backbone interact. energy: 0.905 local terms energy: -353.160065 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -99.082 Dist. restrs. and SS energy: 34.221 (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: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1045.012662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.012662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.647631 (E_RNA) where: Base-Base interactions energy: -778.776 where: short stacking energy: -317.053 Base-Backbone interact. energy: -1.343 local terms energy: -311.529087 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -88.248 Dist. restrs. and SS energy: 46.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1425.593722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.593722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.447195 (E_RNA) where: Base-Base interactions energy: -1038.680 where: short stacking energy: -433.520 Base-Backbone interact. energy: -1.631 local terms energy: -432.136173 where: bonds (distance) C4'-P energy: -78.817 bonds (distance) P-C4' energy: -82.323 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -133.962 Dist. restrs. and SS energy: 46.853 (S_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: 463 Temperature: 0.950000 Total energy: -1398.149020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.149020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.073540 (E_RNA) where: Base-Base interactions energy: -1050.479 where: short stacking energy: -413.179 Base-Backbone interact. energy: 1.329 local terms energy: -401.923250 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -63.858 flat angles C4'-P-C4' energy: -92.050 flat angles P-C4'-P energy: -54.908 tors. eta vs tors. theta energy: -129.562 Dist. restrs. and SS energy: 52.925 (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: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1366.039453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.039453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.733977 (E_RNA) where: Base-Base interactions energy: -986.941 where: short stacking energy: -396.549 Base-Backbone interact. energy: -2.376 local terms energy: -424.416616 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -73.816 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -63.204 tors. eta vs tors. theta energy: -133.079 Dist. restrs. and SS energy: 47.695 (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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1316.323229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.323229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.371677 (E_RNA) where: Base-Base interactions energy: -954.946 where: short stacking energy: -402.978 Base-Backbone interact. energy: -0.012 local terms energy: -398.412829 where: bonds (distance) C4'-P energy: -76.994 bonds (distance) P-C4' energy: -71.710 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -118.165 Dist. restrs. and SS energy: 37.048 (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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1264.000487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.000487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.083907 (E_RNA) where: Base-Base interactions energy: -941.755 where: short stacking energy: -387.851 Base-Backbone interact. energy: -1.213 local terms energy: -369.115812 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -55.354 tors. eta vs tors. theta energy: -109.882 Dist. restrs. and SS energy: 48.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1266.729867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.729867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.201612 (E_RNA) where: Base-Base interactions energy: -897.891 where: short stacking energy: -369.705 Base-Backbone interact. energy: -1.050 local terms energy: -409.260118 where: bonds (distance) C4'-P energy: -72.929 bonds (distance) P-C4' energy: -73.016 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -124.031 Dist. restrs. and SS energy: 41.472 (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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1209.367770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.367770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.978779 (E_RNA) where: Base-Base interactions energy: -904.900 where: short stacking energy: -362.540 Base-Backbone interact. energy: 2.104 local terms energy: -351.183589 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -119.625 Dist. restrs. and SS energy: 44.611 (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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1188.710906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.710906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.298750 (E_RNA) where: Base-Base interactions energy: -835.094 where: short stacking energy: -333.011 Base-Backbone interact. energy: -1.486 local terms energy: -386.719693 where: bonds (distance) C4'-P energy: -74.295 bonds (distance) P-C4' energy: -72.891 flat angles C4'-P-C4' energy: -80.272 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -114.453 Dist. restrs. and SS energy: 34.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1108.586227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.586227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.684834 (E_RNA) where: Base-Base interactions energy: -804.812 where: short stacking energy: -326.116 Base-Backbone interact. energy: 2.655 local terms energy: -341.528070 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -73.784 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -102.626 Dist. restrs. and SS energy: 35.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1070.393608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.393608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.445228 (E_RNA) where: Base-Base interactions energy: -785.358 where: short stacking energy: -317.695 Base-Backbone interact. energy: 3.582 local terms energy: -325.670049 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -96.023 Dist. restrs. and SS energy: 37.052 (S_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: 464 Temperature: 0.900000 Total energy: -1451.706666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.706666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.273710 (E_RNA) where: Base-Base interactions energy: -1046.501 where: short stacking energy: -422.581 Base-Backbone interact. energy: -0.355 local terms energy: -451.417791 where: bonds (distance) C4'-P energy: -80.909 bonds (distance) P-C4' energy: -73.647 flat angles C4'-P-C4' energy: -93.667 flat angles P-C4'-P energy: -70.501 tors. eta vs tors. theta energy: -132.695 Dist. restrs. and SS energy: 46.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1409.170633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.170633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.792692 (E_RNA) where: Base-Base interactions energy: -1035.475 where: short stacking energy: -428.048 Base-Backbone interact. energy: -0.941 local terms energy: -424.376687 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -90.824 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -136.081 Dist. restrs. and SS energy: 51.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1354.944258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.944258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.003342 (E_RNA) where: Base-Base interactions energy: -999.312 where: short stacking energy: -409.003 Base-Backbone interact. energy: 1.213 local terms energy: -402.904198 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -78.369 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -129.879 Dist. restrs. and SS energy: 46.059 (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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1360.771946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.771946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.089249 (E_RNA) where: Base-Base interactions energy: -1011.480 where: short stacking energy: -418.234 Base-Backbone interact. energy: -1.082 local terms energy: -402.526872 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -85.844 flat angles P-C4'-P energy: -66.159 tors. eta vs tors. theta energy: -132.665 Dist. restrs. and SS energy: 54.317 (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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1281.542821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.542821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.664917 (E_RNA) where: Base-Base interactions energy: -947.395 where: short stacking energy: -378.316 Base-Backbone interact. energy: -2.396 local terms energy: -376.874313 where: bonds (distance) C4'-P energy: -68.484 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -80.377 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -115.993 Dist. restrs. and SS energy: 45.122 (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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1282.896673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.896673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.690654 (E_RNA) where: Base-Base interactions energy: -944.926 where: short stacking energy: -389.062 Base-Backbone interact. energy: -2.116 local terms energy: -381.649075 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -80.659 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -112.866 Dist. restrs. and SS energy: 45.794 (S_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: 464 Temperature: 1.200000 Total energy: -1170.253018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.253018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.281627 (E_RNA) where: Base-Base interactions energy: -850.804 where: short stacking energy: -347.150 Base-Backbone interact. energy: -1.431 local terms energy: -356.046011 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -109.794 Dist. restrs. and SS energy: 38.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1161.905927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.905927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.347575 (E_RNA) where: Base-Base interactions energy: -867.244 where: short stacking energy: -349.079 Base-Backbone interact. energy: -0.495 local terms energy: -338.608373 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -116.742 Dist. restrs. and SS energy: 44.442 (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: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1084.632105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.632105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.575127 (E_RNA) where: Base-Base interactions energy: -811.314 where: short stacking energy: -331.270 Base-Backbone interact. energy: -1.541 local terms energy: -311.720100 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 39.943 (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: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1046.417899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.417899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.941863 (E_RNA) where: Base-Base interactions energy: -761.145 where: short stacking energy: -325.482 Base-Backbone interact. energy: 0.331 local terms energy: -317.127935 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -105.052 Dist. restrs. and SS energy: 31.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1424.276510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.276510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.025116 (E_RNA) where: Base-Base interactions energy: -1031.381 where: short stacking energy: -431.808 Base-Backbone interact. energy: -0.941 local terms energy: -444.703145 where: bonds (distance) C4'-P energy: -79.602 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -95.153 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -133.774 Dist. restrs. and SS energy: 52.749 (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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1409.663310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.663310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.937280 (E_RNA) where: Base-Base interactions energy: -1034.713 where: short stacking energy: -426.719 Base-Backbone interact. energy: -2.831 local terms energy: -426.393046 where: bonds (distance) C4'-P energy: -83.978 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -95.183 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -131.209 Dist. restrs. and SS energy: 54.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1369.531566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.531566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.373325 (E_RNA) where: Base-Base interactions energy: -1010.023 where: short stacking energy: -417.085 Base-Backbone interact. energy: -4.070 local terms energy: -403.281099 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -84.668 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -133.772 Dist. restrs. and SS energy: 47.842 (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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1354.967019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.967019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.363741 (E_RNA) where: Base-Base interactions energy: -999.347 where: short stacking energy: -411.160 Base-Backbone interact. energy: -2.888 local terms energy: -404.129133 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -79.184 flat angles C4'-P-C4' energy: -89.158 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -128.829 Dist. restrs. and SS energy: 51.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1280.439296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.439296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.536999 (E_RNA) where: Base-Base interactions energy: -926.033 where: short stacking energy: -374.034 Base-Backbone interact. energy: 0.996 local terms energy: -397.499460 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -73.795 flat angles P-C4'-P energy: -58.132 tors. eta vs tors. theta energy: -122.105 Dist. restrs. and SS energy: 42.098 (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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1269.516636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.516636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.983255 (E_RNA) where: Base-Base interactions energy: -936.746 where: short stacking energy: -385.850 Base-Backbone interact. energy: 0.191 local terms energy: -377.427981 where: bonds (distance) C4'-P energy: -67.872 bonds (distance) P-C4' energy: -69.005 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -112.452 Dist. restrs. and SS energy: 44.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1188.669639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.669639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.088252 (E_RNA) where: Base-Base interactions energy: -863.802 where: short stacking energy: -351.874 Base-Backbone interact. energy: -0.784 local terms energy: -362.501932 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -109.089 Dist. restrs. and SS energy: 38.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1202.571457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.571457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.671741 (E_RNA) where: Base-Base interactions energy: -878.366 where: short stacking energy: -371.471 Base-Backbone interact. energy: 2.234 local terms energy: -368.539903 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -116.832 Dist. restrs. and SS energy: 42.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1056.217090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.217090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.405259 (E_RNA) where: Base-Base interactions energy: -774.834 where: short stacking energy: -323.313 Base-Backbone interact. energy: -1.777 local terms energy: -319.795002 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -91.185 Dist. restrs. and SS energy: 40.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1073.532609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.532609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.329450 (E_RNA) where: Base-Base interactions energy: -774.422 where: short stacking energy: -332.674 Base-Backbone interact. energy: 0.111 local terms energy: -332.019290 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -99.508 Dist. restrs. and SS energy: 32.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1414.265825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.265825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.217730 (E_RNA) where: Base-Base interactions energy: -1026.869 where: short stacking energy: -427.737 Base-Backbone interact. energy: -1.175 local terms energy: -436.174219 where: bonds (distance) C4'-P energy: -79.118 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -63.818 tors. eta vs tors. theta energy: -130.922 Dist. restrs. and SS energy: 49.952 (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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1405.825281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.825281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.985259 (E_RNA) where: Base-Base interactions energy: -1022.057 where: short stacking energy: -399.923 Base-Backbone interact. energy: 0.317 local terms energy: -435.244704 where: bonds (distance) C4'-P energy: -75.111 bonds (distance) P-C4' energy: -82.751 flat angles C4'-P-C4' energy: -89.105 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -127.942 Dist. restrs. and SS energy: 51.160 (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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1390.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.890404 (E_RNA) where: Base-Base interactions energy: -1024.679 where: short stacking energy: -412.516 Base-Backbone interact. energy: -1.662 local terms energy: -411.549790 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -126.151 Dist. restrs. and SS energy: 47.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1333.458228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.458228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.375747 (E_RNA) where: Base-Base interactions energy: -967.204 where: short stacking energy: -395.387 Base-Backbone interact. energy: -1.507 local terms energy: -415.664972 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -124.072 Dist. restrs. and SS energy: 50.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1310.703328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.703328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.352700 (E_RNA) where: Base-Base interactions energy: -970.773 where: short stacking energy: -383.964 Base-Backbone interact. energy: -0.859 local terms energy: -390.721364 where: bonds (distance) C4'-P energy: -71.718 bonds (distance) P-C4' energy: -62.943 flat angles C4'-P-C4' energy: -88.571 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -118.589 Dist. restrs. and SS energy: 51.649 (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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1255.242151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.242151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.650557 (E_RNA) where: Base-Base interactions energy: -916.794 where: short stacking energy: -378.287 Base-Backbone interact. energy: -0.242 local terms energy: -383.614544 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -72.160 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -114.852 Dist. restrs. and SS energy: 45.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1217.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.753978 (E_RNA) where: Base-Base interactions energy: -902.551 where: short stacking energy: -359.367 Base-Backbone interact. energy: -0.733 local terms energy: -359.470538 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -115.156 Dist. restrs. and SS energy: 45.302 (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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1186.415073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.415073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.554446 (E_RNA) where: Base-Base interactions energy: -853.683 where: short stacking energy: -337.354 Base-Backbone interact. energy: -1.993 local terms energy: -365.877961 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -116.498 Dist. restrs. and SS energy: 35.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1075.986839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.541083 (E_RNA) where: Base-Base interactions energy: -790.233 where: short stacking energy: -303.876 Base-Backbone interact. energy: -1.426 local terms energy: -331.881931 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: 47.554 (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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1068.923885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.923885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.158988 (E_RNA) where: Base-Base interactions energy: -763.906 where: short stacking energy: -332.759 Base-Backbone interact. energy: -0.727 local terms energy: -332.525426 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -93.052 Dist. restrs. and SS energy: 28.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1417.201249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.201249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.155860 (E_RNA) where: Base-Base interactions energy: -1028.898 where: short stacking energy: -418.348 Base-Backbone interact. energy: -2.228 local terms energy: -440.029615 where: bonds (distance) C4'-P energy: -76.610 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -83.657 flat angles P-C4'-P energy: -70.352 tors. eta vs tors. theta energy: -130.410 Dist. restrs. and SS energy: 53.955 (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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1402.412132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.412132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.913398 (E_RNA) where: Base-Base interactions energy: -1042.591 where: short stacking energy: -419.109 Base-Backbone interact. energy: -0.280 local terms energy: -414.042728 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -91.558 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -127.540 Dist. restrs. and SS energy: 54.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1388.028746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.028746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.714409 (E_RNA) where: Base-Base interactions energy: -1021.943 where: short stacking energy: -412.888 Base-Backbone interact. energy: -1.508 local terms energy: -417.263496 where: bonds (distance) C4'-P energy: -72.651 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -72.221 tors. eta vs tors. theta energy: -125.816 Dist. restrs. and SS energy: 52.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1341.694167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.694167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.992559 (E_RNA) where: Base-Base interactions energy: -995.572 where: short stacking energy: -389.826 Base-Backbone interact. energy: -2.251 local terms energy: -392.169549 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -82.174 flat angles P-C4'-P energy: -67.480 tors. eta vs tors. theta energy: -125.267 Dist. restrs. and SS energy: 48.298 (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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1307.438105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.438105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.460647 (E_RNA) where: Base-Base interactions energy: -934.620 where: short stacking energy: -382.020 Base-Backbone interact. energy: -0.764 local terms energy: -417.076182 where: bonds (distance) C4'-P energy: -71.779 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -61.124 tors. eta vs tors. theta energy: -126.294 Dist. restrs. and SS energy: 45.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1253.520323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.520323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.144542 (E_RNA) where: Base-Base interactions energy: -918.619 where: short stacking energy: -387.486 Base-Backbone interact. energy: 1.664 local terms energy: -380.189724 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -73.235 flat angles C4'-P-C4' energy: -84.900 flat angles P-C4'-P energy: -52.205 tors. eta vs tors. theta energy: -110.751 Dist. restrs. and SS energy: 43.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1256.198479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.198479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.323644 (E_RNA) where: Base-Base interactions energy: -904.771 where: short stacking energy: -359.597 Base-Backbone interact. energy: -0.240 local terms energy: -394.312282 where: bonds (distance) C4'-P energy: -64.205 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -82.588 flat angles P-C4'-P energy: -64.974 tors. eta vs tors. theta energy: -117.030 Dist. restrs. and SS energy: 43.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1193.557562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.557562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.558908 (E_RNA) where: Base-Base interactions energy: -879.817 where: short stacking energy: -356.237 Base-Backbone interact. energy: -1.504 local terms energy: -347.237684 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -106.910 Dist. restrs. and SS energy: 35.001 (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: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1065.214558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.214558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.491115 (E_RNA) where: Base-Base interactions energy: -784.000 where: short stacking energy: -336.952 Base-Backbone interact. energy: -2.486 local terms energy: -327.005576 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -86.807 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: 48.