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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/S2-783cdf79/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S2-783cdf79/inputs/seq.fa: 1 curr_seq: _CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGAUCUCUAUCGUUUCUUACGGUAAAGAGAAGCCGGCUGUUCUGGGUCAUGACGAAGCGGCAUACUCCAAAAACCGUCGUGCCGUACUGGUAUACUAAGAGAGUCACAUGAUUAGUAGCUUCAGAUCUCACCUGUU 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((..(......(((((((........))))))).....)..))).......(..(.(..(..(.........((.((((((..((.((...........)).))..))))).).))........)..)..).)..)_ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 88, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 87, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 85, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 84, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 81, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 80, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 78, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 77, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 76, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 74, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 73, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 63, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 60, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 57, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 55, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 52, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 136 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (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: 1 Temperature: 1.350000 Total energy: -548.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873003 (E_RNA) where: Base-Base interactions energy: -15.496 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -707.237190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.237190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.237190 (E_RNA) where: Base-Base interactions energy: -308.915 where: short stacking energy: -305.245 Base-Backbone interact. energy: 0.472 local terms energy: -398.793703 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -85.523 flat angles C4'-P-C4' energy: -84.072 flat angles P-C4'-P energy: -61.864 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -667.235969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.235969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.235969 (E_RNA) where: Base-Base interactions energy: -278.203 where: short stacking energy: -277.380 Base-Backbone interact. energy: 0.994 local terms energy: -390.026457 where: bonds (distance) C4'-P energy: -81.018 bonds (distance) P-C4' energy: -92.902 flat angles C4'-P-C4' energy: -93.232 flat angles P-C4'-P energy: -61.489 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -607.619932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619932 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -229.116 Base-Backbone interact. energy: 0.603 local terms energy: -368.812902 where: bonds (distance) C4'-P energy: -87.571 bonds (distance) P-C4' energy: -89.272 flat angles C4'-P-C4' energy: -86.598 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -564.375033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.375033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375033 (E_RNA) where: Base-Base interactions energy: -31.460 where: short stacking energy: -31.460 Base-Backbone interact. energy: -0.000 local terms energy: -532.915178 where: bonds (distance) C4'-P energy: -132.990 bonds (distance) P-C4' energy: -123.455 flat angles C4'-P-C4' energy: -100.292 flat angles P-C4'-P energy: -115.026 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -562.961370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961370 (E_RNA) where: Base-Base interactions energy: -33.491 where: short stacking energy: -33.491 Base-Backbone interact. energy: -0.000 local terms energy: -529.469803 where: bonds (distance) C4'-P energy: -132.137 bonds (distance) P-C4' energy: -120.713 flat angles C4'-P-C4' energy: -100.350 flat angles P-C4'-P energy: -114.714 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -563.069410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069410 (E_RNA) where: Base-Base interactions energy: -62.519 where: short stacking energy: -62.519 Base-Backbone interact. energy: -0.000 local terms energy: -500.550184 where: bonds (distance) C4'-P energy: -119.223 bonds (distance) P-C4' energy: -101.255 flat angles C4'-P-C4' energy: -102.809 flat angles P-C4'-P energy: -110.195 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -562.643722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643722 (E_RNA) where: Base-Base interactions energy: -33.474 where: short stacking energy: -33.474 Base-Backbone interact. energy: -0.000 local terms energy: -529.169543 where: bonds (distance) C4'-P energy: -132.137 bonds (distance) P-C4' energy: -120.713 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -114.630 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -563.124220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124220 (E_RNA) where: Base-Base interactions energy: -78.136 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.000 local terms energy: -484.987588 where: bonds (distance) C4'-P energy: -116.127 bonds (distance) P-C4' energy: -98.902 flat angles C4'-P-C4' energy: -99.566 flat angles P-C4'-P energy: -106.721 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -561.513817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513817 (E_RNA) where: Base-Base interactions energy: -32.844 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.000 local terms energy: -528.669713 where: bonds (distance) C4'-P energy: -131.781 bonds (distance) P-C4' energy: -120.713 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -114.630 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.350000 Total energy: -562.051820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051820 (E_RNA) where: Base-Base interactions energy: -33.718 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.000 local terms energy: -528.333829 where: bonds (distance) C4'-P energy: -131.781 bonds (distance) P-C4' energy: -120.713 flat angles C4'-P-C4' energy: -99.995 flat angles P-C4'-P energy: -114.630 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -755.356776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.356776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.356776 (E_RNA) where: Base-Base interactions energy: -343.742 where: short stacking energy: -335.389 Base-Backbone interact. energy: -0.746 local terms energy: -410.869049 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -93.093 flat angles C4'-P-C4' energy: -96.171 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -88.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -698.036394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.036394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.036394 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -273.833 Base-Backbone interact. energy: 1.105 local terms energy: -375.520489 where: bonds (distance) C4'-P energy: -87.072 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -94.171 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -653.521850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.521850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.521850 (E_RNA) where: Base-Base interactions energy: -320.802 where: short stacking energy: -233.095 Base-Backbone interact. energy: 0.816 local terms energy: -333.536328 where: bonds (distance) C4'-P energy: -97.948 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -75.706 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -574.275370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.275370 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -204.839 Base-Backbone interact. energy: -3.020 local terms energy: -327.656626 where: bonds (distance) C4'-P energy: -74.685 bonds (distance) P-C4' energy: -85.879 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -59.727 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -559.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007849 (E_RNA) where: Base-Base interactions energy: -257.005 where: short stacking energy: -175.456 Base-Backbone interact. energy: -1.412 local terms energy: -300.591166 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -79.294 flat angles C4'-P-C4' energy: -84.809 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -479.576029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.576029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.576029 (E_RNA) where: Base-Base interactions energy: -204.061 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.315 local terms energy: -275.200481 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -73.921 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -494.246560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.246560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.246560 (E_RNA) where: Base-Base interactions energy: -236.994 where: short stacking energy: -133.964 Base-Backbone interact. energy: -2.058 local terms energy: -255.194784 where: bonds (distance) C4'-P energy: -76.978 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -421.644616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.644616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.644616 (E_RNA) where: Base-Base interactions energy: -150.798 where: short stacking energy: -141.945 Base-Backbone interact. energy: 0.174 local terms energy: -271.020560 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -83.058 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -377.460376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460376 (E_RNA) where: Base-Base interactions energy: -126.795 where: short stacking energy: -124.177 Base-Backbone interact. energy: 1.812 local terms energy: -252.478115 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -71.179 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.350000 Total energy: -365.056899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.056899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.656899 (E_RNA) where: Base-Base interactions energy: -131.952 where: short stacking energy: -99.328 Base-Backbone interact. energy: 3.624 local terms energy: -222.328159 where: bonds (distance) C4'-P energy: -75.528 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: 18.421 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -818.596926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.596926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.596926 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -314.817 Base-Backbone interact. energy: -0.924 local terms energy: -393.261999 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -93.111 flat angles C4'-P-C4' energy: -93.370 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -71.