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1111.693980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.693980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.186757 (E_RNA) where: Base-Base interactions energy: -792.426 where: short stacking energy: -326.416 Base-Backbone interact. energy: -0.206 local terms energy: -351.554334 where: bonds (distance) C4'-P energy: -61.606 bonds (distance) P-C4' energy: -77.190 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -101.811 Dist. restrs. and SS energy: 32.493 (S_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: 468 Temperature: 0.900000 Total energy: -1422.460226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.460226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.400839 (E_RNA) where: Base-Base interactions energy: -1036.981 where: short stacking energy: -428.285 Base-Backbone interact. energy: -1.547 local terms energy: -440.873506 where: bonds (distance) C4'-P energy: -75.600 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -91.257 flat angles P-C4'-P energy: -62.493 tors. eta vs tors. theta energy: -133.378 Dist. restrs. and SS energy: 56.941 (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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1409.020517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.020517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.287104 (E_RNA) where: Base-Base interactions energy: -1046.151 where: short stacking energy: -423.961 Base-Backbone interact. energy: -2.365 local terms energy: -419.771712 where: bonds (distance) C4'-P energy: -81.968 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -85.858 flat angles P-C4'-P energy: -55.425 tors. eta vs tors. theta energy: -132.687 Dist. restrs. and SS energy: 59.267 (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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1379.662931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.662931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.148486 (E_RNA) where: Base-Base interactions energy: -1006.782 where: short stacking energy: -411.013 Base-Backbone interact. energy: -2.526 local terms energy: -417.840514 where: bonds (distance) C4'-P energy: -71.040 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -86.286 flat angles P-C4'-P energy: -60.656 tors. eta vs tors. theta energy: -129.679 Dist. restrs. and SS energy: 47.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1313.138530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.138530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.348873 (E_RNA) where: Base-Base interactions energy: -947.925 where: short stacking energy: -388.935 Base-Backbone interact. energy: -1.346 local terms energy: -404.077518 where: bonds (distance) C4'-P energy: -71.836 bonds (distance) P-C4' energy: -69.238 flat angles C4'-P-C4' energy: -88.640 flat angles P-C4'-P energy: -60.556 tors. eta vs tors. theta energy: -113.807 Dist. restrs. and SS energy: 40.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1291.067033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.213399 (E_RNA) where: Base-Base interactions energy: -944.681 where: short stacking energy: -367.088 Base-Backbone interact. energy: -2.583 local terms energy: -389.948984 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -86.489 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -115.929 Dist. restrs. and SS energy: 46.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1254.417143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.417143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.608257 (E_RNA) where: Base-Base interactions energy: -909.198 where: short stacking energy: -376.753 Base-Backbone interact. energy: -0.522 local terms energy: -398.889028 where: bonds (distance) C4'-P energy: -77.272 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -74.678 flat angles P-C4'-P energy: -57.295 tors. eta vs tors. theta energy: -120.627 Dist. restrs. and SS energy: 54.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1231.075638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.075638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.041876 (E_RNA) where: Base-Base interactions energy: -909.782 where: short stacking energy: -365.409 Base-Backbone interact. energy: -1.110 local terms energy: -362.150353 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -69.334 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -105.764 Dist. restrs. and SS energy: 41.966 (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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1153.849826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.849826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.615327 (E_RNA) where: Base-Base interactions energy: -851.646 where: short stacking energy: -342.895 Base-Backbone interact. energy: -0.180 local terms energy: -340.789485 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -106.998 Dist. restrs. and SS energy: 38.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1109.517757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.517757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.217099 (E_RNA) where: Base-Base interactions energy: -798.680 where: short stacking energy: -326.324 Base-Backbone interact. energy: 0.981 local terms energy: -342.518147 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -98.530 Dist. restrs. and SS energy: 30.699 (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: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1065.466896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.466896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.181190 (E_RNA) where: Base-Base interactions energy: -787.975 where: short stacking energy: -312.044 Base-Backbone interact. energy: -0.785 local terms energy: -317.421428 where: bonds (distance) C4'-P energy: -68.495 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: 40.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1421.037488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.037488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.830791 (E_RNA) where: Base-Base interactions energy: -1034.050 where: short stacking energy: -423.392 Base-Backbone interact. energy: -2.565 local terms energy: -437.215899 where: bonds (distance) C4'-P energy: -80.525 bonds (distance) P-C4' energy: -83.298 flat angles C4'-P-C4' energy: -85.784 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -128.938 Dist. restrs. and SS energy: 52.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1415.418248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.418248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.417980 (E_RNA) where: Base-Base interactions energy: -1031.785 where: short stacking energy: -409.254 Base-Backbone interact. energy: -2.260 local terms energy: -433.372593 where: bonds (distance) C4'-P energy: -73.323 bonds (distance) P-C4' energy: -79.340 flat angles C4'-P-C4' energy: -88.137 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -132.777 Dist. restrs. and SS energy: 52.000 (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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1384.216234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.216234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.561099 (E_RNA) where: Base-Base interactions energy: -1015.703 where: short stacking energy: -420.942 Base-Backbone interact. energy: -1.579 local terms energy: -418.279256 where: bonds (distance) C4'-P energy: -78.045 bonds (distance) P-C4' energy: -73.573 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -60.639 tors. eta vs tors. theta energy: -122.627 Dist. restrs. and SS energy: 51.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1321.949220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.949220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.486275 (E_RNA) where: Base-Base interactions energy: -955.042 where: short stacking energy: -387.899 Base-Backbone interact. energy: 1.307 local terms energy: -407.751218 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -82.090 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -123.753 Dist. restrs. and SS energy: 39.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1284.924779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.924779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.616663 (E_RNA) where: Base-Base interactions energy: -933.410 where: short stacking energy: -356.360 Base-Backbone interact. energy: 1.791 local terms energy: -396.997555 where: bonds (distance) C4'-P energy: -70.016 bonds (distance) P-C4' energy: -65.445 flat angles C4'-P-C4' energy: -86.041 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -111.533 Dist. restrs. and SS energy: 43.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1243.196694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.196694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.493966 (E_RNA) where: Base-Base interactions energy: -903.568 where: short stacking energy: -373.597 Base-Backbone interact. energy: -2.490 local terms energy: -379.436829 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -78.192 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -121.896 Dist. restrs. and SS energy: 42.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1201.372947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.372947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.454998 (E_RNA) where: Base-Base interactions energy: -895.732 where: short stacking energy: -367.090 Base-Backbone interact. energy: -1.171 local terms energy: -355.551423 where: bonds (distance) C4'-P energy: -61.393 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -115.570 Dist. restrs. and SS energy: 51.082 (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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1125.706327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.706327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.741873 (E_RNA) where: Base-Base interactions energy: -805.170 where: short stacking energy: -318.532 Base-Backbone interact. energy: 0.286 local terms energy: -350.857780 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -68.150 flat angles C4'-P-C4' energy: -76.976 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -103.813 Dist. restrs. and SS energy: 30.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1073.290332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.290332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.823517 (E_RNA) where: Base-Base interactions energy: -777.510 where: short stacking energy: -321.468 Base-Backbone interact. energy: -1.057 local terms energy: -327.256297 where: bonds (distance) C4'-P energy: -63.156 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -102.857 Dist. restrs. and SS energy: 32.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1050.609198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.609198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.184165 (E_RNA) where: Base-Base interactions energy: -766.116 where: short stacking energy: -313.767 Base-Backbone interact. energy: 0.246 local terms energy: -332.313428 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -77.997 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: 47.575 (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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1432.140673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.140673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.651479 (E_RNA) where: Base-Base interactions energy: -1033.167 where: short stacking energy: -437.179 Base-Backbone interact. energy: -2.312 local terms energy: -448.171949 where: bonds (distance) C4'-P energy: -71.438 bonds (distance) P-C4' energy: -78.013 flat angles C4'-P-C4' energy: -93.067 flat angles P-C4'-P energy: -69.526 tors. eta vs tors. theta energy: -136.128 Dist. restrs. and SS energy: 51.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1391.901953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.901953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.018229 (E_RNA) where: Base-Base interactions energy: -1016.439 where: short stacking energy: -413.288 Base-Backbone interact. energy: -2.007 local terms energy: -428.572238 where: bonds (distance) C4'-P energy: -78.023 bonds (distance) P-C4' energy: -83.648 flat angles C4'-P-C4' energy: -82.722 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -127.945 Dist. restrs. and SS energy: 55.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1374.404408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.404408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.572033 (E_RNA) where: Base-Base interactions energy: -995.750 where: short stacking energy: -403.929 Base-Backbone interact. energy: -1.377 local terms energy: -426.444083 where: bonds (distance) C4'-P energy: -75.241 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -90.123 flat angles P-C4'-P energy: -64.588 tors. eta vs tors. theta energy: -123.449 Dist. restrs. and SS energy: 49.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1339.300746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.300746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.597833 (E_RNA) where: Base-Base interactions energy: -976.630 where: short stacking energy: -383.614 Base-Backbone interact. energy: -2.253 local terms energy: -402.713979 where: bonds (distance) C4'-P energy: -75.645 bonds (distance) P-C4' energy: -74.274 flat angles C4'-P-C4' energy: -82.972 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -114.279 Dist. restrs. and SS energy: 42.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1301.293321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.293321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.546055 (E_RNA) where: Base-Base interactions energy: -937.619 where: short stacking energy: -379.670 Base-Backbone interact. energy: 2.123 local terms energy: -409.050225 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -94.045 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -120.985 Dist. restrs. and SS energy: 43.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1279.655070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.655070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.461783 (E_RNA) where: Base-Base interactions energy: -953.665 where: short stacking energy: -376.734 Base-Backbone interact. energy: -3.220 local terms energy: -364.576652 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -116.410 Dist. restrs. and SS energy: 41.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1235.641665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.641665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.471086 (E_RNA) where: Base-Base interactions energy: -898.072 where: short stacking energy: -374.254 Base-Backbone interact. energy: 0.587 local terms energy: -384.985721 where: bonds (distance) C4'-P energy: -74.962 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -112.326 Dist. restrs. and SS energy: 46.829 (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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1157.913590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.913590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.656296 (E_RNA) where: Base-Base interactions energy: -859.147 where: short stacking energy: -351.061 Base-Backbone interact. energy: -0.333 local terms energy: -338.176821 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -80.578 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -107.576 Dist. restrs. and SS energy: 39.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1066.974574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.974574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.278388 (E_RNA) where: Base-Base interactions energy: -769.869 where: short stacking energy: -307.812 Base-Backbone interact. energy: 2.069 local terms energy: -338.478105 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 39.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1033.543962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.543962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.060674 (E_RNA) where: Base-Base interactions energy: -722.597 where: short stacking energy: -290.337 Base-Backbone interact. energy: -0.502 local terms energy: -343.961823 where: bonds (distance) C4'-P energy: -76.326 bonds (distance) P-C4' energy: -66.371 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -92.288 Dist. restrs. and SS energy: 33.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1443.459226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.459226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.905346 (E_RNA) where: Base-Base interactions energy: -1062.316 where: short stacking energy: -433.815 Base-Backbone interact. energy: -0.079 local terms energy: -433.510830 where: bonds (distance) C4'-P energy: -79.855 bonds (distance) P-C4' energy: -85.132 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -133.845 Dist. restrs. and SS energy: 52.446 (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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1403.400593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.400593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.687413 (E_RNA) where: Base-Base interactions energy: -1011.958 where: short stacking energy: -428.442 Base-Backbone interact. energy: 0.069 local terms energy: -442.798377 where: bonds (distance) C4'-P energy: -71.453 bonds (distance) P-C4' energy: -84.037 flat angles C4'-P-C4' energy: -89.557 flat angles P-C4'-P energy: -67.594 tors. eta vs tors. theta energy: -130.158 Dist. restrs. and SS energy: 51.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1367.775824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.775824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.191300 (E_RNA) where: Base-Base interactions energy: -986.468 where: short stacking energy: -389.368 Base-Backbone interact. energy: -1.656 local terms energy: -433.067443 where: bonds (distance) C4'-P energy: -75.675 bonds (distance) P-C4' energy: -80.366 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -66.384 tors. eta vs tors. theta energy: -135.397 Dist. restrs. and SS energy: 53.415 (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: 471 Temperature: 1.050000 Total energy: -1346.131830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.131830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.672764 (E_RNA) where: Base-Base interactions energy: -982.235 where: short stacking energy: -392.529 Base-Backbone interact. energy: -0.559 local terms energy: -409.878813 where: bonds (distance) C4'-P energy: -77.319 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -77.300 flat angles P-C4'-P energy: -61.734 tors. eta vs tors. theta energy: -124.741 Dist. restrs. and SS energy: 46.541 (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: 471 Temperature: 1.100000 Total energy: -1302.362014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.362014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.175909 (E_RNA) where: Base-Base interactions energy: -959.983 where: short stacking energy: -378.514 Base-Backbone interact. energy: -1.651 local terms energy: -394.542223 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -78.028 flat angles C4'-P-C4' energy: -86.048 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -122.205 Dist. restrs. and SS energy: 53.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1261.279332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.279332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.833341 (E_RNA) where: Base-Base interactions energy: -909.355 where: short stacking energy: -389.933 Base-Backbone interact. energy: -1.073 local terms energy: -398.406246 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -120.885 Dist. restrs. and SS energy: 47.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1232.533740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.533740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.538192 (E_RNA) where: Base-Base interactions energy: -887.857 where: short stacking energy: -365.837 Base-Backbone interact. energy: -3.643 local terms energy: -375.038572 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -116.141 Dist. restrs. and SS energy: 34.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1172.453944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.453944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.045332 (E_RNA) where: Base-Base interactions energy: -875.619 where: short stacking energy: -370.007 Base-Backbone interact. energy: -0.519 local terms energy: -329.906716 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -112.698 Dist. restrs. and SS energy: 33.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1108.953270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.953270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.964017 (E_RNA) where: Base-Base interactions energy: -818.093 where: short stacking energy: -323.387 Base-Backbone interact. energy: 0.064 local terms energy: -330.934613 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -99.798 Dist. restrs. and SS energy: 40.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -999.910336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.910336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.924952 (E_RNA) where: Base-Base interactions energy: -744.407 where: short stacking energy: -290.274 Base-Backbone interact. energy: -0.156 local terms energy: -289.362689 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -95.514 Dist. restrs. and SS energy: 34.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1437.840914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.840914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.267024 (E_RNA) where: Base-Base interactions energy: -1050.335 where: short stacking energy: -437.338 Base-Backbone interact. energy: -1.266 local terms energy: -435.665893 where: bonds (distance) C4'-P energy: -75.028 bonds (distance) P-C4' energy: -73.677 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -67.638 tors. eta vs tors. theta energy: -131.408 Dist. restrs. and SS energy: 49.426 (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: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1422.128840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.128840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.945545 (E_RNA) where: Base-Base interactions energy: -1027.358 where: short stacking energy: -413.321 Base-Backbone interact. energy: -2.728 local terms energy: -443.859480 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -84.441 flat angles C4'-P-C4' energy: -93.348 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -132.662 Dist. restrs. and SS energy: 51.817 (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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1367.539812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.539812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.519660 (E_RNA) where: Base-Base interactions energy: -987.542 where: short stacking energy: -397.098 Base-Backbone interact. energy: -0.606 local terms energy: -426.371451 where: bonds (distance) C4'-P energy: -72.086 bonds (distance) P-C4' energy: -76.071 flat angles C4'-P-C4' energy: -92.139 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -129.456 Dist. restrs. and SS energy: 46.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1348.806974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.806974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.040481 (E_RNA) where: Base-Base interactions energy: -985.559 where: short stacking energy: -407.318 Base-Backbone interact. energy: -2.991 local terms energy: -409.490020 where: bonds (distance) C4'-P energy: -65.776 bonds (distance) P-C4' energy: -80.495 flat angles C4'-P-C4' energy: -84.225 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -123.382 Dist. restrs. and SS energy: 49.234 (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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1305.760144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.760144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.049440 (E_RNA) where: Base-Base interactions energy: -974.518 where: short stacking energy: -388.839 Base-Backbone interact. energy: -1.359 local terms energy: -381.172174 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -120.729 Dist. restrs. and SS energy: 51.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1272.017600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.017600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.054867 (E_RNA) where: Base-Base interactions energy: -908.763 where: short stacking energy: -381.449 Base-Backbone interact. energy: -0.747 local terms energy: -407.544997 where: bonds (distance) C4'-P energy: -71.801 bonds (distance) P-C4' energy: -89.343 flat angles C4'-P-C4' energy: -84.095 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -119.065 Dist. restrs. and SS energy: 45.037 (S_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: 472 Temperature: 1.200000 Total energy: -1199.715430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.715430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.469073 (E_RNA) where: Base-Base interactions energy: -866.690 where: short stacking energy: -374.186 Base-Backbone interact. energy: -1.096 local terms energy: -365.682865 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -110.787 Dist. restrs. and SS energy: 33.754 (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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1205.599667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.599667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.307417 (E_RNA) where: Base-Base interactions energy: -888.378 where: short stacking energy: -349.711 Base-Backbone interact. energy: -0.860 local terms energy: -369.068856 where: bonds (distance) C4'-P energy: -75.464 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -82.534 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -112.593 Dist. restrs. and SS energy: 52.708 (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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1105.191061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.191061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.789619 (E_RNA) where: Base-Base interactions energy: -810.459 where: short stacking energy: -330.244 Base-Backbone interact. energy: 1.297 local terms energy: -332.627406 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -104.109 Dist. restrs. and SS energy: 36.599 (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: 472 Temperature: 1.350000 Total energy: -1021.956056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.956056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.762010 (E_RNA) where: Base-Base interactions energy: -739.451 where: short stacking energy: -287.204 Base-Backbone interact. energy: -0.445 local terms energy: -316.866816 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: 34.806 (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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1438.634019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.634019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.192069 (E_RNA) where: Base-Base interactions energy: -1052.607 where: short stacking energy: -439.749 Base-Backbone interact. energy: -1.767 local terms energy: -439.817395 where: bonds (distance) C4'-P energy: -79.919 bonds (distance) P-C4' energy: -79.526 flat angles C4'-P-C4' energy: -85.966 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -133.385 Dist. restrs. and SS energy: 55.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1404.857112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.857112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.783415 (E_RNA) where: Base-Base interactions energy: -1039.570 where: short stacking energy: -425.704 Base-Backbone interact. energy: -3.016 local terms energy: -418.197735 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -72.247 flat angles C4'-P-C4' energy: -85.493 flat angles P-C4'-P energy: -60.745 tors. eta vs tors. theta energy: -128.167 Dist. restrs. and SS energy: 55.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1337.482356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.482356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.192647 (E_RNA) where: Base-Base interactions energy: -989.663 where: short stacking energy: -400.716 Base-Backbone interact. energy: -2.004 local terms energy: -392.525639 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -84.075 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -121.015 Dist. restrs. and SS energy: 46.710 (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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1326.071936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.071936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.676360 (E_RNA) where: Base-Base interactions energy: -977.866 where: short stacking energy: -404.675 Base-Backbone interact. energy: -2.320 local terms energy: -403.491163 where: bonds (distance) C4'-P energy: -66.466 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -85.927 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -129.753 Dist. restrs. and SS energy: 57.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1282.987558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.987558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.149071 (E_RNA) where: Base-Base interactions energy: -945.331 where: short stacking energy: -378.073 Base-Backbone interact. energy: -0.645 local terms energy: -387.172960 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -125.337 Dist. restrs. and SS energy: 50.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1266.195896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.195896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.240414 (E_RNA) where: Base-Base interactions energy: -923.839 where: short stacking energy: -371.510 Base-Backbone interact. energy: -2.406 local terms energy: -383.995198 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -74.843 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -109.549 Dist. restrs. and SS energy: 44.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1206.056791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.056791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.951661 (E_RNA) where: Base-Base interactions energy: -883.629 where: short stacking energy: -361.869 Base-Backbone interact. energy: -2.751 local terms energy: -354.570960 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -114.073 Dist. restrs. and SS energy: 34.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1195.298089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.298089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.824811 (E_RNA) where: Base-Base interactions energy: -895.474 where: short stacking energy: -368.321 Base-Backbone interact. energy: 1.280 local terms energy: -352.630295 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -112.586 Dist. restrs. and SS energy: 51.527 (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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1116.806561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.806561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.366230 (E_RNA) where: Base-Base interactions energy: -845.983 where: short stacking energy: -361.143 Base-Backbone interact. energy: -1.356 local terms energy: -315.026799 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -101.692 Dist. restrs. and SS energy: 45.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -995.012251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.012251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.991741 (E_RNA) where: Base-Base interactions energy: -724.512 where: short stacking energy: -297.902 Base-Backbone interact. energy: -0.893 local terms energy: -307.585845 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -51.886 tors. eta vs tors. theta energy: -82.942 Dist. restrs. and SS energy: 37.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1435.071549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.071549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.888834 (E_RNA) where: Base-Base interactions energy: -1053.054 where: short stacking energy: -436.427 Base-Backbone interact. energy: -2.169 local terms energy: -432.666112 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -84.457 flat angles C4'-P-C4' energy: -85.728 flat angles P-C4'-P energy: -52.810 tors. eta vs tors. theta energy: -135.410 Dist. restrs. and SS energy: 52.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1422.326181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.326181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.456317 (E_RNA) where: Base-Base interactions energy: -1036.678 where: short stacking energy: -408.516 Base-Backbone interact. energy: -3.771 local terms energy: -429.007784 where: bonds (distance) C4'-P energy: -84.751 bonds (distance) P-C4' energy: -70.617 flat angles C4'-P-C4' energy: -85.601 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -130.601 Dist. restrs. and SS energy: 47.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1354.743385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.743385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.378341 (E_RNA) where: Base-Base interactions energy: -977.140 where: short stacking energy: -396.020 Base-Backbone interact. energy: -3.168 local terms energy: -421.069985 where: bonds (distance) C4'-P energy: -80.552 bonds (distance) P-C4' energy: -71.967 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -124.453 Dist. restrs. and SS energy: 46.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1330.341251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.341251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.197358 (E_RNA) where: Base-Base interactions energy: -999.076 where: short stacking energy: -392.585 Base-Backbone interact. energy: 0.486 local terms energy: -391.606821 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -78.247 flat angles P-C4'-P energy: -57.570 tors. eta vs tors. theta energy: -120.276 Dist. restrs. and SS energy: 59.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1292.960257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.960257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.254179 (E_RNA) where: Base-Base interactions energy: -947.108 where: short stacking energy: -403.315 Base-Backbone interact. energy: 0.330 local terms energy: -396.475719 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -85.721 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -127.797 Dist. restrs. and SS energy: 50.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1276.283946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.283946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.479011 (E_RNA) where: Base-Base interactions energy: -954.318 where: short stacking energy: -391.794 Base-Backbone interact. energy: 1.395 local terms energy: -368.555598 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -80.292 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -114.596 Dist. restrs. and SS energy: 45.195 (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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1176.091351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.091351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.631799 (E_RNA) where: Base-Base interactions energy: -839.992 where: short stacking energy: -349.010 Base-Backbone interact. energy: -1.024 local terms energy: -368.615688 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -114.396 Dist. restrs. and SS energy: 33.540 (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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1160.219736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.219736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.962190 (E_RNA) where: Base-Base interactions energy: -856.881 where: short stacking energy: -348.810 Base-Backbone interact. energy: -0.010 local terms energy: -345.071330 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -68.915 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: 41.742 (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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1060.460989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.460989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.135034 (E_RNA) where: Base-Base interactions energy: -778.469 where: short stacking energy: -317.613 Base-Backbone interact. energy: -0.586 local terms energy: -322.080218 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -91.882 Dist. restrs. and SS energy: 40.674 (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: 474 Temperature: 1.350000 Total energy: -982.352084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.352084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.315995 (E_RNA) where: Base-Base interactions energy: -683.255 where: short stacking energy: -300.099 Base-Backbone interact. energy: -0.807 local terms energy: -337.254030 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: 38.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1440.345037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.345037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.928565 (E_RNA) where: Base-Base interactions energy: -1034.215 where: short stacking energy: -424.200 Base-Backbone interact. energy: -0.822 local terms energy: -455.892142 where: bonds (distance) C4'-P energy: -83.132 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -67.218 tors. eta vs tors. theta energy: -133.399 Dist. restrs. and SS energy: 50.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1418.938601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.938601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.031956 (E_RNA) where: Base-Base interactions energy: -1036.918 where: short stacking energy: -413.710 Base-Backbone interact. energy: -2.342 local terms energy: -432.771276 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -76.193 flat angles C4'-P-C4' energy: -86.090 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -135.021 Dist. restrs. and SS energy: 53.093 (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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1355.977987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.977987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.781414 (E_RNA) where: Base-Base interactions energy: -986.000 where: short stacking energy: -390.976 Base-Backbone interact. energy: 0.729 local terms energy: -411.510603 where: bonds (distance) C4'-P energy: -73.806 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -88.628 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -122.021 Dist. restrs. and SS energy: 40.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1330.839760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.839760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.136568 (E_RNA) where: Base-Base interactions energy: -986.100 where: short stacking energy: -413.248 Base-Backbone interact. energy: -0.900 local terms energy: -402.136428 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -55.934 tors. eta vs tors. theta energy: -130.011 Dist. restrs. and SS energy: 58.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1318.286365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.286365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.131343 (E_RNA) where: Base-Base interactions energy: -977.618 where: short stacking energy: -406.560 Base-Backbone interact. energy: -0.903 local terms energy: -398.609703 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -127.710 Dist. restrs. and SS energy: 58.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1291.731444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.731444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.043107 (E_RNA) where: Base-Base interactions energy: -932.796 where: short stacking energy: -385.795 Base-Backbone interact. energy: -0.618 local terms energy: -401.629169 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -61.232 tors. eta vs tors. theta energy: -119.276 Dist. restrs. and SS energy: 43.312 (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: 475 Temperature: 1.200000 Total energy: -1190.788996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.788996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.084596 (E_RNA) where: Base-Base interactions energy: -878.143 where: short stacking energy: -364.866 Base-Backbone interact. energy: -1.508 local terms energy: -356.433722 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -87.816 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: 45.296 (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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1108.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.917943 (E_RNA) where: Base-Base interactions energy: -828.860 where: short stacking energy: -324.808 Base-Backbone interact. energy: 5.229 local terms energy: -322.286859 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -86.696 Dist. restrs. and SS energy: 37.620 (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: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1147.194911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.194911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.111643 (E_RNA) where: Base-Base interactions energy: -833.444 where: short stacking energy: -329.345 Base-Backbone interact. energy: -1.177 local terms energy: -357.491156 where: bonds (distance) C4'-P energy: -61.585 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -112.992 Dist. restrs. and SS energy: 44.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -999.105829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.105829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.808089 (E_RNA) where: Base-Base interactions energy: -714.950 where: short stacking energy: -307.116 Base-Backbone interact. energy: -1.878 local terms energy: -315.980809 where: bonds (distance) C4'-P energy: -64.002 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -89.294 Dist. restrs. and SS energy: 33.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1435.476321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.476321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.270684 (E_RNA) where: Base-Base interactions energy: -1035.784 where: short stacking energy: -433.385 Base-Backbone interact. energy: -3.544 local terms energy: -443.942709 where: bonds (distance) C4'-P energy: -83.092 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -91.784 flat angles P-C4'-P energy: -64.688 tors. eta vs tors. theta energy: -134.496 Dist. restrs. and SS energy: 47.794 (S_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: 476 Temperature: 0.950000 Total energy: -1410.321081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.321081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.856775 (E_RNA) where: Base-Base interactions energy: -1022.975 where: short stacking energy: -422.138 Base-Backbone interact. energy: -2.988 local terms energy: -431.893400 where: bonds (distance) C4'-P energy: -72.573 bonds (distance) P-C4' energy: -74.939 flat angles C4'-P-C4' energy: -86.142 flat angles P-C4'-P energy: -66.360 tors. eta vs tors. theta energy: -131.879 Dist. restrs. and SS energy: 47.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1358.836069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.836069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.507350 (E_RNA) where: Base-Base interactions energy: -997.397 where: short stacking energy: -409.167 Base-Backbone interact. energy: 1.133 local terms energy: -413.242930 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -61.378 tors. eta vs tors. theta energy: -119.892 Dist. restrs. and SS energy: 50.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1323.729896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.729896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.457627 (E_RNA) where: Base-Base interactions energy: -965.661 where: short stacking energy: -391.224 Base-Backbone interact. energy: -1.654 local terms energy: -400.142886 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -57.808 tors. eta vs tors. theta energy: -117.087 Dist. restrs. and SS energy: 43.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1323.365561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.365561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.741773 (E_RNA) where: Base-Base interactions energy: -962.556 where: short stacking energy: -390.789 Base-Backbone interact. energy: -0.398 local terms energy: -409.787788 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -65.776 tors. eta vs tors. theta energy: -125.013 Dist. restrs. and SS energy: 49.376 (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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1259.715153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.715153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.426417 (E_RNA) where: Base-Base interactions energy: -922.432 where: short stacking energy: -379.154 Base-Backbone interact. energy: 3.606 local terms energy: -382.600185 where: bonds (distance) C4'-P energy: -68.112 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -82.965 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -117.184 Dist. restrs. and SS energy: 41.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1176.834102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.834102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.330989 (E_RNA) where: Base-Base interactions energy: -855.535 where: short stacking energy: -354.483 Base-Backbone interact. energy: -1.249 local terms energy: -355.546737 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -105.886 Dist. restrs. and SS energy: 35.497 (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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1103.758098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.758098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.578838 (E_RNA) where: Base-Base interactions energy: -812.192 where: short stacking energy: -314.163 Base-Backbone interact. energy: -0.742 local terms energy: -324.644706 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -73.083 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -88.003 Dist. restrs. and SS energy: 33.821 (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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1166.937964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.937964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.743984 (E_RNA) where: Base-Base interactions energy: -854.217 where: short stacking energy: -348.531 Base-Backbone interact. energy: -1.798 local terms energy: -355.728747 where: bonds (distance) C4'-P energy: -66.132 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -108.614 Dist. restrs. and SS energy: 44.806 (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: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -987.449287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.449287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.030424 (E_RNA) where: Base-Base interactions energy: -729.001 where: short stacking energy: -288.379 Base-Backbone interact. energy: -2.349 local terms energy: -287.680210 where: bonds (distance) C4'-P energy: -62.532 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 31.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1425.947668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.947668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.992386 (E_RNA) where: Base-Base interactions energy: -1038.045 where: short stacking energy: -431.146 Base-Backbone interact. energy: -1.070 local terms energy: -437.876960 where: bonds (distance) C4'-P energy: -75.350 bonds (distance) P-C4' energy: -78.836 flat angles C4'-P-C4' energy: -94.962 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -134.639 Dist. restrs. and SS energy: 51.045 (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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1418.602302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.602302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.094553 (E_RNA) where: Base-Base interactions energy: -1042.800 where: short stacking energy: -417.467 Base-Backbone interact. energy: -2.928 local terms energy: -422.366460 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -85.449 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -127.015 Dist. restrs. and SS energy: 49.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1374.797987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.797987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.635764 (E_RNA) where: Base-Base interactions energy: -1015.792 where: short stacking energy: -412.503 Base-Backbone interact. energy: -1.063 local terms energy: -411.780466 where: bonds (distance) C4'-P energy: -71.538 bonds (distance) P-C4' energy: -77.658 flat angles C4'-P-C4' energy: -77.351 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -126.662 Dist. restrs. and SS energy: 53.838 (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: 477 Temperature: 1.050000 Total energy: -1331.595640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.595640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.550984 (E_RNA) where: Base-Base interactions energy: -981.818 where: short stacking energy: -386.718 Base-Backbone interact. energy: 0.212 local terms energy: -407.945598 where: bonds (distance) C4'-P energy: -74.315 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -85.112 flat angles P-C4'-P energy: -52.989 tors. eta vs tors. theta energy: -128.190 Dist. restrs. and SS energy: 57.955 (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: 477 Temperature: 1.100000 Total energy: -1294.446027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.446027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.520776 (E_RNA) where: Base-Base interactions energy: -950.422 where: short stacking energy: -393.931 Base-Backbone interact. energy: -0.177 local terms energy: -392.922419 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -87.458 flat angles P-C4'-P energy: -52.894 tors. eta vs tors. theta energy: -118.168 Dist. restrs. and SS energy: 49.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1266.971135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.971135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.672333 (E_RNA) where: Base-Base interactions energy: -932.034 where: short stacking energy: -379.103 Base-Backbone interact. energy: -0.787 local terms energy: -382.851018 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -79.309 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -118.067 Dist. restrs. and SS energy: 48.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1150.850382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.850382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.985283 (E_RNA) where: Base-Base interactions energy: -806.380 where: short stacking energy: -342.404 Base-Backbone interact. energy: -0.762 local terms energy: -366.844030 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -71.460 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -105.544 Dist. restrs. and SS energy: 23.