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -703.928842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.928842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.928842 (E_RNA) where: Base-Base interactions energy: -339.646 where: short stacking energy: -298.166 Base-Backbone interact. energy: 1.916 local terms energy: -366.199392 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -91.857 flat angles C4'-P-C4' energy: -80.067 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -749.406906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.406906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.406906 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -257.867 Base-Backbone interact. energy: -0.798 local terms energy: -359.657529 where: bonds (distance) C4'-P energy: -89.835 bonds (distance) P-C4' energy: -82.719 flat angles C4'-P-C4' energy: -83.966 flat angles P-C4'-P energy: -52.421 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -623.781439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.781439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.781439 (E_RNA) where: Base-Base interactions energy: -317.162 where: short stacking energy: -241.137 Base-Backbone interact. energy: 4.763 local terms energy: -311.382501 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -93.206 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -650.826944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.826944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.826944 (E_RNA) where: Base-Base interactions energy: -321.336 where: short stacking energy: -229.164 Base-Backbone interact. energy: 0.088 local terms energy: -329.578489 where: bonds (distance) C4'-P energy: -83.332 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -80.403 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -466.253595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.253595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253595 (E_RNA) where: Base-Base interactions energy: -186.300 where: short stacking energy: -166.375 Base-Backbone interact. energy: 1.776 local terms energy: -281.729281 where: bonds (distance) C4'-P energy: -73.207 bonds (distance) P-C4' energy: -80.153 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -585.914377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.914377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914377 (E_RNA) where: Base-Base interactions energy: -284.771 where: short stacking energy: -158.698 Base-Backbone interact. energy: -2.314 local terms energy: -280.829981 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -87.621 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -466.929938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.929938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.929938 (E_RNA) where: Base-Base interactions energy: -219.501 where: short stacking energy: -150.706 Base-Backbone interact. energy: -1.499 local terms energy: -245.930510 where: bonds (distance) C4'-P energy: -75.951 bonds (distance) P-C4' energy: -74.965 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -447.153686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.153686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.353686 (E_RNA) where: Base-Base interactions energy: -178.583 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.151 local terms energy: -239.619587 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: -28.800 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -366.246016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.046016 (E_RNA) where: Base-Base interactions energy: -139.187 where: short stacking energy: -105.271 Base-Backbone interact. energy: 1.790 local terms energy: -221.648983 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -80.402 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: 11.215 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -901.680533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.680533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.680533 (E_RNA) where: Base-Base interactions energy: -477.448 where: short stacking energy: -313.666 Base-Backbone interact. energy: 0.999 local terms energy: -425.232291 where: bonds (distance) C4'-P energy: -95.988 bonds (distance) P-C4' energy: -92.713 flat angles C4'-P-C4' energy: -90.658 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -88.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -806.017274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.017274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.017274 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -277.054 Base-Backbone interact. energy: -2.291 local terms energy: -360.742457 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -79.832 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.000000 Total energy: -671.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.114802 (E_RNA) where: Base-Base interactions energy: -320.579 where: short stacking energy: -264.794 Base-Backbone interact. energy: 0.888 local terms energy: -351.423595 where: bonds (distance) C4'-P energy: -70.263 bonds (distance) P-C4' energy: -78.673 flat angles C4'-P-C4' energy: -83.850 flat angles P-C4'-P energy: -58.607 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -696.332210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.332210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.532210 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -209.031 Base-Backbone interact. energy: -1.261 local terms energy: -328.564947 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -78.832 flat angles C4'-P-C4' energy: -88.635 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -623.019345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.019345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.019345 (E_RNA) where: Base-Base interactions energy: -323.447 where: short stacking energy: -179.827 Base-Backbone interact. energy: -0.073 local terms energy: -299.499750 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -80.620 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -687.542704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.542704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.742704 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -179.891 Base-Backbone interact. energy: -0.335 local terms energy: -305.357861 where: bonds (distance) C4'-P energy: -72.683 bonds (distance) P-C4' energy: -78.786 flat angles C4'-P-C4' energy: -75.685 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -454.390090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.390090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.390090 (E_RNA) where: Base-Base interactions energy: -186.834 where: short stacking energy: -155.026 Base-Backbone interact. energy: -2.508 local terms energy: -265.047502 where: bonds (distance) C4'-P energy: -74.133 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -471.790749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.790749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.790749 (E_RNA) where: Base-Base interactions energy: -192.294 where: short stacking energy: -146.244 Base-Backbone interact. energy: -2.698 local terms energy: -276.798890 where: bonds (distance) C4'-P energy: -77.208 bonds (distance) P-C4' energy: -82.239 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -540.663404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.663404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.263404 (E_RNA) where: Base-Base interactions energy: -263.241 where: short stacking energy: -135.806 Base-Backbone interact. energy: 0.123 local terms energy: -227.145789 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -369.924586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.924586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.724586 (E_RNA) where: Base-Base interactions energy: -115.546 where: short stacking energy: -82.111 Base-Backbone interact. energy: -1.288 local terms energy: -236.890997 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -83.037 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: 21.816 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -927.380758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.380758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.380758 (E_RNA) where: Base-Base interactions energy: -501.950 where: short stacking energy: -359.271 Base-Backbone interact. energy: -0.934 local terms energy: -424.496456 where: bonds (distance) C4'-P energy: -90.174 bonds (distance) P-C4' energy: -87.021 flat angles C4'-P-C4' energy: -94.055 flat angles P-C4'-P energy: -59.693 tors. eta vs tors. theta energy: -93.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -874.016050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.016050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.016050 (E_RNA) where: Base-Base interactions energy: -495.336 where: short stacking energy: -261.551 Base-Backbone interact. energy: -2.944 local terms energy: -375.736435 where: bonds (distance) C4'-P energy: -87.028 bonds (distance) P-C4' energy: -85.248 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -59.759 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -843.507423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.507423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.507423 (E_RNA) where: Base-Base interactions energy: -473.520 where: short stacking energy: -283.372 Base-Backbone interact. energy: -3.666 local terms energy: -357.321921 where: bonds (distance) C4'-P energy: -87.258 bonds (distance) P-C4' energy: -89.144 flat angles C4'-P-C4' energy: -72.243 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -652.328935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.328935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.328935 (E_RNA) where: Base-Base interactions energy: -293.752 where: short stacking energy: -237.272 Base-Backbone interact. energy: -0.996 local terms energy: -357.580913 where: bonds (distance) C4'-P energy: -82.821 bonds (distance) P-C4' energy: -95.989 flat angles C4'-P-C4' energy: -72.745 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -869.293717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.293717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.293717 (E_RNA) where: Base-Base interactions energy: -513.537 where: short stacking energy: -254.165 Base-Backbone interact. energy: -1.252 local terms energy: -309.504626 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -53.826 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -619.001334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.001334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.001334 (E_RNA) where: Base-Base interactions energy: -292.011 where: short stacking energy: -198.907 Base-Backbone interact. energy: -0.892 local terms energy: -326.097501 where: bonds (distance) C4'-P energy: -86.504 bonds (distance) P-C4' energy: -80.781 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -537.727508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727508 (E_RNA) where: Base-Base interactions energy: -269.361 where: short stacking energy: -187.967 Base-Backbone interact. energy: 0.036 local terms energy: -268.401679 where: bonds (distance) C4'-P energy: -81.241 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -459.395883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.395883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.395883 (E_RNA) where: Base-Base interactions energy: -227.910 where: short stacking energy: -118.844 Base-Backbone interact. energy: -1.522 local terms energy: -229.963744 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: 19.249 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -534.598628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.598628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.998628 (E_RNA) where: Base-Base interactions energy: -232.992 where: short stacking energy: -145.385 Base-Backbone interact. energy: -1.669 local terms energy: -251.337362 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -72.298 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -396.515086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.515086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.715086 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -108.898 Base-Backbone interact. energy: -1.709 local terms energy: -218.398062 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -70.317 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: 7.624 Dist. restrs. and SS energy: -19.800 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -989.388325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.388325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.388325 (E_RNA) where: Base-Base interactions energy: -585.530 where: short stacking energy: -366.784 Base-Backbone interact. energy: 0.281 local terms energy: -404.139697 where: bonds (distance) C4'-P energy: -83.082 bonds (distance) P-C4' energy: -88.691 flat angles C4'-P-C4' energy: -84.365 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -97.