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1188.767151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.767151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.186458 (E_RNA) where: Base-Base interactions energy: -865.410 where: short stacking energy: -339.907 Base-Backbone interact. energy: -1.993 local terms energy: -360.783475 where: bonds (distance) C4'-P energy: -70.495 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -108.511 Dist. restrs. and SS energy: 39.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1074.514878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.514878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.959707 (E_RNA) where: Base-Base interactions energy: -769.658 where: short stacking energy: -321.055 Base-Backbone interact. energy: 2.353 local terms energy: -346.654430 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -70.175 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -101.030 Dist. restrs. and SS energy: 39.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1038.324992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.324992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.065268 (E_RNA) where: Base-Base interactions energy: -763.476 where: short stacking energy: -318.056 Base-Backbone interact. energy: -1.146 local terms energy: -311.443916 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -90.071 Dist. restrs. and SS energy: 37.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1434.923524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.923524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.896686 (E_RNA) where: Base-Base interactions energy: -1035.605 where: short stacking energy: -430.626 Base-Backbone interact. energy: 0.125 local terms energy: -447.417205 where: bonds (distance) C4'-P energy: -80.546 bonds (distance) P-C4' energy: -76.907 flat angles C4'-P-C4' energy: -89.271 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -136.674 Dist. restrs. and SS energy: 47.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1407.129583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.129583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.261048 (E_RNA) where: Base-Base interactions energy: -1031.770 where: short stacking energy: -417.645 Base-Backbone interact. energy: -2.609 local terms energy: -421.882052 where: bonds (distance) C4'-P energy: -74.293 bonds (distance) P-C4' energy: -80.186 flat angles C4'-P-C4' energy: -93.879 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -125.626 Dist. restrs. and SS energy: 49.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1380.934401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.934401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.000409 (E_RNA) where: Base-Base interactions energy: -1003.397 where: short stacking energy: -400.618 Base-Backbone interact. energy: -1.554 local terms energy: -429.050285 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -78.957 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -129.211 Dist. restrs. and SS energy: 53.066 (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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1337.408398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.408398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.144785 (E_RNA) where: Base-Base interactions energy: -985.148 where: short stacking energy: -406.951 Base-Backbone interact. energy: -1.619 local terms energy: -403.377895 where: bonds (distance) C4'-P energy: -67.333 bonds (distance) P-C4' energy: -75.492 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -133.769 Dist. restrs. and SS energy: 52.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1287.684298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.684298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.872227 (E_RNA) where: Base-Base interactions energy: -913.368 where: short stacking energy: -378.473 Base-Backbone interact. energy: -0.596 local terms energy: -416.908447 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -84.919 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -121.477 Dist. restrs. and SS energy: 43.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1289.326234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.326234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.904269 (E_RNA) where: Base-Base interactions energy: -930.568 where: short stacking energy: -379.923 Base-Backbone interact. energy: -1.001 local terms energy: -403.335310 where: bonds (distance) C4'-P energy: -70.159 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -130.090 Dist. restrs. and SS energy: 45.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1213.079939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.079939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.168776 (E_RNA) where: Base-Base interactions energy: -870.117 where: short stacking energy: -384.834 Base-Backbone interact. energy: -0.932 local terms energy: -385.120561 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -81.141 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -119.227 Dist. restrs. and SS energy: 43.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1167.609342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.609342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.054532 (E_RNA) where: Base-Base interactions energy: -861.895 where: short stacking energy: -360.117 Base-Backbone interact. energy: 0.277 local terms energy: -343.437086 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -105.621 Dist. restrs. and SS energy: 37.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1074.071884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.071884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.526159 (E_RNA) where: Base-Base interactions energy: -779.201 where: short stacking energy: -307.078 Base-Backbone interact. energy: 0.437 local terms energy: -328.762507 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -92.455 Dist. restrs. and SS energy: 33.454 (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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1025.416204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.416204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.171617 (E_RNA) where: Base-Base interactions energy: -751.390 where: short stacking energy: -302.179 Base-Backbone interact. energy: 1.373 local terms energy: -320.154898 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -88.575 Dist. restrs. and SS energy: 44.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1427.767596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.767596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.228715 (E_RNA) where: Base-Base interactions energy: -1065.492 where: short stacking energy: -434.811 Base-Backbone interact. energy: -0.381 local terms energy: -416.356074 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -87.398 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -124.429 Dist. restrs. and SS energy: 54.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1385.749312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.749312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.640941 (E_RNA) where: Base-Base interactions energy: -1001.799 where: short stacking energy: -419.211 Base-Backbone interact. energy: -1.343 local terms energy: -431.498700 where: bonds (distance) C4'-P energy: -62.225 bonds (distance) P-C4' energy: -83.923 flat angles C4'-P-C4' energy: -94.124 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -133.910 Dist. restrs. and SS energy: 48.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1346.648279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.648279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.853275 (E_RNA) where: Base-Base interactions energy: -983.178 where: short stacking energy: -408.670 Base-Backbone interact. energy: -0.109 local terms energy: -418.566363 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -72.273 flat angles C4'-P-C4' energy: -88.478 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -127.142 Dist. restrs. and SS energy: 55.205 (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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1367.241036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.241036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.480943 (E_RNA) where: Base-Base interactions energy: -1007.325 where: short stacking energy: -419.865 Base-Backbone interact. energy: 2.115 local terms energy: -412.271358 where: bonds (distance) C4'-P energy: -76.747 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -129.667 Dist. restrs. and SS energy: 50.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1268.982250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.982250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.706210 (E_RNA) where: Base-Base interactions energy: -952.479 where: short stacking energy: -386.180 Base-Backbone interact. energy: -1.826 local terms energy: -362.400565 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -80.835 flat angles P-C4'-P energy: -43.571 tors. eta vs tors. theta energy: -115.622 Dist. restrs. and SS energy: 47.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1289.889115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.889115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.216415 (E_RNA) where: Base-Base interactions energy: -947.995 where: short stacking energy: -384.663 Base-Backbone interact. energy: -1.841 local terms energy: -387.380506 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -67.543 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -130.433 Dist. restrs. and SS energy: 47.327 (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: 479 Temperature: 1.200000 Total energy: -1234.243620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.243620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.534802 (E_RNA) where: Base-Base interactions energy: -884.952 where: short stacking energy: -364.850 Base-Backbone interact. energy: -0.704 local terms energy: -392.878896 where: bonds (distance) C4'-P energy: -70.161 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -117.432 Dist. restrs. and SS energy: 44.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1132.182036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.197659 (E_RNA) where: Base-Base interactions energy: -808.907 where: short stacking energy: -339.139 Base-Backbone interact. energy: -1.465 local terms energy: -352.825941 where: bonds (distance) C4'-P energy: -66.122 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -98.714 Dist. restrs. and SS energy: 31.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1137.305848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.305848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.366346 (E_RNA) where: Base-Base interactions energy: -819.625 where: short stacking energy: -344.492 Base-Backbone interact. energy: -0.403 local terms energy: -353.337922 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -86.453 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -110.286 Dist. restrs. and SS energy: 36.060 (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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1082.785984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.785984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.837057 (E_RNA) where: Base-Base interactions energy: -808.849 where: short stacking energy: -316.522 Base-Backbone interact. energy: 0.064 local terms energy: -322.052210 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -96.572 Dist. restrs. and SS energy: 48.051 (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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1417.599374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.599374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.114658 (E_RNA) where: Base-Base interactions energy: -1021.617 where: short stacking energy: -420.273 Base-Backbone interact. energy: -0.510 local terms energy: -444.987621 where: bonds (distance) C4'-P energy: -83.059 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -83.036 flat angles P-C4'-P energy: -70.680 tors. eta vs tors. theta energy: -128.469 Dist. restrs. and SS energy: 49.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1435.463476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.463476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.511903 (E_RNA) where: Base-Base interactions energy: -1053.712 where: short stacking energy: -432.089 Base-Backbone interact. energy: -2.936 local terms energy: -429.864334 where: bonds (distance) C4'-P energy: -70.739 bonds (distance) P-C4' energy: -78.702 flat angles C4'-P-C4' energy: -84.678 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -132.775 Dist. restrs. and SS energy: 51.048 (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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1379.330446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.330446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.128835 (E_RNA) where: Base-Base interactions energy: -1014.623 where: short stacking energy: -421.631 Base-Backbone interact. energy: -1.743 local terms energy: -414.763219 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -87.125 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -132.745 Dist. restrs. and SS energy: 51.798 (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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1361.934164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.934164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.253485 (E_RNA) where: Base-Base interactions energy: -1001.067 where: short stacking energy: -400.986 Base-Backbone interact. energy: -1.265 local terms energy: -410.921540 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -73.467 flat angles C4'-P-C4' energy: -81.274 flat angles P-C4'-P energy: -62.840 tors. eta vs tors. theta energy: -125.973 Dist. restrs. and SS energy: 51.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1308.480364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.480364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.705559 (E_RNA) where: Base-Base interactions energy: -950.968 where: short stacking energy: -362.924 Base-Backbone interact. energy: -0.744 local terms energy: -401.993557 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -82.849 flat angles C4'-P-C4' energy: -81.800 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -117.342 Dist. restrs. and SS energy: 45.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1275.515815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.515815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.585209 (E_RNA) where: Base-Base interactions energy: -939.884 where: short stacking energy: -380.986 Base-Backbone interact. energy: -0.590 local terms energy: -376.111502 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -86.673 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -115.223 Dist. restrs. and SS energy: 41.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1272.873207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.873207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.100108 (E_RNA) where: Base-Base interactions energy: -924.079 where: short stacking energy: -382.868 Base-Backbone interact. energy: -1.278 local terms energy: -391.742558 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -86.205 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -130.483 Dist. restrs. and SS energy: 44.227 (S_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: 480 Temperature: 1.250000 Total energy: -1152.597676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.597676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.873086 (E_RNA) where: Base-Base interactions energy: -860.860 where: short stacking energy: -342.130 Base-Backbone interact. energy: -0.455 local terms energy: -324.558759 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -81.056 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -97.900 Dist. restrs. and SS energy: 33.275 (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: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1135.609693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.609693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.962756 (E_RNA) where: Base-Base interactions energy: -816.279 where: short stacking energy: -339.057 Base-Backbone interact. energy: -2.387 local terms energy: -352.297068 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -76.457 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -118.604 Dist. restrs. and SS energy: 35.353 (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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1085.329692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.329692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.226654 (E_RNA) where: Base-Base interactions energy: -800.931 where: short stacking energy: -321.207 Base-Backbone interact. energy: -0.910 local terms energy: -328.386543 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -101.743 Dist. restrs. and SS energy: 44.897 (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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1425.305663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.305663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.734413 (E_RNA) where: Base-Base interactions energy: -1056.461 where: short stacking energy: -423.477 Base-Backbone interact. energy: 0.499 local terms energy: -423.772580 where: bonds (distance) C4'-P energy: -79.309 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -86.727 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -132.781 Dist. restrs. and SS energy: 54.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1412.355347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.355347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.391491 (E_RNA) where: Base-Base interactions energy: -1025.142 where: short stacking energy: -419.260 Base-Backbone interact. energy: -0.189 local terms energy: -437.059781 where: bonds (distance) C4'-P energy: -78.838 bonds (distance) P-C4' energy: -78.762 flat angles C4'-P-C4' energy: -84.929 flat angles P-C4'-P energy: -63.777 tors. eta vs tors. theta energy: -130.753 Dist. restrs. and SS energy: 50.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1376.420652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.420652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.139946 (E_RNA) where: Base-Base interactions energy: -989.264 where: short stacking energy: -421.627 Base-Backbone interact. energy: 1.283 local terms energy: -435.159280 where: bonds (distance) C4'-P energy: -83.642 bonds (distance) P-C4' energy: -74.475 flat angles C4'-P-C4' energy: -87.531 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: -126.187 Dist. restrs. and SS energy: 46.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1337.470909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.470909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.410034 (E_RNA) where: Base-Base interactions energy: -985.710 where: short stacking energy: -397.544 Base-Backbone interact. energy: -1.064 local terms energy: -399.636548 where: bonds (distance) C4'-P energy: -66.006 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -78.925 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -131.281 Dist. restrs. and SS energy: 48.939 (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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1290.973869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.973869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.044180 (E_RNA) where: Base-Base interactions energy: -942.690 where: short stacking energy: -398.189 Base-Backbone interact. energy: -0.340 local terms energy: -387.014446 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -77.198 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -126.936 Dist. restrs. and SS energy: 39.070 (S_DIST_RNA) chem. 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: -1239.162748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.162748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.624059 (E_RNA) where: Base-Base interactions energy: -912.455 where: short stacking energy: -371.808 Base-Backbone interact. energy: 1.185 local terms energy: -379.353819 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -87.729 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: 51.461 (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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1240.414009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.414009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.046956 (E_RNA) where: Base-Base interactions energy: -906.611 where: short stacking energy: -377.930 Base-Backbone interact. energy: 3.057 local terms energy: -379.493057 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -58.309 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -61.617 tors. eta vs tors. theta energy: -115.743 Dist. restrs. and SS energy: 42.633 (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: 481 Temperature: 1.250000 Total energy: -1152.234425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.234425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.686391 (E_RNA) where: Base-Base interactions energy: -842.136 where: short stacking energy: -344.979 Base-Backbone interact. energy: -0.971 local terms energy: -349.579327 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -113.885 Dist. restrs. and SS energy: 40.452 (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: 481 Temperature: 1.300000 Total energy: -1096.847152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.847152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.771039 (E_RNA) where: Base-Base interactions energy: -776.478 where: short stacking energy: -336.839 Base-Backbone interact. energy: -0.812 local terms energy: -348.480644 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -82.380 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -102.973 Dist. restrs. and SS energy: 28.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1031.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.798224 (E_RNA) where: Base-Base interactions energy: -762.208 where: short stacking energy: -302.213 Base-Backbone interact. energy: 0.381 local terms energy: -306.970661 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -90.394 Dist. restrs. and SS energy: 36.944 (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: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1414.943751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.943751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.391240 (E_RNA) where: Base-Base interactions energy: -1020.358 where: short stacking energy: -441.009 Base-Backbone interact. energy: 0.996 local terms energy: -445.029770 where: bonds (distance) C4'-P energy: -76.399 bonds (distance) P-C4' energy: -77.080 flat angles C4'-P-C4' energy: -92.332 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -133.775 Dist. restrs. and SS energy: 49.447 (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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1436.970740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.970740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.882199 (E_RNA) where: Base-Base interactions energy: -1039.126 where: short stacking energy: -423.051 Base-Backbone interact. energy: -2.607 local terms energy: -448.150041 where: bonds (distance) C4'-P energy: -83.871 bonds (distance) P-C4' energy: -78.176 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -60.380 tors. eta vs tors. theta energy: -137.898 Dist. restrs. and SS energy: 52.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1361.292078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.292078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.352840 (E_RNA) where: Base-Base interactions energy: -997.370 where: short stacking energy: -417.569 Base-Backbone interact. energy: -0.844 local terms energy: -415.139380 where: bonds (distance) C4'-P energy: -84.440 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -64.996 tors. eta vs tors. theta energy: -126.294 Dist. restrs. and SS energy: 52.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1360.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.000761 (E_RNA) where: Base-Base interactions energy: -996.389 where: short stacking energy: -419.986 Base-Backbone interact. energy: -1.647 local terms energy: -412.964652 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -94.106 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -129.057 Dist. restrs. and SS energy: 50.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1287.179477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.179477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.330083 (E_RNA) where: Base-Base interactions energy: -949.458 where: short stacking energy: -384.705 Base-Backbone interact. energy: 2.175 local terms energy: -389.046299 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -92.015 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -122.024 Dist. restrs. and SS energy: 49.151 (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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1287.470236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.470236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.619077 (E_RNA) where: Base-Base interactions energy: -925.616 where: short stacking energy: -367.603 Base-Backbone interact. energy: -1.609 local terms energy: -405.394406 where: bonds (distance) C4'-P energy: -61.834 bonds (distance) P-C4' energy: -77.413 flat angles C4'-P-C4' energy: -84.745 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -122.886 Dist. restrs. and SS energy: 45.149 (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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1215.444880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.444880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.230558 (E_RNA) where: Base-Base interactions energy: -889.771 where: short stacking energy: -352.165 Base-Backbone interact. energy: -0.731 local terms energy: -379.728574 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -75.638 flat angles P-C4'-P energy: -59.701 tors. eta vs tors. theta energy: -104.718 Dist. restrs. and SS energy: 54.