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -901.919358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.919358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.919358 (E_RNA) where: Base-Base interactions energy: -528.342 where: short stacking energy: -294.680 Base-Backbone interact. energy: -2.828 local terms energy: -370.749639 where: bonds (distance) C4'-P energy: -76.004 bonds (distance) P-C4' energy: -86.293 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -911.928391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.928391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.928391 (E_RNA) where: Base-Base interactions energy: -522.524 where: short stacking energy: -291.444 Base-Backbone interact. energy: -1.085 local terms energy: -388.319033 where: bonds (distance) C4'-P energy: -85.807 bonds (distance) P-C4' energy: -86.408 flat angles C4'-P-C4' energy: -93.411 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1014.341196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.341196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.741196 (E_RNA) where: Base-Base interactions energy: -568.953 where: short stacking energy: -294.279 Base-Backbone interact. energy: -1.347 local terms energy: -395.440878 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -91.537 flat angles C4'-P-C4' energy: -88.016 flat angles P-C4'-P energy: -61.442 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -646.258732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.258732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.258732 (E_RNA) where: Base-Base interactions energy: -320.478 where: short stacking energy: -206.471 Base-Backbone interact. energy: 3.305 local terms energy: -329.085894 where: bonds (distance) C4'-P energy: -80.903 bonds (distance) P-C4' energy: -90.611 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -51.872 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -591.109820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109820 (E_RNA) where: Base-Base interactions energy: -279.769 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.562 local terms energy: -310.779303 where: bonds (distance) C4'-P energy: -85.932 bonds (distance) P-C4' energy: -87.123 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -592.191136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991136 (E_RNA) where: Base-Base interactions energy: -304.793 where: short stacking energy: -198.658 Base-Backbone interact. energy: -0.221 local terms energy: -279.977866 where: bonds (distance) C4'-P energy: -70.392 bonds (distance) P-C4' energy: -76.367 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -613.957624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.957624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357624 (E_RNA) where: Base-Base interactions energy: -285.082 where: short stacking energy: -172.412 Base-Backbone interact. energy: 0.549 local terms energy: -280.824224 where: bonds (distance) C4'-P energy: -90.972 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -447.995854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.995854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.995854 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -135.846 Base-Backbone interact. energy: 2.294 local terms energy: -254.056049 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.350000 Total energy: -401.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.999439 (E_RNA) where: Base-Base interactions energy: -150.494 where: short stacking energy: -98.546 Base-Backbone interact. energy: -3.801 local terms energy: -220.704472 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: 18.257 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1003.367997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.367997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.367997 (E_RNA) where: Base-Base interactions energy: -562.499 where: short stacking energy: -337.615 Base-Backbone interact. energy: -0.771 local terms energy: -440.098132 where: bonds (distance) C4'-P energy: -92.505 bonds (distance) P-C4' energy: -93.710 flat angles C4'-P-C4' energy: -93.627 flat angles P-C4'-P energy: -62.624 tors. eta vs tors. theta energy: -97.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -960.281387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.281387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.281387 (E_RNA) where: Base-Base interactions energy: -586.733 where: short stacking energy: -299.915 Base-Backbone interact. energy: -2.709 local terms energy: -370.839226 where: bonds (distance) C4'-P energy: -83.097 bonds (distance) P-C4' energy: -85.727 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1045.351746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.351746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.551746 (E_RNA) where: Base-Base interactions energy: -605.421 where: short stacking energy: -291.928 Base-Backbone interact. energy: 1.658 local terms energy: -376.788401 where: bonds (distance) C4'-P energy: -84.427 bonds (distance) P-C4' energy: -89.414 flat angles C4'-P-C4' energy: -88.890 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -887.389335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.389335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.589335 (E_RNA) where: Base-Base interactions energy: -532.855 where: short stacking energy: -288.319 Base-Backbone interact. energy: -1.705 local terms energy: -351.029831 where: bonds (distance) C4'-P energy: -77.852 bonds (distance) P-C4' energy: -92.518 flat angles C4'-P-C4' energy: -69.067 flat angles P-C4'-P energy: -49.131 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -700.258827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.258827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.258827 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -244.316 Base-Backbone interact. energy: -1.736 local terms energy: -311.121898 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -608.434525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634525 (E_RNA) where: Base-Base interactions energy: -307.087 where: short stacking energy: -188.012 Base-Backbone interact. energy: -0.417 local terms energy: -299.131067 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -82.241 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -604.168948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768948 (E_RNA) where: Base-Base interactions energy: -310.749 where: short stacking energy: -186.557 Base-Backbone interact. energy: -1.151 local terms energy: -277.869403 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: -14.400 (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: 8 Temperature: 1.250000 Total energy: -589.034979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234979 (E_RNA) where: Base-Base interactions energy: -278.936 where: short stacking energy: -177.464 Base-Backbone interact. energy: 3.820 local terms energy: -267.118919 where: bonds (distance) C4'-P energy: -77.564 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -490.443229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.443229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043229 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -154.024 Base-Backbone interact. energy: 5.013 local terms energy: -227.345414 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -437.920334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.920334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.320334 (E_RNA) where: Base-Base interactions energy: -164.072 where: short stacking energy: -105.114 Base-Backbone interact. energy: 0.511 local terms energy: -243.760045 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: 4.838 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1004.573907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.773907 (E_RNA) where: Base-Base interactions energy: -567.875 where: short stacking energy: -329.181 Base-Backbone interact. energy: 0.612 local terms energy: -435.511003 where: bonds (distance) C4'-P energy: -79.405 bonds (distance) P-C4' energy: -100.790 flat angles C4'-P-C4' energy: -103.358 flat angles P-C4'-P energy: -63.434 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1118.181834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.181834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.181834 (E_RNA) where: Base-Base interactions energy: -642.685 where: short stacking energy: -321.231 Base-Backbone interact. energy: -0.290 local terms energy: -412.206693 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -97.141 flat angles C4'-P-C4' energy: -95.353 flat angles P-C4'-P energy: -62.262 tors. eta vs tors. theta energy: -80.714 Dist. restrs. and SS energy: -63.000 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -974.118674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.118674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.118674 (E_RNA) where: Base-Base interactions energy: -603.382 where: short stacking energy: -284.944 Base-Backbone interact. energy: -1.298 local terms energy: -369.438563 where: bonds (distance) C4'-P energy: -75.196 bonds (distance) P-C4' energy: -88.498 flat angles C4'-P-C4' energy: -94.822 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -898.016504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.016504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.016504 (E_RNA) where: Base-Base interactions energy: -538.696 where: short stacking energy: -299.863 Base-Backbone interact. energy: -0.832 local terms energy: -349.488682 where: bonds (distance) C4'-P energy: -78.803 bonds (distance) P-C4' energy: -73.599 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -77.392 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -781.594843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.594843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.594843 (E_RNA) where: Base-Base interactions energy: -468.005 where: short stacking energy: -241.154 Base-Backbone interact. energy: 1.216 local terms energy: -314.805108 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -77.544 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -688.447593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.447593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.047593 (E_RNA) where: Base-Base interactions energy: -366.370 where: short stacking energy: -199.304 Base-Backbone interact. energy: -1.097 local terms energy: -306.580076 where: bonds (distance) C4'-P energy: -72.197 bonds (distance) P-C4' energy: -84.110 flat angles C4'-P-C4' energy: -69.159 flat angles P-C4'-P energy: -55.202 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: -14.400 (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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -553.906922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906922 (E_RNA) where: Base-Base interactions energy: -259.165 where: short stacking energy: -166.291 Base-Backbone interact. energy: -1.711 local terms energy: -293.031221 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -68.771 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -541.515872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.515872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.315872 (E_RNA) where: Base-Base interactions energy: -242.984 where: short stacking energy: -131.507 Base-Backbone interact. energy: -2.666 local terms energy: -261.666319 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -79.000 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -633.224595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.224595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024595 (E_RNA) where: Base-Base interactions energy: -278.416 where: short stacking energy: -144.842 Base-Backbone interact. energy: 6.811 local terms energy: -282.418826 where: bonds (distance) C4'-P energy: -72.033 bonds (distance) P-C4' energy: -72.173 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -481.386644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.986644 (E_RNA) where: Base-Base interactions energy: -201.617 where: short stacking energy: -111.539 Base-Backbone interact. energy: 4.801 local terms energy: -234.170879 where: bonds (distance) C4'-P energy: -78.503 bonds (distance) P-C4' energy: -69.731 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -45.100 tors. eta vs tors. theta energy: 9.691 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1188.678941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.678941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.678941 (E_RNA) where: Base-Base interactions energy: -708.410 where: short stacking energy: -351.266 Base-Backbone interact. energy: 2.332 local terms energy: -419.601588 where: bonds (distance) C4'-P energy: -86.697 bonds (distance) P-C4' energy: -86.320 flat angles C4'-P-C4' energy: -95.550 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -84.981 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -987.692829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.692829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.892829 (E_RNA) where: Base-Base interactions energy: -583.722 where: short stacking energy: -335.146 Base-Backbone interact. energy: 0.249 local terms energy: -402.419774 where: bonds (distance) C4'-P energy: -83.108 bonds (distance) P-C4' energy: -93.209 flat angles C4'-P-C4' energy: -88.813 flat angles P-C4'-P energy: -57.687 tors. eta vs tors. theta energy: -79.603 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -950.469151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.469151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.669151 (E_RNA) where: Base-Base interactions energy: -543.198 where: short stacking energy: -308.365 Base-Backbone interact. energy: -2.125 local terms energy: -394.345577 where: bonds (distance) C4'-P energy: -77.779 bonds (distance) P-C4' energy: -85.232 flat angles C4'-P-C4' energy: -92.725 flat angles P-C4'-P energy: -64.220 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -903.579042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.579042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.579042 (E_RNA) where: Base-Base interactions energy: -547.959 where: short stacking energy: -246.025 Base-Backbone interact. energy: -1.912 local terms energy: -353.708528 where: bonds (distance) C4'-P energy: -91.044 bonds (distance) P-C4' energy: -78.175 flat angles C4'-P-C4' energy: -77.719 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -60.