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1212.888279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.888279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.494930 (E_RNA) where: Base-Base interactions energy: -885.851 where: short stacking energy: -352.956 Base-Backbone interact. energy: 1.934 local terms energy: -375.577215 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -74.570 flat angles C4'-P-C4' energy: -72.591 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -107.199 Dist. restrs. and SS energy: 46.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1090.682876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.682876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.851873 (E_RNA) where: Base-Base interactions energy: -778.416 where: short stacking energy: -308.293 Base-Backbone interact. energy: 2.361 local terms energy: -356.796329 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -72.762 flat angles C4'-P-C4' energy: -75.922 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -102.038 Dist. restrs. and SS energy: 42.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1019.510306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.510306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.546348 (E_RNA) where: Base-Base interactions energy: -751.689 where: short stacking energy: -299.109 Base-Backbone interact. energy: -0.563 local terms energy: -311.294322 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: 44.036 (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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1417.680854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.680854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.440373 (E_RNA) where: Base-Base interactions energy: -1047.465 where: short stacking energy: -435.089 Base-Backbone interact. energy: -2.039 local terms energy: -423.936360 where: bonds (distance) C4'-P energy: -75.574 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -81.820 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -133.704 Dist. restrs. and SS energy: 55.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1417.270016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.270016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.172928 (E_RNA) where: Base-Base interactions energy: -1031.465 where: short stacking energy: -421.170 Base-Backbone interact. energy: -0.869 local terms energy: -436.839136 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -83.050 flat angles C4'-P-C4' energy: -86.444 flat angles P-C4'-P energy: -67.948 tors. eta vs tors. theta energy: -131.113 Dist. restrs. and SS energy: 51.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1378.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.371329 (E_RNA) where: Base-Base interactions energy: -1007.275 where: short stacking energy: -397.550 Base-Backbone interact. energy: -4.466 local terms energy: -417.630787 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -90.566 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -125.046 Dist. restrs. and SS energy: 50.828 (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: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1366.249024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.249024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.834341 (E_RNA) where: Base-Base interactions energy: -998.529 where: short stacking energy: -398.312 Base-Backbone interact. energy: -1.668 local terms energy: -413.636922 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -81.893 flat angles C4'-P-C4' energy: -85.118 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -123.599 Dist. restrs. and SS energy: 47.585 (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: 483 Temperature: 1.100000 Total energy: -1263.095966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.095966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.335858 (E_RNA) where: Base-Base interactions energy: -928.363 where: short stacking energy: -371.636 Base-Backbone interact. energy: -0.691 local terms energy: -391.281565 where: bonds (distance) C4'-P energy: -74.868 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -80.882 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -116.717 Dist. restrs. and SS energy: 57.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1281.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.442907 (E_RNA) where: Base-Base interactions energy: -947.367 where: short stacking energy: -374.907 Base-Backbone interact. energy: 3.417 local terms energy: -385.493024 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -78.732 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -123.190 Dist. restrs. and SS energy: 48.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1225.771808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.050797 (E_RNA) where: Base-Base interactions energy: -908.048 where: short stacking energy: -378.074 Base-Backbone interact. energy: -2.033 local terms energy: -366.970399 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -64.132 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -114.132 Dist. restrs. and SS energy: 51.279 (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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1165.187826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.187826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.209377 (E_RNA) where: Base-Base interactions energy: -851.645 where: short stacking energy: -347.972 Base-Backbone interact. energy: -0.146 local terms energy: -358.418242 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -115.742 Dist. restrs. and SS energy: 45.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1138.457353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.457353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.624413 (E_RNA) where: Base-Base interactions energy: -808.312 where: short stacking energy: -345.716 Base-Backbone interact. energy: -0.965 local terms energy: -367.347732 where: bonds (distance) C4'-P energy: -60.487 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -80.543 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -113.407 Dist. restrs. and SS energy: 38.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1084.525462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.525462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.400443 (E_RNA) where: Base-Base interactions energy: -820.773 where: short stacking energy: -320.243 Base-Backbone interact. energy: 2.661 local terms energy: -304.288903 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -48.112 tors. eta vs tors. theta energy: -97.464 Dist. restrs. and SS energy: 37.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1414.095081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.095081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.807230 (E_RNA) where: Base-Base interactions energy: -1028.764 where: short stacking energy: -425.236 Base-Backbone interact. energy: 0.291 local terms energy: -435.333713 where: bonds (distance) C4'-P energy: -69.887 bonds (distance) P-C4' energy: -76.117 flat angles C4'-P-C4' energy: -93.499 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -132.385 Dist. restrs. and SS energy: 49.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1424.615795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.615795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.468722 (E_RNA) where: Base-Base interactions energy: -1030.638 where: short stacking energy: -412.804 Base-Backbone interact. energy: -0.297 local terms energy: -446.534571 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -90.293 flat angles P-C4'-P energy: -65.461 tors. eta vs tors. theta energy: -136.294 Dist. restrs. and SS energy: 52.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1383.679291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.679291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.905171 (E_RNA) where: Base-Base interactions energy: -996.172 where: short stacking energy: -418.930 Base-Backbone interact. energy: -2.513 local terms energy: -436.220802 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -78.155 flat angles C4'-P-C4' energy: -91.879 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -133.779 Dist. restrs. and SS energy: 51.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1347.007861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.007861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.132723 (E_RNA) where: Base-Base interactions energy: -963.520 where: short stacking energy: -399.740 Base-Backbone interact. energy: -2.965 local terms energy: -428.648169 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -96.765 flat angles P-C4'-P energy: -61.166 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 48.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1335.415436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.415436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.931891 (E_RNA) where: Base-Base interactions energy: -990.849 where: short stacking energy: -391.765 Base-Backbone interact. energy: -0.991 local terms energy: -387.091626 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -126.258 Dist. restrs. and SS energy: 43.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1239.917256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.917256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.406473 (E_RNA) where: Base-Base interactions energy: -904.769 where: short stacking energy: -363.884 Base-Backbone interact. energy: -2.478 local terms energy: -386.159427 where: bonds (distance) C4'-P energy: -66.466 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -83.017 flat angles P-C4'-P energy: -58.753 tors. eta vs tors. theta energy: -108.549 Dist. restrs. and SS energy: 53.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1230.701980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.701980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.478595 (E_RNA) where: Base-Base interactions energy: -910.093 where: short stacking energy: -354.717 Base-Backbone interact. energy: -1.914 local terms energy: -367.471141 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -56.574 tors. eta vs tors. theta energy: -116.093 Dist. restrs. and SS energy: 48.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1188.757498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.757498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.285692 (E_RNA) where: Base-Base interactions energy: -843.718 where: short stacking energy: -330.487 Base-Backbone interact. energy: 0.392 local terms energy: -385.959267 where: bonds (distance) C4'-P energy: -70.308 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -83.610 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -106.312 Dist. restrs. and SS energy: 40.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1139.804083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.804083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.277262 (E_RNA) where: Base-Base interactions energy: -836.284 where: short stacking energy: -336.308 Base-Backbone interact. energy: -0.645 local terms energy: -336.348160 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -68.331 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -105.298 Dist. restrs. and SS energy: 33.473 (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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1132.617939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.617939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.301948 (E_RNA) where: Base-Base interactions energy: -821.109 where: short stacking energy: -341.095 Base-Backbone interact. energy: -1.115 local terms energy: -352.077909 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -111.112 Dist. restrs. and SS energy: 41.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1427.140173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.140173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.790016 (E_RNA) where: Base-Base interactions energy: -1033.337 where: short stacking energy: -426.329 Base-Backbone interact. energy: -2.032 local terms energy: -445.420697 where: bonds (distance) C4'-P energy: -77.442 bonds (distance) P-C4' energy: -80.081 flat angles C4'-P-C4' energy: -93.087 flat angles P-C4'-P energy: -64.718 tors. eta vs tors. theta energy: -130.093 Dist. restrs. and SS energy: 53.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1414.094217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.094217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.988883 (E_RNA) where: Base-Base interactions energy: -1033.595 where: short stacking energy: -427.126 Base-Backbone interact. energy: -0.341 local terms energy: -437.052473 where: bonds (distance) C4'-P energy: -75.221 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -91.943 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -134.906 Dist. restrs. and SS energy: 56.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1372.846744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.846744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.002123 (E_RNA) where: Base-Base interactions energy: -989.953 where: short stacking energy: -400.102 Base-Backbone interact. energy: -0.581 local terms energy: -432.468349 where: bonds (distance) C4'-P energy: -83.995 bonds (distance) P-C4' energy: -82.420 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -127.048 Dist. restrs. and SS energy: 50.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1349.388493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.388493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.617467 (E_RNA) where: Base-Base interactions energy: -985.509 where: short stacking energy: -412.029 Base-Backbone interact. energy: -2.808 local terms energy: -416.300282 where: bonds (distance) C4'-P energy: -75.214 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -82.667 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -131.561 Dist. restrs. and SS energy: 55.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1301.505773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.505773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.160347 (E_RNA) where: Base-Base interactions energy: -956.863 where: short stacking energy: -389.242 Base-Backbone interact. energy: -2.301 local terms energy: -396.995710 where: bonds (distance) C4'-P energy: -62.168 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -124.499 Dist. restrs. and SS energy: 54.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1262.539104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.539104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.184700 (E_RNA) where: Base-Base interactions energy: -917.152 where: short stacking energy: -381.359 Base-Backbone interact. energy: -1.901 local terms energy: -391.132079 where: bonds (distance) C4'-P energy: -73.269 bonds (distance) P-C4' energy: -78.988 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -121.063 Dist. restrs. and SS energy: 47.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1194.402513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.402513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.336536 (E_RNA) where: Base-Base interactions energy: -865.072 where: short stacking energy: -338.624 Base-Backbone interact. energy: -0.530 local terms energy: -381.734309 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -81.250 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -107.333 Dist. restrs. and SS energy: 52.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1195.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.112699 (E_RNA) where: Base-Base interactions energy: -891.508 where: short stacking energy: -347.546 Base-Backbone interact. energy: 1.198 local terms energy: -342.802994 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -96.755 Dist. restrs. and SS energy: 37.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1129.192547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.192547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.420779 (E_RNA) where: Base-Base interactions energy: -826.287 where: short stacking energy: -333.777 Base-Backbone interact. energy: 1.485 local terms energy: -339.619172 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -70.890 flat angles C4'-P-C4' energy: -70.607 flat angles P-C4'-P energy: -56.871 tors. eta vs tors. theta energy: -95.355 Dist. restrs. and SS energy: 35.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1077.547433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.547433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.504235 (E_RNA) where: Base-Base interactions energy: -787.270 where: short stacking energy: -315.684 Base-Backbone interact. energy: 1.767 local terms energy: -323.001578 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -101.534 Dist. restrs. and SS energy: 30.957 (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: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1432.050223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.602225 (E_RNA) where: Base-Base interactions energy: -1048.985 where: short stacking energy: -427.711 Base-Backbone interact. energy: -1.351 local terms energy: -431.265875 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -81.512 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -131.257 Dist. restrs. and SS energy: 49.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1427.016822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.016822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.873858 (E_RNA) where: Base-Base interactions energy: -1044.155 where: short stacking energy: -414.028 Base-Backbone interact. energy: 1.737 local terms energy: -435.455608 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -83.758 flat angles C4'-P-C4' energy: -91.253 flat angles P-C4'-P energy: -57.935 tors. eta vs tors. theta energy: -129.073 Dist. restrs. and SS energy: 50.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1382.071342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.071342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.874084 (E_RNA) where: Base-Base interactions energy: -1024.082 where: short stacking energy: -398.763 Base-Backbone interact. energy: -1.851 local terms energy: -407.940439 where: bonds (distance) C4'-P energy: -75.982 bonds (distance) P-C4' energy: -68.658 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -62.582 tors. eta vs tors. theta energy: -121.551 Dist. restrs. and SS energy: 51.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1329.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.043167 (E_RNA) where: Base-Base interactions energy: -998.444 where: short stacking energy: -398.150 Base-Backbone interact. energy: -2.345 local terms energy: -384.253207 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -74.662 flat angles C4'-P-C4' energy: -84.254 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -118.417 Dist. restrs. and SS energy: 55.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1314.068783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.068783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.332056 (E_RNA) where: Base-Base interactions energy: -964.253 where: short stacking energy: -400.228 Base-Backbone interact. energy: -2.291 local terms energy: -395.787646 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -87.435 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -123.254 Dist. restrs. and SS energy: 48.263 (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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1268.164294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.164294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.124341 (E_RNA) where: Base-Base interactions energy: -905.838 where: short stacking energy: -354.674 Base-Backbone interact. energy: -0.784 local terms energy: -403.502716 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -80.490 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -52.130 tors. eta vs tors. theta energy: -119.095 Dist. restrs. and SS energy: 41.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1208.740712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.740712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.131337 (E_RNA) where: Base-Base interactions energy: -902.918 where: short stacking energy: -370.096 Base-Backbone interact. energy: 1.162 local terms energy: -357.375673 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -70.762 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -112.481 Dist. restrs. and SS energy: 50.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1166.318433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.318433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.697067 (E_RNA) where: Base-Base interactions energy: -847.507 where: short stacking energy: -336.144 Base-Backbone interact. energy: -2.287 local terms energy: -352.902656 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -81.348 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -103.929 Dist. restrs. and SS energy: 36.379 (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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1090.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.754250 (E_RNA) where: Base-Base interactions energy: -785.491 where: short stacking energy: -313.907 Base-Backbone interact. energy: 1.530 local terms energy: -344.792761 where: bonds (distance) C4'-P energy: -74.602 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -92.173 Dist. restrs. and SS energy: 38.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1118.383475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.383475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.754053 (E_RNA) where: Base-Base interactions energy: -807.999 where: short stacking energy: -343.835 Base-Backbone interact. energy: -0.583 local terms energy: -343.172118 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -75.093 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -102.514 Dist. restrs. and SS energy: 33.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1411.838032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.838032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.820724 (E_RNA) where: Base-Base interactions energy: -1025.739 where: short stacking energy: -438.646 Base-Backbone interact. energy: -1.341 local terms energy: -433.741121 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -84.365 flat angles P-C4'-P energy: -59.256 tors. eta vs tors. theta energy: -134.226 Dist. restrs. and SS energy: 48.983 (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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1423.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.575654 (E_RNA) where: Base-Base interactions energy: -1036.412 where: short stacking energy: -422.664 Base-Backbone interact. energy: -1.297 local terms energy: -435.866583 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -78.811 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -130.715 Dist. restrs. and SS energy: 49.839 (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: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1372.837109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.837109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.174817 (E_RNA) where: Base-Base interactions energy: -997.553 where: short stacking energy: -409.068 Base-Backbone interact. energy: 0.641 local terms energy: -426.263402 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -92.323 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -133.084 Dist. restrs. and SS energy: 50.338 (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: 487 Temperature: 1.050000 Total energy: -1344.624853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.624853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.970495 (E_RNA) where: Base-Base interactions energy: -979.099 where: short stacking energy: -400.176 Base-Backbone interact. energy: -3.780 local terms energy: -413.090907 where: bonds (distance) C4'-P energy: -85.195 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -124.446 Dist. restrs. and SS energy: 51.346 (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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1306.066782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.066782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.416720 (E_RNA) where: Base-Base interactions energy: -969.398 where: short stacking energy: -416.856 Base-Backbone interact. energy: 0.808 local terms energy: -388.826368 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -122.545 Dist. restrs. and SS energy: 51.350 (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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1239.415486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.415486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.033954 (E_RNA) where: Base-Base interactions energy: -910.618 where: short stacking energy: -362.455 Base-Backbone interact. energy: -0.042 local terms energy: -383.373690 where: bonds (distance) C4'-P energy: -67.471 bonds (distance) P-C4' energy: -80.584 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -117.496 Dist. restrs. and SS energy: 54.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1208.759363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.759363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.561723 (E_RNA) where: Base-Base interactions energy: -888.214 where: short stacking energy: -363.901 Base-Backbone interact. energy: -0.346 local terms energy: -374.001538 where: bonds (distance) C4'-P energy: -68.125 bonds (distance) P-C4' energy: -61.660 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 53.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1148.608228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.608228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.400438 (E_RNA) where: Base-Base interactions energy: -836.484 where: short stacking energy: -329.404 Base-Backbone interact. energy: 0.885 local terms energy: -354.801129 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -77.491 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -106.081 Dist. restrs. and SS energy: 41.792 (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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1100.454496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.454496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.640107 (E_RNA) where: Base-Base interactions energy: -805.005 where: short stacking energy: -326.826 Base-Backbone interact. energy: -1.748 local terms energy: -344.887118 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -95.382 Dist. restrs. and SS energy: 51.186 (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: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1083.443282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.443282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.954180 (E_RNA) where: Base-Base interactions energy: -797.484 where: short stacking energy: -328.662 Base-Backbone interact. energy: -2.383 local terms energy: -329.087233 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -104.158 Dist. restrs. and SS energy: 45.511 (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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1446.229187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.229187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.052590 (E_RNA) where: Base-Base interactions energy: -1050.406 where: short stacking energy: -432.584 Base-Backbone interact. energy: -0.763 local terms energy: -447.882926 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -99.639 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -138.306 Dist. restrs. and SS energy: 52.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1383.311671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.311671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.918081 (E_RNA) where: Base-Base interactions energy: -1006.634 where: short stacking energy: -426.578 Base-Backbone interact. energy: -2.340 local terms energy: -427.944044 where: bonds (distance) C4'-P energy: -73.802 bonds (distance) P-C4' energy: -74.688 flat angles C4'-P-C4' energy: -91.555 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -127.908 Dist. restrs. and SS energy: 53.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1366.548370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.548370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.265652 (E_RNA) where: Base-Base interactions energy: -1010.940 where: short stacking energy: -413.205 Base-Backbone interact. energy: -2.669 local terms energy: -399.655756 where: bonds (distance) C4'-P energy: -69.919 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -79.297 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -124.717 Dist. restrs. and SS energy: 46.717 (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: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1371.895759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.895759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.796568 (E_RNA) where: Base-Base interactions energy: -1005.857 where: short stacking energy: -404.788 Base-Backbone interact. energy: -1.390 local terms energy: -413.549362 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -68.573 flat angles C4'-P-C4' energy: -91.017 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -129.032 Dist. restrs. and SS energy: 48.901 (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: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1326.933358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.933358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.841960 (E_RNA) where: Base-Base interactions energy: -967.694 where: short stacking energy: -388.653 Base-Backbone interact. energy: -1.740 local terms energy: -408.407869 where: bonds (distance) C4'-P energy: -73.006 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -85.756 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -130.796 Dist. restrs. and SS energy: 50.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1294.659161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.659161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.455217 (E_RNA) where: Base-Base interactions energy: -954.192 where: short stacking energy: -391.248 Base-Backbone interact. energy: 0.910 local terms energy: -395.172772 where: bonds (distance) C4'-P energy: -67.173 bonds (distance) P-C4' energy: -77.500 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -121.036 Dist. restrs. and SS energy: 53.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1192.321073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.321073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.387119 (E_RNA) where: Base-Base interactions energy: -868.876 where: short stacking energy: -357.604 Base-Backbone interact. energy: -0.372 local terms energy: -370.139171 where: bonds (distance) C4'-P energy: -62.036 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -113.550 Dist. restrs. and SS energy: 47.066 (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: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1145.314317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.314317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.773100 (E_RNA) where: Base-Base interactions energy: -839.746 where: short stacking energy: -342.657 Base-Backbone interact. energy: -1.854 local terms energy: -337.172698 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -100.302 Dist. restrs. and SS energy: 33.459 (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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1064.623152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.623152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.213043 (E_RNA) where: Base-Base interactions energy: -763.019 where: short stacking energy: -319.734 Base-Backbone interact. energy: -1.689 local terms energy: -324.504684 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: 24.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1063.337734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.337734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.449649 (E_RNA) where: Base-Base interactions energy: -777.523 where: short stacking energy: -320.815 Base-Backbone interact. energy: -1.288 local terms energy: -325.638245 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -76.818 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -87.993 Dist. restrs. and SS energy: 41.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1438.118349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.118349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.306833 (E_RNA) where: Base-Base interactions energy: -1043.018 where: short stacking energy: -434.054 Base-Backbone interact. energy: -0.173 local terms energy: -445.115296 where: bonds (distance) C4'-P energy: -80.877 bonds (distance) P-C4' energy: -83.217 flat angles C4'-P-C4' energy: -90.343 flat angles P-C4'-P energy: -59.693 tors. eta vs tors. theta energy: -130.985 Dist. restrs. and SS energy: 50.188 (S_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: 489 Temperature: 0.950000 Total energy: -1396.098294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.098294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.799040 (E_RNA) where: Base-Base interactions energy: -988.951 where: short stacking energy: -396.395 Base-Backbone interact. energy: -0.307 local terms energy: -460.540900 where: bonds (distance) C4'-P energy: -82.784 bonds (distance) P-C4' energy: -83.652 flat angles C4'-P-C4' energy: -91.161 flat angles P-C4'-P energy: -68.147 tors. eta vs tors. theta energy: -134.797 Dist. restrs. and SS energy: 53.701 (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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1378.501610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.514854 (E_RNA) where: Base-Base interactions energy: -1016.112 where: short stacking energy: -421.099 Base-Backbone interact. energy: -1.268 local terms energy: -409.135308 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -86.348 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -130.639 Dist. restrs. and SS energy: 48.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1351.220330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.220330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.638864 (E_RNA) where: Base-Base interactions energy: -998.690 where: short stacking energy: -390.437 Base-Backbone interact. energy: -0.039 local terms energy: -400.909927 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -83.826 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -130.927 Dist. restrs. and SS energy: 48.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1312.170818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.170818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.299857 (E_RNA) where: Base-Base interactions energy: -952.822 where: short stacking energy: -389.272 Base-Backbone interact. energy: -1.179 local terms energy: -403.298575 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -75.525 flat angles C4'-P-C4' energy: -84.141 flat angles P-C4'-P energy: -59.153 tors. eta vs tors. theta energy: -119.624 Dist. restrs. and SS energy: 45.129 (S_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: 489 Temperature: 1.150000 Total energy: -1270.611244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.611244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.590062 (E_RNA) where: Base-Base interactions energy: -945.525 where: short stacking energy: -394.341 Base-Backbone interact. energy: -2.261 local terms energy: -376.804520 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -69.737 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -125.843 Dist. restrs. and SS energy: 53.979 (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: 489 Temperature: 1.200000 Total energy: -1231.686796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.686796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.835707 (E_RNA) where: Base-Base interactions energy: -888.878 where: short stacking energy: -346.257 Base-Backbone interact. energy: -0.840 local terms energy: -385.117797 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -86.052 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: 43.149 (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: 489 Temperature: 1.250000 Total energy: -1149.695595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.695595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.401851 (E_RNA) where: Base-Base interactions energy: -846.388 where: short stacking energy: -342.702 Base-Backbone interact. energy: -0.851 local terms energy: -337.162957 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -104.206 Dist. restrs. and SS energy: 34.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1145.870184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.870184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.397352 (E_RNA) where: Base-Base interactions energy: -826.854 where: short stacking energy: -329.567 Base-Backbone interact. energy: -2.037 local terms energy: -349.506276 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -106.455 Dist. restrs. and SS energy: 32.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1043.829112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.829112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.455243 (E_RNA) where: Base-Base interactions energy: -767.789 where: short stacking energy: -291.168 Base-Backbone interact. energy: -1.254 local terms energy: -313.412406 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -74.127 flat angles C4'-P-C4' energy: -66.738 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: 38.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1444.960128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.960128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.550110 (E_RNA) where: Base-Base interactions energy: -1052.226 where: short stacking energy: -443.312 Base-Backbone interact. energy: -2.690 local terms energy: -443.633973 where: bonds (distance) C4'-P energy: -79.733 bonds (distance) P-C4' energy: -73.310 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -65.709 tors. eta vs tors. theta energy: -138.216 Dist. restrs. and SS energy: 53.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1388.225955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.225955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.014734 (E_RNA) where: Base-Base interactions energy: -1037.953 where: short stacking energy: -418.647 Base-Backbone interact. energy: -1.904 local terms energy: -404.157663 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -85.115 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -132.679 Dist. restrs. and SS energy: 55.789 (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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1384.064806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.064806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.382190 (E_RNA) where: Base-Base interactions energy: -1009.267 where: short stacking energy: -415.929 Base-Backbone interact. energy: -3.580 local terms energy: -416.534793 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -72.262 flat angles C4'-P-C4' energy: -84.540 flat angles P-C4'-P energy: -57.193 tors. eta vs tors. theta energy: -131.556 Dist. restrs. and SS energy: 45.317 (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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1353.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.909822 (E_RNA) where: Base-Base interactions energy: -986.665 where: short stacking energy: -408.009 Base-Backbone interact. energy: -1.181 local terms energy: -418.063578 where: bonds (distance) C4'-P energy: -69.170 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -85.651 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -131.300 Dist. restrs. and SS energy: 52.304 (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: 490 Temperature: 1.100000 Total energy: -1309.108206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.108206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.334896 (E_RNA) where: Base-Base interactions energy: -955.776 where: short stacking energy: -380.195 Base-Backbone interact. energy: -2.237 local terms energy: -399.322021 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -81.201 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -125.099 Dist. restrs. and SS energy: 48.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1236.027940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.027940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.786244 (E_RNA) where: Base-Base interactions energy: -922.926 where: short stacking energy: -364.441 Base-Backbone interact. energy: -0.687 local terms energy: -362.173820 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -80.287 flat angles P-C4'-P energy: -54.129 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 49.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1246.805953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.984717 (E_RNA) where: Base-Base interactions energy: -919.279 where: short stacking energy: -382.840 Base-Backbone interact. energy: 0.660 local terms energy: -382.366361 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -111.770 Dist. restrs. and SS energy: 54.179 (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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1162.138928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.138928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.600184 (E_RNA) where: Base-Base interactions energy: -849.199 where: short stacking energy: -335.970 Base-Backbone interact. energy: -4.369 local terms energy: -349.032968 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -97.676 Dist. restrs. and SS energy: 40.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1146.963136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.963136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.358296 (E_RNA) where: Base-Base interactions energy: -835.313 where: short stacking energy: -331.018 Base-Backbone interact. energy: 1.707 local terms energy: -343.753071 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -70.325 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -110.974 Dist. restrs. and SS energy: 30.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1012.529462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.529462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.044381 (E_RNA) where: Base-Base interactions energy: -722.797 where: short stacking energy: -301.239 Base-Backbone interact. energy: 1.461 local terms energy: -321.708127 where: bonds (distance) C4'-P energy: -68.237 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -97.215 Dist. restrs. and SS energy: 30.515 (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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1440.363499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.363499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.168415 (E_RNA) where: Base-Base interactions energy: -1047.415 where: short stacking energy: -433.116 Base-Backbone interact. energy: -0.796 local terms energy: -444.957106 where: bonds (distance) C4'-P energy: -75.156 bonds (distance) P-C4' energy: -77.949 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -65.087 tors. eta vs tors. theta energy: -139.360 Dist. restrs. and SS energy: 52.805 (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: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1426.044207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.044207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.481607 (E_RNA) where: Base-Base interactions energy: -1049.710 where: short stacking energy: -423.449 Base-Backbone interact. energy: -4.598 local terms energy: -425.173985 where: bonds (distance) C4'-P energy: -76.419 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -85.093 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -132.488 Dist. restrs. and SS energy: 53.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1351.385642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.385642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.636824 (E_RNA) where: Base-Base interactions energy: -988.797 where: short stacking energy: -399.335 Base-Backbone interact. energy: -0.514 local terms energy: -412.325764 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -75.742 flat angles C4'-P-C4' energy: -80.013 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -126.355 Dist. restrs. and SS energy: 50.251 (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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1326.637409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.637409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.721810 (E_RNA) where: Base-Base interactions energy: -980.524 where: short stacking energy: -400.756 Base-Backbone interact. energy: -1.888 local terms energy: -398.310281 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -82.761 flat angles P-C4'-P energy: -58.640 tors. eta vs tors. theta energy: -120.616 Dist. restrs. and SS energy: 54.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1343.138693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.138693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.781385 (E_RNA) where: Base-Base interactions energy: -972.033 where: short stacking energy: -401.095 Base-Backbone interact. energy: -1.875 local terms energy: -417.873583 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -79.935 flat angles C4'-P-C4' energy: -90.962 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -126.962 Dist. restrs. and SS energy: 48.643 (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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1240.135113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.135113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.549171 (E_RNA) where: Base-Base interactions energy: -918.223 where: short stacking energy: -367.153 Base-Backbone interact. energy: 1.339 local terms energy: -373.664857 where: bonds (distance) C4'-P energy: -67.850 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -51.196 tors. eta vs tors. theta energy: -111.939 Dist. restrs. and SS energy: 50.414 (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: 491 Temperature: 1.200000 Total energy: -1200.924386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.924386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.049085 (E_RNA) where: Base-Base interactions energy: -892.743 where: short stacking energy: -365.567 Base-Backbone interact. energy: -1.672 local terms energy: -350.634350 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -83.139 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -105.707 Dist. restrs. and SS energy: 44.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1184.404526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.404526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.190909 (E_RNA) where: Base-Base interactions energy: -874.781 where: short stacking energy: -363.639 Base-Backbone interact. energy: 0.294 local terms energy: -346.704301 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -75.853 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -120.884 Dist. restrs. and SS energy: 36.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1110.967630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.967630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.256117 (E_RNA) where: Base-Base interactions energy: -808.708 where: short stacking energy: -320.973 Base-Backbone interact. energy: -3.560 local terms energy: -331.988092 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -69.501 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -92.917 Dist. restrs. and SS energy: 33.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -980.516122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.516122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.736328 (E_RNA) where: Base-Base interactions energy: -714.205 where: short stacking energy: -265.696 Base-Backbone interact. energy: -2.035 local terms energy: -311.495881 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: 47.220 (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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1432.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.269938 (E_RNA) where: Base-Base interactions energy: -1039.505 where: short stacking energy: -434.716 Base-Backbone interact. energy: -2.076 local terms energy: -445.688554 where: bonds (distance) C4'-P energy: -79.312 bonds (distance) P-C4' energy: -74.402 flat angles C4'-P-C4' energy: -94.440 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -137.091 Dist. restrs. and SS energy: 55.029 (S_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: 492 Temperature: 0.950000 Total energy: -1397.715161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.715161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.172166 (E_RNA) where: Base-Base interactions energy: -1024.086 where: short stacking energy: -411.683 Base-Backbone interact. energy: -3.026 local terms energy: -420.060138 where: bonds (distance) C4'-P energy: -80.043 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -57.913 tors. eta vs tors. theta energy: -130.354 Dist. restrs. and SS energy: 49.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1376.633768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.633768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.915709 (E_RNA) where: Base-Base interactions energy: -1022.604 where: short stacking energy: -431.132 Base-Backbone interact. energy: -1.054 local terms energy: -409.257832 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -71.284 flat angles C4'-P-C4' energy: -85.622 flat angles P-C4'-P energy: -61.164 tors. eta vs tors. theta energy: -124.569 Dist. restrs. and SS energy: 56.282 (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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1339.019267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.019267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.231014 (E_RNA) where: Base-Base interactions energy: -977.892 where: short stacking energy: -404.535 Base-Backbone interact. energy: -0.420 local terms energy: -406.918656 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -78.331 flat angles C4'-P-C4' energy: -83.528 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -121.481 Dist. restrs. and SS energy: 46.