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -816.513339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.513339 (E_RNA) where: Base-Base interactions energy: -456.872 where: short stacking energy: -252.501 Base-Backbone interact. energy: -0.446 local terms energy: -359.194965 where: bonds (distance) C4'-P energy: -83.196 bonds (distance) P-C4' energy: -86.173 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -771.975230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.975230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.175230 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -246.204 Base-Backbone interact. energy: -0.078 local terms energy: -345.238656 where: bonds (distance) C4'-P energy: -82.713 bonds (distance) P-C4' energy: -79.182 flat angles C4'-P-C4' energy: -76.957 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -602.809245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.809245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209245 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -153.222 Base-Backbone interact. energy: -1.034 local terms energy: -302.962649 where: bonds (distance) C4'-P energy: -80.426 bonds (distance) P-C4' energy: -75.902 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -71.226 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -519.876170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.876170 (E_RNA) where: Base-Base interactions energy: -254.789 where: short stacking energy: -175.246 Base-Backbone interact. energy: 5.702 local terms energy: -270.789675 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -661.416964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.416964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.416964 (E_RNA) where: Base-Base interactions energy: -322.266 where: short stacking energy: -166.754 Base-Backbone interact. energy: 6.703 local terms energy: -246.853722 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -87.984 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: -99.000 (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: 10 Temperature: 1.350000 Total energy: -489.312254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.912254 (E_RNA) where: Base-Base interactions energy: -181.306 where: short stacking energy: -116.324 Base-Backbone interact. energy: -1.104 local terms energy: -265.502634 where: bonds (distance) C4'-P energy: -82.654 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1212.409609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.409609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.609609 (E_RNA) where: Base-Base interactions energy: -721.563 where: short stacking energy: -363.740 Base-Backbone interact. energy: -4.171 local terms energy: -421.875663 where: bonds (distance) C4'-P energy: -84.589 bonds (distance) P-C4' energy: -84.161 flat angles C4'-P-C4' energy: -98.885 flat angles P-C4'-P energy: -68.482 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1002.587082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.587082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.987082 (E_RNA) where: Base-Base interactions energy: -604.622 where: short stacking energy: -328.380 Base-Backbone interact. energy: 0.151 local terms energy: -394.515765 where: bonds (distance) C4'-P energy: -80.568 bonds (distance) P-C4' energy: -79.861 flat angles C4'-P-C4' energy: -90.102 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -86.034 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -972.106635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.106635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.906635 (E_RNA) where: Base-Base interactions energy: -555.251 where: short stacking energy: -298.027 Base-Backbone interact. energy: -2.337 local terms energy: -407.318896 where: bonds (distance) C4'-P energy: -86.996 bonds (distance) P-C4' energy: -85.792 flat angles C4'-P-C4' energy: -96.331 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: -7.200 (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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -916.697174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.697174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.697174 (E_RNA) where: Base-Base interactions energy: -545.263 where: short stacking energy: -292.241 Base-Backbone interact. energy: -1.045 local terms energy: -370.389297 where: bonds (distance) C4'-P energy: -79.758 bonds (distance) P-C4' energy: -82.509 flat angles C4'-P-C4' energy: -89.400 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -784.710698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.710698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.710698 (E_RNA) where: Base-Base interactions energy: -461.824 where: short stacking energy: -228.537 Base-Backbone interact. energy: 2.479 local terms energy: -325.365228 where: bonds (distance) C4'-P energy: -83.117 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -58.867 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -787.485076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.485076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.685076 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -236.353 Base-Backbone interact. energy: -2.112 local terms energy: -351.199988 where: bonds (distance) C4'-P energy: -77.600 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -82.421 flat angles P-C4'-P energy: -62.565 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -673.865702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.865702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.465702 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -189.383 Base-Backbone interact. energy: 0.061 local terms energy: -283.314611 where: bonds (distance) C4'-P energy: -68.686 bonds (distance) P-C4' energy: -88.659 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: -41.400 (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: 11 Temperature: 1.250000 Total energy: -761.144891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.144891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.744891 (E_RNA) where: Base-Base interactions energy: -371.886 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.015 local terms energy: -284.844105 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -428.525576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.525576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.525576 (E_RNA) where: Base-Base interactions energy: -191.192 where: short stacking energy: -120.355 Base-Backbone interact. energy: -0.301 local terms energy: -228.033226 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -73.527 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: 15.906 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -495.634694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.634694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.034694 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -108.472 Base-Backbone interact. energy: -1.894 local terms energy: -249.035561 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -84.191 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1248.472398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.472398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.872398 (E_RNA) where: Base-Base interactions energy: -744.194 where: short stacking energy: -358.480 Base-Backbone interact. energy: -1.653 local terms energy: -427.025318 where: bonds (distance) C4'-P energy: -82.287 bonds (distance) P-C4' energy: -91.963 flat angles C4'-P-C4' energy: -92.691 flat angles P-C4'-P energy: -71.956 tors. eta vs tors. theta energy: -88.129 Dist. restrs. and SS energy: -75.600 (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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1119.594322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.594322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.194322 (E_RNA) where: Base-Base interactions energy: -715.316 where: short stacking energy: -354.459 Base-Backbone interact. energy: -1.099 local terms energy: -397.779651 where: bonds (distance) C4'-P energy: -87.242 bonds (distance) P-C4' energy: -91.937 flat angles C4'-P-C4' energy: -77.244 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -86.684 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -967.100300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.100300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.900300 (E_RNA) where: Base-Base interactions energy: -577.797 where: short stacking energy: -318.527 Base-Backbone interact. energy: 0.189 local terms energy: -382.292409 where: bonds (distance) C4'-P energy: -71.065 bonds (distance) P-C4' energy: -78.803 flat angles C4'-P-C4' energy: -88.352 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: -7.200 (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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -908.383001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.383001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.383001 (E_RNA) where: Base-Base interactions energy: -536.092 where: short stacking energy: -276.079 Base-Backbone interact. energy: 1.180 local terms energy: -373.471796 where: bonds (distance) C4'-P energy: -81.333 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -59.871 tors. eta vs tors. theta energy: -78.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -788.695339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.695339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.695339 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -229.158 Base-Backbone interact. energy: -3.875 local terms energy: -326.669570 where: bonds (distance) C4'-P energy: -79.810 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -71.526 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -27.000 (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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -761.253435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.253435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.253435 (E_RNA) where: Base-Base interactions energy: -449.440 where: short stacking energy: -211.859 Base-Backbone interact. energy: -1.629 local terms energy: -310.183814 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -83.082 flat angles C4'-P-C4' energy: -72.194 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -827.813743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.813743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.813743 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -207.319 Base-Backbone interact. energy: -0.039 local terms energy: -319.834264 where: bonds (distance) C4'-P energy: -74.457 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -76.618 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -678.598893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.598893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.998893 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -182.439 Base-Backbone interact. energy: 0.653 local terms energy: -263.072988 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -73.022 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -531.846917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.246917 (E_RNA) where: Base-Base interactions energy: -234.526 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.234 local terms energy: -248.486224 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -67.354 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -413.646803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.646803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.046803 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.963 local terms energy: -250.837396 where: bonds (distance) C4'-P energy: -66.749 bonds (distance) P-C4' energy: -80.172 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1272.812636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.812636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.812636 (E_RNA) where: Base-Base interactions energy: -785.277 where: short stacking energy: -385.198 Base-Backbone interact. energy: -2.948 local terms energy: -412.588057 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -84.381 flat angles C4'-P-C4' energy: -99.047 flat angles P-C4'-P energy: -61.354 tors. eta vs tors. theta energy: -94.093 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1161.289926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.289926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.289926 (E_RNA) where: Base-Base interactions energy: -753.354 where: short stacking energy: -362.297 Base-Backbone interact. energy: -0.571 local terms energy: -398.365125 where: bonds (distance) C4'-P energy: -78.873 bonds (distance) P-C4' energy: -85.684 flat angles C4'-P-C4' energy: -91.176 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -92.222 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1019.710181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.710181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.710181 (E_RNA) where: Base-Base interactions energy: -606.536 where: short stacking energy: -348.391 Base-Backbone interact. energy: -0.661 local terms energy: -412.513451 where: bonds (distance) C4'-P energy: -91.166 bonds (distance) P-C4' energy: -94.581 flat angles C4'-P-C4' energy: -85.553 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -83.