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1353.356594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.356594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.237383 (E_RNA) where: Base-Base interactions energy: -1010.301 where: short stacking energy: -408.984 Base-Backbone interact. energy: -1.860 local terms energy: -396.076257 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -76.412 flat angles P-C4'-P energy: -68.913 tors. eta vs tors. theta energy: -128.160 Dist. restrs. and SS energy: 54.881 (S_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: 492 Temperature: 1.150000 Total energy: -1262.576384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.576384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.006603 (E_RNA) where: Base-Base interactions energy: -903.721 where: short stacking energy: -369.766 Base-Backbone interact. energy: -2.543 local terms energy: -404.742219 where: bonds (distance) C4'-P energy: -67.471 bonds (distance) P-C4' energy: -79.455 flat angles C4'-P-C4' energy: -85.496 flat angles P-C4'-P energy: -56.630 tors. eta vs tors. theta energy: -115.690 Dist. restrs. and SS energy: 48.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1197.110291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.110291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.638466 (E_RNA) where: Base-Base interactions energy: -870.954 where: short stacking energy: -361.978 Base-Backbone interact. energy: -1.419 local terms energy: -359.264752 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -73.556 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -114.936 Dist. restrs. and SS energy: 34.528 (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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1185.178914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.178914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.780241 (E_RNA) where: Base-Base interactions energy: -882.245 where: short stacking energy: -352.684 Base-Backbone interact. energy: -1.345 local terms energy: -354.190295 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -112.575 Dist. restrs. and SS energy: 52.601 (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: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1073.222645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.222645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.929133 (E_RNA) where: Base-Base interactions energy: -780.291 where: short stacking energy: -330.883 Base-Backbone interact. energy: -0.745 local terms energy: -335.893099 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -92.348 Dist. restrs. and SS energy: 43.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -957.980274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.980274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.016926 (E_RNA) where: Base-Base interactions energy: -655.816 where: short stacking energy: -301.069 Base-Backbone interact. energy: -1.994 local terms energy: -330.207144 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: 30.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1441.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.135745 (E_RNA) where: Base-Base interactions energy: -1058.614 where: short stacking energy: -445.735 Base-Backbone interact. energy: -0.484 local terms energy: -437.037445 where: bonds (distance) C4'-P energy: -73.254 bonds (distance) P-C4' energy: -80.979 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -71.467 tors. eta vs tors. theta energy: -135.541 Dist. restrs. and SS energy: 54.919 (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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1406.634976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.634976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.548057 (E_RNA) where: Base-Base interactions energy: -1022.867 where: short stacking energy: -419.137 Base-Backbone interact. energy: -2.533 local terms energy: -433.148269 where: bonds (distance) C4'-P energy: -73.300 bonds (distance) P-C4' energy: -77.993 flat angles C4'-P-C4' energy: -94.725 flat angles P-C4'-P energy: -59.405 tors. eta vs tors. theta energy: -127.726 Dist. restrs. and SS energy: 51.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1367.738891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.738891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.296087 (E_RNA) where: Base-Base interactions energy: -997.368 where: short stacking energy: -407.390 Base-Backbone interact. energy: -0.290 local terms energy: -421.638505 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -83.264 flat angles C4'-P-C4' energy: -87.300 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -123.841 Dist. restrs. and SS energy: 51.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1359.513657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.513657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.718738 (E_RNA) where: Base-Base interactions energy: -968.839 where: short stacking energy: -418.063 Base-Backbone interact. energy: -1.429 local terms energy: -436.450371 where: bonds (distance) C4'-P energy: -76.387 bonds (distance) P-C4' energy: -74.740 flat angles C4'-P-C4' energy: -96.301 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -128.946 Dist. restrs. and SS energy: 47.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1318.853919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.853919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.848134 (E_RNA) where: Base-Base interactions energy: -971.034 where: short stacking energy: -384.162 Base-Backbone interact. energy: -1.989 local terms energy: -400.825192 where: bonds (distance) C4'-P energy: -70.554 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -81.511 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -124.845 Dist. restrs. and SS energy: 54.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1232.563436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.563436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.102000 (E_RNA) where: Base-Base interactions energy: -892.762 where: short stacking energy: -364.667 Base-Backbone interact. energy: 0.461 local terms energy: -377.801519 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -74.050 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -56.642 tors. eta vs tors. theta energy: -113.380 Dist. restrs. and SS energy: 37.539 (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: 493 Temperature: 1.200000 Total energy: -1228.736843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.736843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.410959 (E_RNA) where: Base-Base interactions energy: -900.638 where: short stacking energy: -364.680 Base-Backbone interact. energy: -0.171 local terms energy: -373.601915 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -73.347 flat angles C4'-P-C4' energy: -86.208 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -107.557 Dist. restrs. and SS energy: 45.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1201.176903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.176903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.902072 (E_RNA) where: Base-Base interactions energy: -893.996 where: short stacking energy: -352.777 Base-Backbone interact. energy: -2.611 local terms energy: -347.294442 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -111.738 Dist. restrs. and SS energy: 42.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1058.987037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.987037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.891538 (E_RNA) where: Base-Base interactions energy: -794.093 where: short stacking energy: -313.854 Base-Backbone interact. energy: -1.687 local terms energy: -311.111478 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -93.761 Dist. restrs. and SS energy: 47.905 (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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -973.779146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.779146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.327054 (E_RNA) where: Base-Base interactions energy: -683.921 where: short stacking energy: -293.352 Base-Backbone interact. energy: 3.200 local terms energy: -330.606207 where: bonds (distance) C4'-P energy: -69.651 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: 37.548 (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: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1425.369618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.369618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.392390 (E_RNA) where: Base-Base interactions energy: -1034.620 where: short stacking energy: -430.515 Base-Backbone interact. energy: -1.886 local terms energy: -440.886425 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -82.206 flat angles C4'-P-C4' energy: -87.441 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -129.640 Dist. restrs. and SS energy: 52.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1417.039862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.039862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.479405 (E_RNA) where: Base-Base interactions energy: -1038.737 where: short stacking energy: -431.128 Base-Backbone interact. energy: 3.867 local terms energy: -427.608764 where: bonds (distance) C4'-P energy: -74.972 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -89.378 flat angles P-C4'-P energy: -68.014 tors. eta vs tors. theta energy: -129.219 Dist. restrs. and SS energy: 45.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1369.544912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.544912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.246408 (E_RNA) where: Base-Base interactions energy: -992.290 where: short stacking energy: -402.697 Base-Backbone interact. energy: -0.957 local terms energy: -428.999475 where: bonds (distance) C4'-P energy: -80.737 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -95.754 flat angles P-C4'-P energy: -66.021 tors. eta vs tors. theta energy: -121.188 Dist. restrs. and SS energy: 52.701 (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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1333.694461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.694461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.586434 (E_RNA) where: Base-Base interactions energy: -967.159 where: short stacking energy: -389.078 Base-Backbone interact. energy: -1.806 local terms energy: -417.620942 where: bonds (distance) C4'-P energy: -71.524 bonds (distance) P-C4' energy: -86.127 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -121.709 Dist. restrs. and SS energy: 52.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1317.321741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.321741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.772921 (E_RNA) where: Base-Base interactions energy: -965.590 where: short stacking energy: -391.274 Base-Backbone interact. energy: -2.201 local terms energy: -406.981800 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -71.451 flat angles C4'-P-C4' energy: -82.314 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -128.790 Dist. restrs. and SS energy: 57.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1203.971630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.971630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.292951 (E_RNA) where: Base-Base interactions energy: -892.917 where: short stacking energy: -383.964 Base-Backbone interact. energy: -1.637 local terms energy: -349.738832 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -80.760 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -117.833 Dist. restrs. and SS energy: 40.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1250.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.249141 (E_RNA) where: Base-Base interactions energy: -908.168 where: short stacking energy: -374.517 Base-Backbone interact. energy: -0.678 local terms energy: -389.403344 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -86.031 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -108.308 Dist. restrs. and SS energy: 47.941 (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: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1222.413648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.413648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.765807 (E_RNA) where: Base-Base interactions energy: -905.404 where: short stacking energy: -377.113 Base-Backbone interact. energy: -1.295 local terms energy: -361.066381 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -69.501 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 45.352 (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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1088.169175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.169175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.838345 (E_RNA) where: Base-Base interactions energy: -788.379 where: short stacking energy: -306.316 Base-Backbone interact. energy: 0.011 local terms energy: -342.470977 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -75.486 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -95.075 Dist. restrs. and SS energy: 42.669 (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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -986.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.580707 (E_RNA) where: Base-Base interactions energy: -697.244 where: short stacking energy: -293.803 Base-Backbone interact. energy: 6.341 local terms energy: -325.677928 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -92.073 Dist. restrs. and SS energy: 30.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1436.433180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.433180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.984544 (E_RNA) where: Base-Base interactions energy: -1042.526 where: short stacking energy: -425.104 Base-Backbone interact. energy: -0.673 local terms energy: -445.785106 where: bonds (distance) C4'-P energy: -76.294 bonds (distance) P-C4' energy: -76.401 flat angles C4'-P-C4' energy: -94.925 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -133.997 Dist. restrs. and SS energy: 52.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1387.430434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.430434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.758629 (E_RNA) where: Base-Base interactions energy: -1019.827 where: short stacking energy: -424.522 Base-Backbone interact. energy: -1.393 local terms energy: -419.538584 where: bonds (distance) C4'-P energy: -69.890 bonds (distance) P-C4' energy: -77.923 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -124.082 Dist. restrs. and SS energy: 53.328 (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: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1385.311098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.311098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.312843 (E_RNA) where: Base-Base interactions energy: -1023.722 where: short stacking energy: -423.159 Base-Backbone interact. energy: -1.420 local terms energy: -418.171414 where: bonds (distance) C4'-P energy: -72.395 bonds (distance) P-C4' energy: -76.064 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -56.406 tors. eta vs tors. theta energy: -131.481 Dist. restrs. and SS energy: 58.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1339.347165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.347165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.131273 (E_RNA) where: Base-Base interactions energy: -982.538 where: short stacking energy: -402.818 Base-Backbone interact. energy: 0.073 local terms energy: -409.666182 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -75.533 flat angles C4'-P-C4' energy: -79.183 flat angles P-C4'-P energy: -56.970 tors. eta vs tors. theta energy: -123.544 Dist. restrs. and SS energy: 52.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1290.493177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.493177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.928781 (E_RNA) where: Base-Base interactions energy: -943.427 where: short stacking energy: -394.667 Base-Backbone interact. energy: -1.597 local terms energy: -392.904658 where: bonds (distance) C4'-P energy: -70.022 bonds (distance) P-C4' energy: -74.863 flat angles C4'-P-C4' energy: -82.641 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -122.979 Dist. restrs. and SS energy: 47.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1244.485011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.485011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.789421 (E_RNA) where: Base-Base interactions energy: -938.823 where: short stacking energy: -382.152 Base-Backbone interact. energy: -3.071 local terms energy: -350.895591 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -115.917 Dist. restrs. and SS energy: 48.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1187.678142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.678142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.192407 (E_RNA) where: Base-Base interactions energy: -885.063 where: short stacking energy: -356.048 Base-Backbone interact. energy: -0.142 local terms energy: -353.986610 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -103.246 Dist. restrs. and SS energy: 51.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1198.740574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.740574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.643360 (E_RNA) where: Base-Base interactions energy: -895.051 where: short stacking energy: -354.098 Base-Backbone interact. energy: -1.439 local terms energy: -348.153082 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -71.863 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -114.220 Dist. restrs. and SS energy: 45.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1089.898977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.898977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.986045 (E_RNA) where: Base-Base interactions energy: -815.109 where: short stacking energy: -319.977 Base-Backbone interact. energy: -1.934 local terms energy: -313.943549 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -64.141 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -92.945 Dist. restrs. and SS energy: 41.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -976.127127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.127127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.822414 (E_RNA) where: Base-Base interactions energy: -688.453 where: short stacking energy: -287.662 Base-Backbone interact. energy: -0.089 local terms energy: -316.279774 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -89.808 Dist. restrs. and SS energy: 28.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1433.643863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.643863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.410054 (E_RNA) where: Base-Base interactions energy: -1037.900 where: short stacking energy: -422.785 Base-Backbone interact. energy: -2.627 local terms energy: -441.882390 where: bonds (distance) C4'-P energy: -75.611 bonds (distance) P-C4' energy: -78.221 flat angles C4'-P-C4' energy: -92.478 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -134.593 Dist. restrs. and SS energy: 48.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1366.376818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.376818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.935665 (E_RNA) where: Base-Base interactions energy: -1006.579 where: short stacking energy: -400.619 Base-Backbone interact. energy: -1.086 local terms energy: -409.270451 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -76.364 flat angles C4'-P-C4' energy: -84.032 flat angles P-C4'-P energy: -58.637 tors. eta vs tors. theta energy: -124.391 Dist. restrs. and SS energy: 50.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1390.202645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.202645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.309619 (E_RNA) where: Base-Base interactions energy: -1016.702 where: short stacking energy: -417.373 Base-Backbone interact. energy: -1.798 local terms energy: -421.809920 where: bonds (distance) C4'-P energy: -68.287 bonds (distance) P-C4' energy: -71.385 flat angles C4'-P-C4' energy: -87.520 flat angles P-C4'-P energy: -63.453 tors. eta vs tors. theta energy: -131.165 Dist. restrs. and SS energy: 50.107 (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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1336.531016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.531016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.445244 (E_RNA) where: Base-Base interactions energy: -1009.263 where: short stacking energy: -401.936 Base-Backbone interact. energy: -0.193 local terms energy: -380.988921 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -67.096 flat angles C4'-P-C4' energy: -77.017 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -123.909 Dist. restrs. and SS energy: 53.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1297.423380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.423380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.270402 (E_RNA) where: Base-Base interactions energy: -930.118 where: short stacking energy: -400.923 Base-Backbone interact. energy: 2.300 local terms energy: -416.452137 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -88.968 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -130.526 Dist. restrs. and SS energy: 46.847 (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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1273.964745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.235307 (E_RNA) where: Base-Base interactions energy: -950.895 where: short stacking energy: -390.981 Base-Backbone interact. energy: -1.394 local terms energy: -366.946606 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -74.752 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -115.906 Dist. restrs. and SS energy: 45.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1210.138896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.138896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.857106 (E_RNA) where: Base-Base interactions energy: -894.782 where: short stacking energy: -357.947 Base-Backbone interact. energy: 0.407 local terms energy: -364.482928 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -112.354 Dist. restrs. and SS energy: 48.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1220.272682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.272682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.495546 (E_RNA) where: Base-Base interactions energy: -899.536 where: short stacking energy: -375.391 Base-Backbone interact. energy: 4.337 local terms energy: -366.297416 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -87.653 flat angles P-C4'-P energy: -54.179 tors. eta vs tors. theta energy: -112.820 Dist. restrs. and SS energy: 41.223 (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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1133.987452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.987452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.981807 (E_RNA) where: Base-Base interactions energy: -849.696 where: short stacking energy: -327.383 Base-Backbone interact. energy: -0.299 local terms energy: -320.986727 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -102.127 Dist. restrs. and SS energy: 36.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -970.316133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.316133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.581054 (E_RNA) where: Base-Base interactions energy: -676.473 where: short stacking energy: -280.925 Base-Backbone interact. energy: -0.675 local terms energy: -320.432377 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -75.026 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -85.767 Dist. restrs. and SS energy: 27.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1425.921939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.921939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.000182 (E_RNA) where: Base-Base interactions energy: -1039.421 where: short stacking energy: -424.976 Base-Backbone interact. energy: -1.502 local terms energy: -443.076556 where: bonds (distance) C4'-P energy: -74.497 bonds (distance) P-C4' energy: -78.809 flat angles C4'-P-C4' energy: -90.334 flat angles P-C4'-P energy: -66.798 tors. eta vs tors. theta energy: -132.638 Dist. restrs. and SS energy: 58.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1382.047156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.047156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.956301 (E_RNA) where: Base-Base interactions energy: -1030.944 where: short stacking energy: -411.686 Base-Backbone interact. energy: -2.041 local terms energy: -402.971399 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -82.072 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -116.036 Dist. restrs. and SS energy: 53.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1382.853537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.853537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.752365 (E_RNA) where: Base-Base interactions energy: -1026.645 where: short stacking energy: -408.477 Base-Backbone interact. energy: 0.580 local terms energy: -405.687795 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -63.013 tors. eta vs tors. theta energy: -125.841 Dist. restrs. and SS energy: 48.899 (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: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1358.255531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.255531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.703225 (E_RNA) where: Base-Base interactions energy: -1008.600 where: short stacking energy: -410.078 Base-Backbone interact. energy: -0.965 local terms energy: -403.138275 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -82.918 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -131.148 Dist. restrs. and SS energy: 54.