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -915.009553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.009553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.009553 (E_RNA) where: Base-Base interactions energy: -555.803 where: short stacking energy: -285.840 Base-Backbone interact. energy: -1.428 local terms energy: -357.778358 where: bonds (distance) C4'-P energy: -75.705 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -83.866 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -810.849995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.849995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.249995 (E_RNA) where: Base-Base interactions energy: -466.291 where: short stacking energy: -208.773 Base-Backbone interact. energy: -1.851 local terms energy: -294.107313 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -83.166 flat angles C4'-P-C4' energy: -78.497 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -903.763865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.763865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.563865 (E_RNA) where: Base-Base interactions energy: -458.768 where: short stacking energy: -265.545 Base-Backbone interact. energy: -0.867 local terms energy: -328.929013 where: bonds (distance) C4'-P energy: -76.502 bonds (distance) P-C4' energy: -85.039 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -693.969094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969094 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -192.008 Base-Backbone interact. energy: -4.516 local terms energy: -299.754842 where: bonds (distance) C4'-P energy: -81.937 bonds (distance) P-C4' energy: -83.035 flat angles C4'-P-C4' energy: -81.242 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -641.197465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.197465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997465 (E_RNA) where: Base-Base interactions energy: -325.249 where: short stacking energy: -165.587 Base-Backbone interact. energy: -2.364 local terms energy: -270.385131 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -74.056 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -554.490119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690119 (E_RNA) where: Base-Base interactions energy: -236.958 where: short stacking energy: -127.168 Base-Backbone interact. energy: 1.141 local terms energy: -262.872707 where: bonds (distance) C4'-P energy: -76.324 bonds (distance) P-C4' energy: -70.151 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: -55.800 (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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -374.366085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366085 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -78.151 Base-Backbone interact. energy: 2.477 local terms energy: -228.239722 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -84.749 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: 16.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1271.018910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.018910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.618910 (E_RNA) where: Base-Base interactions energy: -786.537 where: short stacking energy: -371.501 Base-Backbone interact. energy: -1.260 local terms energy: -405.822141 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -97.328 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -96.351 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1152.770735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.770735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.170735 (E_RNA) where: Base-Base interactions energy: -744.976 where: short stacking energy: -331.744 Base-Backbone interact. energy: -1.037 local terms energy: -403.158113 where: bonds (distance) C4'-P energy: -71.990 bonds (distance) P-C4' energy: -86.147 flat angles C4'-P-C4' energy: -101.624 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -95.400 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1004.446818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.446818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.446818 (E_RNA) where: Base-Base interactions energy: -593.430 where: short stacking energy: -312.744 Base-Backbone interact. energy: -1.422 local terms energy: -409.594947 where: bonds (distance) C4'-P energy: -86.053 bonds (distance) P-C4' energy: -87.341 flat angles C4'-P-C4' energy: -85.547 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -87.196 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -927.790250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.790250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.790250 (E_RNA) where: Base-Base interactions energy: -569.940 where: short stacking energy: -296.368 Base-Backbone interact. energy: 0.656 local terms energy: -358.506730 where: bonds (distance) C4'-P energy: -72.169 bonds (distance) P-C4' energy: -84.246 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -56.390 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -973.999020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.999020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.999020 (E_RNA) where: Base-Base interactions energy: -516.831 where: short stacking energy: -271.367 Base-Backbone interact. energy: -0.220 local terms energy: -339.948084 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -86.311 flat angles C4'-P-C4' energy: -74.057 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -826.838706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.838706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.238706 (E_RNA) where: Base-Base interactions energy: -474.169 where: short stacking energy: -205.968 Base-Backbone interact. energy: -1.442 local terms energy: -302.628238 where: bonds (distance) C4'-P energy: -80.468 bonds (distance) P-C4' energy: -71.150 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -678.583449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.583449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.583449 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -197.425 Base-Backbone interact. energy: -3.383 local terms energy: -280.046496 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -75.471 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -704.642905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.642905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.042905 (E_RNA) where: Base-Base interactions energy: -358.309 where: short stacking energy: -180.590 Base-Backbone interact. energy: -1.873 local terms energy: -295.861738 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -75.624 flat angles C4'-P-C4' energy: -77.434 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -451.521273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.521273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.321273 (E_RNA) where: Base-Base interactions energy: -235.709 where: short stacking energy: -119.974 Base-Backbone interact. energy: -3.114 local terms energy: -205.498025 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -519.928175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.928175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.528175 (E_RNA) where: Base-Base interactions energy: -239.797 where: short stacking energy: -145.957 Base-Backbone interact. energy: -2.251 local terms energy: -236.480302 where: bonds (distance) C4'-P energy: -74.678 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1286.416404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.416404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.616404 (E_RNA) where: Base-Base interactions energy: -790.691 where: short stacking energy: -382.953 Base-Backbone interact. energy: -2.599 local terms energy: -410.326781 where: bonds (distance) C4'-P energy: -82.814 bonds (distance) P-C4' energy: -83.540 flat angles C4'-P-C4' energy: -91.596 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -91.496 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1191.286126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.286126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.686126 (E_RNA) where: Base-Base interactions energy: -755.267 where: short stacking energy: -363.976 Base-Backbone interact. energy: 3.617 local terms energy: -436.035905 where: bonds (distance) C4'-P energy: -87.579 bonds (distance) P-C4' energy: -91.393 flat angles C4'-P-C4' energy: -89.413 flat angles P-C4'-P energy: -65.340 tors. eta vs tors. theta energy: -102.311 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1058.140922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.140922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.140922 (E_RNA) where: Base-Base interactions energy: -657.833 where: short stacking energy: -351.998 Base-Backbone interact. energy: -1.108 local terms energy: -399.199516 where: bonds (distance) C4'-P energy: -73.082 bonds (distance) P-C4' energy: -78.467 flat angles C4'-P-C4' energy: -99.556 flat angles P-C4'-P energy: -53.556 tors. eta vs tors. theta energy: -94.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1059.798157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.798157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.598157 (E_RNA) where: Base-Base interactions energy: -572.314 where: short stacking energy: -285.948 Base-Backbone interact. energy: 2.727 local terms energy: -366.011228 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -80.570 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -67.867 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -819.150560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.150560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.150560 (E_RNA) where: Base-Base interactions energy: -493.300 where: short stacking energy: -239.512 Base-Backbone interact. energy: -1.129 local terms energy: -324.721611 where: bonds (distance) C4'-P energy: -80.989 bonds (distance) P-C4' energy: -82.684 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -842.911118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.911118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.311118 (E_RNA) where: Base-Base interactions energy: -480.467 where: short stacking energy: -269.091 Base-Backbone interact. energy: 2.392 local terms energy: -307.235448 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -72.056 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -700.387427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.387427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.387427 (E_RNA) where: Base-Base interactions energy: -384.354 where: short stacking energy: -210.787 Base-Backbone interact. energy: 2.516 local terms energy: -318.549686 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -80.026 flat angles C4'-P-C4' energy: -79.013 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -723.719937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.719937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.919937 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -187.506 Base-Backbone interact. energy: 0.676 local terms energy: -261.858770 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -63.854 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -468.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.092099 (E_RNA) where: Base-Base interactions energy: -247.009 where: short stacking energy: -123.598 Base-Backbone interact. energy: 0.839 local terms energy: -221.922561 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: 6.335 Dist. restrs. and SS energy: -0.000 (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: 15 Temperature: 1.350000 Total energy: -529.688065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.688065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.288065 (E_RNA) where: Base-Base interactions energy: -243.667 where: short stacking energy: -143.129 Base-Backbone interact. energy: -1.352 local terms energy: -234.269342 where: bonds (distance) C4'-P energy: -82.257 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1325.983577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.983577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.583577 (E_RNA) where: Base-Base interactions energy: -821.662 where: short stacking energy: -376.017 Base-Backbone interact. energy: -3.349 local terms energy: -423.572272 where: bonds (distance) C4'-P energy: -88.723 bonds (distance) P-C4' energy: -92.638 flat angles C4'-P-C4' energy: -93.301 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -93.742 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1159.097655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.097655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.897655 (E_RNA) where: Base-Base interactions energy: -745.958 where: short stacking energy: -394.147 Base-Backbone interact. energy: -3.258 local terms energy: -402.681577 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -86.673 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -105.634 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1116.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.859653 (E_RNA) where: Base-Base interactions energy: -617.590 where: short stacking energy: -316.498 Base-Backbone interact. energy: 3.606 local terms energy: -379.875737 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -85.807 flat angles C4'-P-C4' energy: -83.810 flat angles P-C4'-P energy: -65.360 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1029.023307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.023307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.023307 (E_RNA) where: Base-Base interactions energy: -612.242 where: short stacking energy: -336.938 Base-Backbone interact. energy: -1.580 local terms energy: -415.201146 where: bonds (distance) C4'-P energy: -90.723 bonds (distance) P-C4' energy: -92.914 flat angles C4'-P-C4' energy: -96.138 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -81.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -885.976340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.976340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.176340 (E_RNA) where: Base-Base interactions energy: -478.976 where: short stacking energy: -257.748 Base-Backbone interact. energy: -2.136 local terms energy: -340.064383 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -88.889 flat angles C4'-P-C4' energy: -87.384 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -793.225090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.225090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.025090 (E_RNA) where: Base-Base interactions energy: -466.052 where: short stacking energy: -231.598 Base-Backbone interact. energy: -3.727 local terms energy: -316.245208 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -73.997 flat angles C4'-P-C4' energy: -84.920 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -671.749616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.749616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.749616 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -199.482 Base-Backbone interact. energy: -1.609 local terms energy: -288.016166 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -87.988 flat angles C4'-P-C4' energy: -65.526 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -726.121400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.121400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.721400 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -177.190 Base-Backbone interact. energy: 5.996 local terms energy: -258.858552 where: bonds (distance) C4'-P energy: -71.164 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: -68.400 (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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -558.748741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.148741 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -148.510 Base-Backbone interact. energy: -1.969 local terms energy: -240.793236 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -478.770766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.770766 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -138.520 Base-Backbone interact. energy: 1.754 local terms energy: -253.117846 where: bonds (distance) C4'-P energy: -69.605 bonds (distance) P-C4' energy: -74.148 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1307.744496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.744496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.744496 (E_RNA) where: Base-Base interactions energy: -818.389 where: short stacking energy: -361.527 Base-Backbone interact. energy: -2.330 local terms energy: -406.025523 where: bonds (distance) C4'-P energy: -87.851 bonds (distance) P-C4' energy: -85.912 flat angles C4'-P-C4' energy: -87.936 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -88.060 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1150.072833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.072833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.872833 (E_RNA) where: Base-Base interactions energy: -711.399 where: short stacking energy: -374.394 Base-Backbone interact. energy: -0.505 local terms energy: -430.967987 where: bonds (distance) C4'-P energy: -92.972 bonds (distance) P-C4' energy: -83.310 flat angles C4'-P-C4' energy: -99.595 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -104.335 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1143.846160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.846160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.846160 (E_RNA) where: Base-Base interactions energy: -646.185 where: short stacking energy: -311.279 Base-Backbone interact. energy: -0.047 local terms energy: -371.614613 where: bonds (distance) C4'-P energy: -75.605 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -85.577 flat angles P-C4'-P energy: -62.569 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -967.935822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.935822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.935822 (E_RNA) where: Base-Base interactions energy: -580.997 where: short stacking energy: -301.402 Base-Backbone interact. energy: 0.137 local terms energy: -387.076022 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -86.621 flat angles C4'-P-C4' energy: -82.753 flat angles P-C4'-P energy: -53.610 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -981.936761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.936761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.336761 (E_RNA) where: Base-Base interactions energy: -552.879 where: short stacking energy: -260.690 Base-Backbone interact. energy: -2.400 local terms energy: -342.057880 where: bonds (distance) C4'-P energy: -73.373 bonds (distance) P-C4' energy: -90.979 flat angles C4'-P-C4' energy: -73.795 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -875.705691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.705691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.705691 (E_RNA) where: Base-Base interactions energy: -520.264 where: short stacking energy: -266.298 Base-Backbone interact. energy: -1.036 local terms energy: -336.406098 where: bonds (distance) C4'-P energy: -63.954 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -60.641 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -614.738350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.738350 (E_RNA) where: Base-Base interactions energy: -324.344 where: short stacking energy: -181.708 Base-Backbone interact. energy: 1.264 local terms energy: -291.658583 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -80.243 flat angles C4'-P-C4' energy: -77.514 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -741.920618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.920618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.320618 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -201.607 Base-Backbone interact. energy: -4.227 local terms energy: -280.536050 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -83.322 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -639.869061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.869061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.269061 (E_RNA) where: Base-Base interactions energy: -305.784 where: short stacking energy: -156.405 Base-Backbone interact. energy: -1.881 local terms energy: -256.604640 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -63.777 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -585.546712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146712 (E_RNA) where: Base-Base interactions energy: -321.534 where: short stacking energy: -164.886 Base-Backbone interact. energy: -1.508 local terms energy: -257.104838 where: bonds (distance) C4'-P energy: -71.242 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1316.057508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.057508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.257508 (E_RNA) where: Base-Base interactions energy: -800.036 where: short stacking energy: -385.326 Base-Backbone interact. energy: -1.603 local terms energy: -440.618787 where: bonds (distance) C4'-P energy: -89.843 bonds (distance) P-C4' energy: -93.863 flat angles C4'-P-C4' energy: -92.088 flat angles P-C4'-P energy: -65.066 tors. eta vs tors. theta energy: -99.759 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1165.914764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.914764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.514764 (E_RNA) where: Base-Base interactions energy: -752.771 where: short stacking energy: -355.020 Base-Backbone interact. energy: 0.727 local terms energy: -408.471201 where: bonds (distance) C4'-P energy: -78.577 bonds (distance) P-C4' energy: -79.078 flat angles C4'-P-C4' energy: -92.587 flat angles P-C4'-P energy: -59.851 tors. eta vs tors. theta energy: -98.378 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1179.186222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.186222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.586222 (E_RNA) where: Base-Base interactions energy: -638.060 where: short stacking energy: -334.288 Base-Backbone interact. energy: -0.566 local terms energy: -419.960992 where: bonds (distance) C4'-P energy: -74.332 bonds (distance) P-C4' energy: -93.863 flat angles C4'-P-C4' energy: -87.477 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -102.683 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -966.050891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.050891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.050891 (E_RNA) where: Base-Base interactions energy: -582.955 where: short stacking energy: -299.317 Base-Backbone interact. energy: -1.136 local terms energy: -381.959704 where: bonds (distance) C4'-P energy: -86.702 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -83.062 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1054.790378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.790378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.190378 (E_RNA) where: Base-Base interactions energy: -592.435 where: short stacking energy: -253.754 Base-Backbone interact. energy: -2.060 local terms energy: -366.695607 where: bonds (distance) C4'-P energy: -79.716 bonds (distance) P-C4' energy: -91.374 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -877.316695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.316695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.116695 (E_RNA) where: Base-Base interactions energy: -530.931 where: short stacking energy: -247.234 Base-Backbone interact. energy: 0.047 local terms energy: -321.231753 where: bonds (distance) C4'-P energy: -80.686 bonds (distance) P-C4' energy: -75.652 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -765.833915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.833915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.633915 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -202.205 Base-Backbone interact. energy: -2.869 local terms energy: -278.213980 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -561.662998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662998 (E_RNA) where: Base-Base interactions energy: -283.548 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.568 local terms energy: -277.546151 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -72.200 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -588.997891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797891 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -154.955 Base-Backbone interact. energy: 0.190 local terms energy: -274.306161 where: bonds (distance) C4'-P energy: -77.901 bonds (distance) P-C4' energy: -71.210 flat angles C4'-P-C4' energy: -76.527 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -606.739794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.739794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.539794 (E_RNA) where: Base-Base interactions energy: -271.127 where: short stacking energy: -141.198 Base-Backbone interact. energy: -2.292 local terms energy: -263.120943 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -83.769 