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1285.600150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.600150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.464938 (E_RNA) where: Base-Base interactions energy: -954.583 where: short stacking energy: -379.783 Base-Backbone interact. energy: -1.019 local terms energy: -377.863483 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -86.258 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -117.643 Dist. restrs. and SS energy: 47.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1285.081979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.081979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.704497 (E_RNA) where: Base-Base interactions energy: -946.239 where: short stacking energy: -392.923 Base-Backbone interact. energy: 3.083 local terms energy: -385.549006 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -120.890 Dist. restrs. and SS energy: 43.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1247.161500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.161500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.211321 (E_RNA) where: Base-Base interactions energy: -949.911 where: short stacking energy: -388.969 Base-Backbone interact. energy: -0.195 local terms energy: -344.105531 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -118.294 Dist. restrs. and SS energy: 47.050 (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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1191.267642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.267642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.138559 (E_RNA) where: Base-Base interactions energy: -876.243 where: short stacking energy: -351.153 Base-Backbone interact. energy: -2.822 local terms energy: -362.073542 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -76.970 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -107.661 Dist. restrs. and SS energy: 49.871 (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: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1130.531101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.531101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.251656 (E_RNA) where: Base-Base interactions energy: -824.079 where: short stacking energy: -332.183 Base-Backbone interact. energy: -0.901 local terms energy: -338.271509 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -97.130 Dist. restrs. and SS energy: 32.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -978.603488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.603488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.362872 (E_RNA) where: Base-Base interactions energy: -692.954 where: short stacking energy: -292.446 Base-Backbone interact. energy: 2.630 local terms energy: -325.038379 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -56.147 tors. eta vs tors. theta energy: -89.706 Dist. restrs. and SS energy: 36.759 (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: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1425.786803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.786803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.790773 (E_RNA) where: Base-Base interactions energy: -1038.594 where: short stacking energy: -434.144 Base-Backbone interact. energy: -5.042 local terms energy: -440.155435 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -86.755 flat angles P-C4'-P energy: -63.753 tors. eta vs tors. theta energy: -136.499 Dist. restrs. and SS energy: 58.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1397.706546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.706546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.524909 (E_RNA) where: Base-Base interactions energy: -1025.392 where: short stacking energy: -415.108 Base-Backbone interact. energy: -1.209 local terms energy: -422.923985 where: bonds (distance) C4'-P energy: -78.455 bonds (distance) P-C4' energy: -73.232 flat angles C4'-P-C4' energy: -83.308 flat angles P-C4'-P energy: -62.927 tors. eta vs tors. theta energy: -125.003 Dist. restrs. and SS energy: 51.818 (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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1405.599488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.599488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.606070 (E_RNA) where: Base-Base interactions energy: -1018.407 where: short stacking energy: -403.666 Base-Backbone interact. energy: -3.143 local terms energy: -436.056642 where: bonds (distance) C4'-P energy: -69.223 bonds (distance) P-C4' energy: -78.085 flat angles C4'-P-C4' energy: -91.173 flat angles P-C4'-P energy: -67.306 tors. eta vs tors. theta energy: -130.269 Dist. restrs. and SS energy: 52.007 (S_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: 498 Temperature: 1.050000 Total energy: -1346.012023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.012023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.416837 (E_RNA) where: Base-Base interactions energy: -973.757 where: short stacking energy: -400.531 Base-Backbone interact. energy: -0.432 local terms energy: -421.228422 where: bonds (distance) C4'-P energy: -81.532 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -60.668 tors. eta vs tors. theta energy: -126.382 Dist. restrs. and SS energy: 49.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1279.778096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.778096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.545814 (E_RNA) where: Base-Base interactions energy: -920.806 where: short stacking energy: -374.997 Base-Backbone interact. energy: 0.450 local terms energy: -406.189126 where: bonds (distance) C4'-P energy: -70.307 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -69.788 tors. eta vs tors. theta energy: -118.252 Dist. restrs. and SS energy: 46.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1272.398443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.398443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.895445 (E_RNA) where: Base-Base interactions energy: -919.220 where: short stacking energy: -379.661 Base-Backbone interact. energy: -0.694 local terms energy: -398.982017 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -75.241 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -118.086 Dist. restrs. and SS energy: 46.497 (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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1272.330378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.330378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.750780 (E_RNA) where: Base-Base interactions energy: -955.255 where: short stacking energy: -403.196 Base-Backbone interact. energy: -0.727 local terms energy: -369.768562 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -73.165 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -125.625 Dist. restrs. and SS energy: 53.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1151.268477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.268477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.079274 (E_RNA) where: Base-Base interactions energy: -857.411 where: short stacking energy: -353.794 Base-Backbone interact. energy: -1.161 local terms energy: -341.507088 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -99.609 Dist. restrs. and SS energy: 48.811 (S_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: 498 Temperature: 1.300000 Total energy: -1141.300101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.300101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.562762 (E_RNA) where: Base-Base interactions energy: -846.349 where: short stacking energy: -327.925 Base-Backbone interact. energy: -1.529 local terms energy: -333.684637 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -76.280 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -97.614 Dist. restrs. and SS energy: 40.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1007.919220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.919220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.678867 (E_RNA) where: Base-Base interactions energy: -702.894 where: short stacking energy: -306.520 Base-Backbone interact. energy: -1.847 local terms energy: -344.937200 where: bonds (distance) C4'-P energy: -73.896 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -87.814 Dist. restrs. and SS energy: 41.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1434.552729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.552729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.994402 (E_RNA) where: Base-Base interactions energy: -1047.585 where: short stacking energy: -438.064 Base-Backbone interact. energy: -3.177 local terms energy: -440.231507 where: bonds (distance) C4'-P energy: -85.330 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -57.427 tors. eta vs tors. theta energy: -136.753 Dist. restrs. and SS energy: 56.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1413.920634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.920634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.737840 (E_RNA) where: Base-Base interactions energy: -1027.605 where: short stacking energy: -412.592 Base-Backbone interact. energy: -0.123 local terms energy: -433.010213 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -73.259 flat angles C4'-P-C4' energy: -88.596 flat angles P-C4'-P energy: -58.969 tors. eta vs tors. theta energy: -131.699 Dist. restrs. and SS energy: 46.817 (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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1403.723469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.723469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.466026 (E_RNA) where: Base-Base interactions energy: -1016.758 where: short stacking energy: -430.935 Base-Backbone interact. energy: -1.171 local terms energy: -439.537848 where: bonds (distance) C4'-P energy: -76.414 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -64.119 tors. eta vs tors. theta energy: -125.895 Dist. restrs. and SS energy: 53.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1343.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.144888 (E_RNA) where: Base-Base interactions energy: -993.272 where: short stacking energy: -410.598 Base-Backbone interact. energy: 0.107 local terms energy: -399.980104 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -82.611 flat angles P-C4'-P energy: -64.799 tors. eta vs tors. theta energy: -129.889 Dist. restrs. and SS energy: 49.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1317.770621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.770621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.536150 (E_RNA) where: Base-Base interactions energy: -955.019 where: short stacking energy: -412.755 Base-Backbone interact. energy: -1.369 local terms energy: -410.148213 where: bonds (distance) C4'-P energy: -83.050 bonds (distance) P-C4' energy: -74.185 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -129.280 Dist. restrs. and SS energy: 48.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1258.788198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.788198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.574765 (E_RNA) where: Base-Base interactions energy: -954.272 where: short stacking energy: -398.066 Base-Backbone interact. energy: -0.818 local terms energy: -357.484244 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -79.358 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -112.531 Dist. restrs. and SS energy: 53.787 (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: 499 Temperature: 1.200000 Total energy: -1234.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.213299 (E_RNA) where: Base-Base interactions energy: -921.303 where: short stacking energy: -382.003 Base-Backbone interact. energy: -1.377 local terms energy: -355.533138 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -112.648 Dist. restrs. and SS energy: 43.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1168.950374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.950374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.082970 (E_RNA) where: Base-Base interactions energy: -851.320 where: short stacking energy: -356.610 Base-Backbone interact. energy: -1.438 local terms energy: -348.325376 where: bonds (distance) C4'-P energy: -62.455 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: 32.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1109.137414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.137414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.155055 (E_RNA) where: Base-Base interactions energy: -792.894 where: short stacking energy: -324.743 Base-Backbone interact. energy: -1.114 local terms energy: -364.146233 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -78.946 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -98.564 Dist. restrs. and SS energy: 49.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1010.524819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.524819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.920322 (E_RNA) where: Base-Base interactions energy: -731.322 where: short stacking energy: -288.606 Base-Backbone interact. energy: 2.720 local terms energy: -311.319104 where: bonds (distance) C4'-P energy: -61.782 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -79.045 Dist. restrs. and SS energy: 29.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1430.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.866901 (E_RNA) where: Base-Base interactions energy: -1038.778 where: short stacking energy: -422.255 Base-Backbone interact. energy: -1.178 local terms energy: -432.911682 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -77.569 flat angles C4'-P-C4' energy: -87.039 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -134.206 Dist. restrs. and SS energy: 42.453 (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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1412.421298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.421298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.973743 (E_RNA) where: Base-Base interactions energy: -1038.663 where: short stacking energy: -405.650 Base-Backbone interact. energy: 0.055 local terms energy: -426.366218 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -64.902 tors. eta vs tors. theta energy: -131.901 Dist. restrs. and SS energy: 52.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1376.634167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.634167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.341859 (E_RNA) where: Base-Base interactions energy: -1003.750 where: short stacking energy: -420.219 Base-Backbone interact. energy: 0.050 local terms energy: -426.641701 where: bonds (distance) C4'-P energy: -74.898 bonds (distance) P-C4' energy: -77.317 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -62.102 tors. eta vs tors. theta energy: -130.618 Dist. restrs. and SS energy: 53.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1343.208075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.208075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.071685 (E_RNA) where: Base-Base interactions energy: -985.232 where: short stacking energy: -399.362 Base-Backbone interact. energy: -1.789 local terms energy: -410.051237 where: bonds (distance) C4'-P energy: -72.176 bonds (distance) P-C4' energy: -67.418 flat angles C4'-P-C4' energy: -85.914 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -136.311 Dist. restrs. and SS energy: 53.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1309.301133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.301133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.761851 (E_RNA) where: Base-Base interactions energy: -975.326 where: short stacking energy: -398.420 Base-Backbone interact. energy: -0.249 local terms energy: -386.186716 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -81.073 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -118.065 Dist. restrs. and SS energy: 52.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1285.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.896683 (E_RNA) where: Base-Base interactions energy: -936.364 where: short stacking energy: -389.146 Base-Backbone interact. energy: -1.431 local terms energy: -392.101550 where: bonds (distance) C4'-P energy: -67.278 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -60.406 tors. eta vs tors. theta energy: -121.036 Dist. restrs. and SS energy: 44.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1248.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.521629 (E_RNA) where: Base-Base interactions energy: -916.465 where: short stacking energy: -370.170 Base-Backbone interact. energy: -1.715 local terms energy: -376.341835 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -128.081 Dist. restrs. and SS energy: 45.957 (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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1173.532843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.532843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.815599 (E_RNA) where: Base-Base interactions energy: -858.123 where: short stacking energy: -351.104 Base-Backbone interact. energy: -1.239 local terms energy: -363.453811 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -79.832 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -114.248 Dist. restrs. and SS energy: 49.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1098.185619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.185619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.136662 (E_RNA) where: Base-Base interactions energy: -793.912 where: short stacking energy: -327.356 Base-Backbone interact. energy: 0.705 local terms energy: -352.930399 where: bonds (distance) C4'-P energy: -80.765 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -96.886 Dist. restrs. and SS energy: 47.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1011.429372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.429372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.415033 (E_RNA) where: Base-Base interactions energy: -720.744 where: short stacking energy: -297.323 Base-Backbone interact. energy: 1.731 local terms energy: -334.401669 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: 41.986 (S_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: 501 Temperature: 0.900000 Total energy: -1440.586740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.586740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.318449 (E_RNA) where: Base-Base interactions energy: -1031.352 where: short stacking energy: -407.955 Base-Backbone interact. energy: -2.845 local terms energy: -455.121206 where: bonds (distance) C4'-P energy: -88.614 bonds (distance) P-C4' energy: -83.564 flat angles C4'-P-C4' energy: -85.946 flat angles P-C4'-P energy: -64.438 tors. eta vs tors. theta energy: -132.560 Dist. restrs. and SS energy: 48.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1427.273534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.273534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.030298 (E_RNA) where: Base-Base interactions energy: -1045.342 where: short stacking energy: -409.372 Base-Backbone interact. energy: -2.695 local terms energy: -429.992771 where: bonds (distance) C4'-P energy: -71.653 bonds (distance) P-C4' energy: -76.984 flat angles C4'-P-C4' energy: -85.420 flat angles P-C4'-P energy: -63.968 tors. eta vs tors. theta energy: -131.968 Dist. restrs. and SS energy: 50.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1350.260878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.260878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.798063 (E_RNA) where: Base-Base interactions energy: -978.464 where: short stacking energy: -408.714 Base-Backbone interact. energy: -1.932 local terms energy: -422.402312 where: bonds (distance) C4'-P energy: -71.327 bonds (distance) P-C4' energy: -73.897 flat angles C4'-P-C4' energy: -88.127 flat angles P-C4'-P energy: -65.336 tors. eta vs tors. theta energy: -123.715 Dist. restrs. and SS energy: 52.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1333.518645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.518645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.665198 (E_RNA) where: Base-Base interactions energy: -973.335 where: short stacking energy: -396.578 Base-Backbone interact. energy: -0.754 local terms energy: -411.575648 where: bonds (distance) C4'-P energy: -71.924 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -87.858 flat angles P-C4'-P energy: -55.481 tors. eta vs tors. theta energy: -123.498 Dist. restrs. and SS energy: 52.147 (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: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1324.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.571130 (E_RNA) where: Base-Base interactions energy: -978.267 where: short stacking energy: -409.090 Base-Backbone interact. energy: 6.575 local terms energy: -403.879124 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -131.615 Dist. restrs. and SS energy: 50.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1273.921027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.921027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.043606 (E_RNA) where: Base-Base interactions energy: -936.237 where: short stacking energy: -395.010 Base-Backbone interact. energy: -0.940 local terms energy: -384.866543 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -56.212 tors. eta vs tors. theta energy: -129.034 Dist. restrs. and SS energy: 48.123 (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: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1247.341788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.341788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.667676 (E_RNA) where: Base-Base interactions energy: -928.064 where: short stacking energy: -365.272 Base-Backbone interact. energy: -2.200 local terms energy: -358.403323 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -115.948 Dist. restrs. and SS energy: 41.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1173.891833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.891833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.677884 (E_RNA) where: Base-Base interactions energy: -848.563 where: short stacking energy: -348.336 Base-Backbone interact. energy: -2.434 local terms energy: -361.680311 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -115.112 Dist. restrs. and SS energy: 38.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1094.008893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.008893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.013051 (E_RNA) where: Base-Base interactions energy: -787.149 where: short stacking energy: -326.741 Base-Backbone interact. energy: 0.959 local terms energy: -349.823280 where: bonds (distance) C4'-P energy: -68.909 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -103.024 Dist. restrs. and SS energy: 42.004 (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: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -974.305218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.305218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.528152 (E_RNA) where: Base-Base interactions energy: -726.172 where: short stacking energy: -298.642 Base-Backbone interact. energy: 2.964 local terms energy: -298.320271 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -87.933 Dist. restrs. and SS energy: 47.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 57555874 moves confirmed later: 62164236 all moves confirmed: 119720110 percent of confirmed moves: 14.965014 current total energy: -1421.684662 recalc. total energy: -1421.684662 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 53505128 moves confirmed later: 57196389 all moves confirmed: 110701517 percent of confirmed moves: 13.837690 current total energy: -1321.659869 recalc. total energy: -1321.659869 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 52707894 moves confirmed later: 56240262 all moves confirmed: 108948156 percent of confirmed moves: 13.618519 current total energy: -1281.008270 recalc. total energy: -1281.008270 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 53892775 moves confirmed later: 57608563 all moves confirmed: 111501338 percent of confirmed moves: 13.937667 current total energy: -1219.166335 recalc. total energy: -1219.166335 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 57666768 moves confirmed later: 62501145 all moves confirmed: 120167913 percent of confirmed moves: 15.020989 current total energy: -1212.197049 recalc. total energy: -1212.197049 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 59138814 moves confirmed later: 63991287 all moves confirmed: 123130101 percent of confirmed moves: 15.391263 current total energy: -1169.389587 recalc. total energy: -1169.389587 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 59667650 moves confirmed later: 64626896 all moves confirmed: 124294546 percent of confirmed moves: 15.536818 current total energy: -1090.262284 recalc. total energy: -1090.262284 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 61221378 moves confirmed later: 66545529 all moves confirmed: 127766907 percent of confirmed moves: 15.970863 current total energy: -1137.845603 recalc. total energy: -1137.845603 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 53035997 moves confirmed later: 56363735 all moves confirmed: 109399732 percent of confirmed moves: 13.674967 current total energy: -1038.317677 recalc. total energy: -1038.317677 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 60049776 moves confirmed later: 65190421 all moves confirmed: 125240197 percent of confirmed moves: 15.655025 current total energy: -843.084229 recalc. total energy: -843.084229 out arg RESULTS//1/zd-loot-c73a2cde_01 Time of doing 8000000 iterations: 25016.176 seconds