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1331.899050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.899050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.299050 (E_RNA) where: Base-Base interactions energy: -828.759 where: short stacking energy: -381.704 Base-Backbone interact. energy: -1.215 local terms energy: -426.324918 where: bonds (distance) C4'-P energy: -87.927 bonds (distance) P-C4' energy: -91.936 flat angles C4'-P-C4' energy: -90.182 flat angles P-C4'-P energy: -55.777 tors. eta vs tors. theta energy: -100.504 Dist. restrs. and SS energy: -75.600 (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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1232.442819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.442819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.642819 (E_RNA) where: Base-Base interactions energy: -685.579 where: short stacking energy: -370.520 Base-Backbone interact. energy: 0.072 local terms energy: -419.135530 where: bonds (distance) C4'-P energy: -75.106 bonds (distance) P-C4' energy: -88.806 flat angles C4'-P-C4' energy: -96.356 flat angles P-C4'-P energy: -53.619 tors. eta vs tors. theta energy: -105.249 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1135.358387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.358387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.958387 (E_RNA) where: Base-Base interactions energy: -735.971 where: short stacking energy: -354.484 Base-Backbone interact. energy: -0.645 local terms energy: -393.342137 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -74.156 flat angles C4'-P-C4' energy: -84.040 flat angles P-C4'-P energy: -53.614 tors. eta vs tors. theta energy: -98.959 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1123.396236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.396236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.396236 (E_RNA) where: Base-Base interactions energy: -678.898 where: short stacking energy: -285.406 Base-Backbone interact. energy: 1.725 local terms energy: -347.223195 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -85.824 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -920.642634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.642634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.642634 (E_RNA) where: Base-Base interactions energy: -545.786 where: short stacking energy: -291.228 Base-Backbone interact. energy: -1.596 local terms energy: -373.260717 where: bonds (distance) C4'-P energy: -81.484 bonds (distance) P-C4' energy: -75.351 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -62.037 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: -0.000 (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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -824.620682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.620682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.220682 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -227.399 Base-Backbone interact. energy: -2.196 local terms energy: -298.662085 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -841.297019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.297019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.697019 (E_RNA) where: Base-Base interactions energy: -500.446 where: short stacking energy: -220.468 Base-Backbone interact. energy: 0.442 local terms energy: -319.693714 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -85.308 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -567.779939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779939 (E_RNA) where: Base-Base interactions energy: -318.605 where: short stacking energy: -175.772 Base-Backbone interact. energy: 3.439 local terms energy: -252.614564 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -68.117 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -460.185839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.185839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.185839 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -146.059 Base-Backbone interact. energy: 0.790 local terms energy: -239.205128 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.350000 Total energy: -580.433050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.233050 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -129.040 Base-Backbone interact. energy: 0.603 local terms energy: -241.516867 where: bonds (distance) C4'-P energy: -68.766 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1352.186790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.186790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.386790 (E_RNA) where: Base-Base interactions energy: -838.077 where: short stacking energy: -392.730 Base-Backbone interact. energy: -2.239 local terms energy: -429.070616 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -84.082 flat angles C4'-P-C4' energy: -99.603 flat angles P-C4'-P energy: -68.413 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1229.390147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.390147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.590147 (E_RNA) where: Base-Base interactions energy: -686.200 where: short stacking energy: -357.985 Base-Backbone interact. energy: -0.875 local terms energy: -414.514435 where: bonds (distance) C4'-P energy: -73.544 bonds (distance) P-C4' energy: -85.756 flat angles C4'-P-C4' energy: -95.070 flat angles P-C4'-P energy: -63.889 tors. eta vs tors. theta energy: -96.255 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1148.224950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.224950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.824950 (E_RNA) where: Base-Base interactions energy: -747.415 where: short stacking energy: -348.538 Base-Backbone interact. energy: 0.405 local terms energy: -395.814798 where: bonds (distance) C4'-P energy: -71.337 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -94.931 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -97.149 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1202.000580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.000580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.800580 (E_RNA) where: Base-Base interactions energy: -696.176 where: short stacking energy: -290.143 Base-Backbone interact. energy: -3.794 local terms energy: -386.830532 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -87.688 flat angles P-C4'-P energy: -60.451 tors. eta vs tors. theta energy: -84.525 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -919.537569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.537569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.537569 (E_RNA) where: Base-Base interactions energy: -542.320 where: short stacking energy: -283.432 Base-Backbone interact. energy: -0.439 local terms energy: -376.778536 where: bonds (distance) C4'-P energy: -84.055 bonds (distance) P-C4' energy: -78.961 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: -0.000 (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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -853.118840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.118840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.918840 (E_RNA) where: Base-Base interactions energy: -462.107 where: short stacking energy: -231.685 Base-Backbone interact. energy: -2.015 local terms energy: -309.796834 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -73.177 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -893.252037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.252037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.652037 (E_RNA) where: Base-Base interactions energy: -535.693 where: short stacking energy: -231.536 Base-Backbone interact. energy: -2.514 local terms energy: -333.445368 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -80.257 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -577.040102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040102 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -169.174 Base-Backbone interact. energy: 1.023 local terms energy: -260.928048 where: bonds (distance) C4'-P energy: -77.424 bonds (distance) P-C4' energy: -76.709 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -603.503121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903121 (E_RNA) where: Base-Base interactions energy: -287.086 where: short stacking energy: -162.028 Base-Backbone interact. energy: -1.367 local terms energy: -239.449962 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -77.295 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: 3.003 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -387.787492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.787492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.787492 (E_RNA) where: Base-Base interactions energy: -194.478 where: short stacking energy: -117.175 Base-Backbone interact. energy: 2.280 local terms energy: -195.589358 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -78.101 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: 8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1319.597336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.597336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.597336 (E_RNA) where: Base-Base interactions energy: -831.384 where: short stacking energy: -369.962 Base-Backbone interact. energy: -2.189 local terms energy: -405.024450 where: bonds (distance) C4'-P energy: -79.716 bonds (distance) P-C4' energy: -89.564 flat angles C4'-P-C4' energy: -93.700 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -86.859 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1248.970588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.970588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.770588 (E_RNA) where: Base-Base interactions energy: -688.191 where: short stacking energy: -341.432 Base-Backbone interact. energy: -0.471 local terms energy: -427.107974 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -87.760 flat angles C4'-P-C4' energy: -98.402 flat angles P-C4'-P energy: -56.086 tors. eta vs tors. theta energy: -102.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1159.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.399653 (E_RNA) where: Base-Base interactions energy: -742.374 where: short stacking energy: -347.127 Base-Backbone interact. energy: -0.381 local terms energy: -400.644335 where: bonds (distance) C4'-P energy: -73.359 bonds (distance) P-C4' energy: -85.877 flat angles C4'-P-C4' energy: -92.312 flat angles P-C4'-P energy: -67.344 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1190.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.757670 (E_RNA) where: Base-Base interactions energy: -690.519 where: short stacking energy: -303.630 Base-Backbone interact. energy: -1.355 local terms energy: -388.883998 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -94.005 flat angles C4'-P-C4' energy: -88.973 flat angles P-C4'-P energy: -60.293 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -899.817866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.817866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.817866 (E_RNA) where: Base-Base interactions energy: -518.839 where: short stacking energy: -265.317 Base-Backbone interact. energy: -2.361 local terms energy: -378.617386 where: bonds (distance) C4'-P energy: -80.314 bonds (distance) P-C4' energy: -81.994 flat angles C4'-P-C4' energy: -85.584 flat angles P-C4'-P energy: -60.122 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: -0.000 (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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -899.498061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.498061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.498061 (E_RNA) where: Base-Base interactions energy: -538.442 where: short stacking energy: -214.391 Base-Backbone interact. energy: 0.357 local terms energy: -325.413600 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -85.140 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -816.183320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.183320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.983320 (E_RNA) where: Base-Base interactions energy: -454.434 where: short stacking energy: -225.771 Base-Backbone interact. energy: -1.082 local terms energy: -272.466998 where: bonds (distance) C4'-P energy: -79.262 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -619.816070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.816070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.816070 (E_RNA) where: Base-Base interactions energy: -339.366 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.172 local terms energy: -280.278203 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -79.946 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -556.136251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.136251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.536251 (E_RNA) where: Base-Base interactions energy: -240.165 where: short stacking energy: -144.292 Base-Backbone interact. energy: 0.144 local terms energy: -258.515635 where: bonds (distance) C4'-P energy: -70.272 bonds (distance) P-C4' energy: -81.039 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -356.136950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.136950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.536950 (E_RNA) where: Base-Base interactions energy: -132.141 where: short stacking energy: -81.957 Base-Backbone interact. energy: 1.150 local terms energy: -221.545121 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -79.511 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: 11.230 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1322.284301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.284301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.684301 (E_RNA) where: Base-Base interactions energy: -823.872 where: short stacking energy: -373.941 Base-Backbone interact. energy: -2.872 local terms energy: -410.941029 where: bonds (distance) C4'-P energy: -69.505 bonds (distance) P-C4' energy: -90.255 flat angles C4'-P-C4' energy: -94.593 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -95.103 Dist. restrs. and SS energy: -84.600 (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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1226.072172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.072172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.872172 (E_RNA) where: Base-Base interactions energy: -680.953 where: short stacking energy: -334.192 Base-Backbone interact. energy: -1.390 local terms energy: -410.528585 where: bonds (distance) C4'-P energy: -77.202 bonds (distance) P-C4' energy: -79.061 flat angles C4'-P-C4' energy: -84.273 flat angles P-C4'-P energy: -70.503 tors. eta vs tors. theta energy: -99.490 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1200.649385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.649385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.649385 (E_RNA) where: Base-Base interactions energy: -785.850 where: short stacking energy: -379.459 Base-Backbone interact. energy: -2.068 local terms energy: -394.731580 where: bonds (distance) C4'-P energy: -68.714 bonds (distance) P-C4' energy: -85.959 flat angles C4'-P-C4' energy: -88.686 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -100.213 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1183.372954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.372954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.372954 (E_RNA) where: Base-Base interactions energy: -735.802 where: short stacking energy: -319.385 Base-Backbone interact. energy: -2.308 local terms energy: -346.262834 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -87.705 flat angles C4'-P-C4' energy: -77.505 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -926.226137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.226137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.226137 (E_RNA) where: Base-Base interactions energy: -565.016 where: short stacking energy: -277.406 Base-Backbone interact. energy: -0.961 local terms energy: -360.248921 where: bonds (distance) C4'-P energy: -84.727 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: -0.000 (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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -919.892789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.892789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.492789 (E_RNA) where: Base-Base interactions energy: -544.502 where: short stacking energy: -274.345 Base-Backbone interact. energy: 1.023 local terms energy: -335.013433 where: bonds (distance) C4'-P energy: -81.304 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: -41.400 (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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -846.776790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.776790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.576790 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -217.325 Base-Backbone interact. energy: 0.417 local terms energy: -324.598419 where: bonds (distance) C4'-P energy: -76.941 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -72.913 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -670.831360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.831360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.831360 (E_RNA) where: Base-Base interactions energy: -379.589 where: short stacking energy: -198.533 Base-Backbone interact. energy: 0.620 local terms energy: -291.862013 where: bonds (distance) C4'-P energy: -81.330 bonds (distance) P-C4' energy: -71.079 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -587.864159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664159 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.034 local terms energy: -281.425805 where: bonds (distance) C4'-P energy: -84.340 bonds (distance) P-C4' energy: -75.449 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -331.043593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.043593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.043593 (E_RNA) where: Base-Base interactions energy: -97.441 where: short stacking energy: -85.292 Base-Backbone interact. energy: 1.736 local terms energy: -235.338572 where: bonds (distance) C4'-P energy: -68.633 bonds (distance) P-C4' energy: -76.463 flat angles C4'-P-C4' energy: -72.572 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: 7.782 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1324.305141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.305141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.905141 (E_RNA) where: Base-Base interactions energy: -835.354 where: short stacking energy: -393.106 Base-Backbone interact. energy: -1.077 local terms energy: -401.473869 where: bonds (distance) C4'-P energy: -80.202 bonds (distance) P-C4' energy: -87.091 flat angles C4'-P-C4' energy: -84.252 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -99.531 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1241.209254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.209254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.409254 (E_RNA) where: Base-Base interactions energy: -805.761 where: short stacking energy: -360.679 Base-Backbone interact. energy: 5.066 local terms energy: -420.713890 where: bonds (distance) C4'-P energy: -90.146 bonds (distance) P-C4' energy: -84.140 flat angles C4'-P-C4' energy: -96.431 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -85.801 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1255.931998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.931998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.931998 (E_RNA) where: Base-Base interactions energy: -704.148 where: short stacking energy: -347.775 Base-Backbone interact. energy: -1.330 local terms energy: -397.454052 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -83.823 flat angles C4'-P-C4' energy: -86.789 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -96.805 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1231.017677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.017677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.217677 (E_RNA) where: Base-Base interactions energy: -729.895 where: short stacking energy: -334.256 Base-Backbone interact. energy: -0.468 local terms energy: -399.855229 where: bonds (distance) C4'-P energy: -80.000 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -87.146 flat angles P-C4'-P energy: -60.559 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -947.855953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.855953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.855953 (E_RNA) where: Base-Base interactions energy: -610.923 where: short stacking energy: -280.692 Base-Backbone interact. energy: -0.913 local terms energy: -336.020625 where: bonds (distance) C4'-P energy: -74.701 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: -0.000 (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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -852.414142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.414142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.414142 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -233.334 Base-Backbone interact. energy: 0.619 local terms energy: -317.373290 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -74.121 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -871.939081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.939081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.939081 (E_RNA) where: Base-Base interactions energy: -532.207 where: short stacking energy: -238.556 Base-Backbone interact. energy: -1.693 local terms energy: -302.039527 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -73.565 flat angles C4'-P-C4' energy: -78.371 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -674.696132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.696132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.696132 (E_RNA) where: Base-Base interactions energy: -381.342 where: short stacking energy: -185.284 Base-Backbone interact. energy: 1.734 local terms energy: -295.087911 where: bonds (distance) C4'-P energy: -86.428 bonds (distance) P-C4' energy: -81.913 flat angles C4'-P-C4' energy: -66.724 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -609.075493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475493 (E_RNA) where: Base-Base interactions energy: -273.144 where: short stacking energy: -157.285 Base-Backbone interact. energy: -1.673 local terms energy: -249.658662 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -79.657 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -391.864391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.864391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.264391 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -128.606 Base-Backbone interact. energy: -1.646 local terms energy: -220.981638 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1350.246021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.246021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.846021 (E_RNA) where: Base-Base interactions energy: -839.743 where: short stacking energy: -390.246 Base-Backbone interact. energy: -1.746 local terms energy: -422.356948 where: bonds (distance) C4'-P energy: -84.808 bonds (distance) P-C4' energy: -83.359 flat angles C4'-P-C4' energy: -88.902 flat angles P-C4'-P energy: -59.197 tors. eta vs tors. theta energy: -106.092 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1251.020512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.020512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.420512 (E_RNA) where: Base-Base interactions energy: -808.119 where: short stacking energy: -366.864 Base-Backbone interact. energy: -1.774 local terms energy: -419.527518 where: bonds (distance) C4'-P energy: -77.288 bonds (distance) P-C4' energy: -91.495 flat angles C4'-P-C4' energy: -94.164 flat angles P-C4'-P energy: -54.309 tors. eta vs tors. theta energy: -102.272 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1256.785802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.785802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.585802 (E_RNA) where: Base-Base interactions energy: -690.145 where: short stacking energy: -333.004 Base-Backbone interact. energy: -0.741 local terms energy: -405.699686 where: bonds (distance) C4'-P energy: -77.583 bonds (distance) P-C4' energy: -90.983 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -61.166 tors. eta vs tors. theta energy: -88.144 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1196.038560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.038560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.238560 (E_RNA) where: Base-Base interactions energy: -686.255 where: short stacking energy: -308.362 Base-Backbone interact. energy: -2.595 local terms energy: -397.389334 where: bonds (distance) C4'-P energy: -77.498 bonds (distance) P-C4' energy: -88.539 flat angles C4'-P-C4' energy: -94.163 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -934.838035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.838035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.238035 (E_RNA) where: Base-Base interactions energy: -568.232 where: short stacking energy: -269.151 Base-Backbone interact. energy: -2.161 local terms energy: -360.845142 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -85.838 flat angles C4'-P-C4' energy: -73.571 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -897.097292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.097292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.097292 (E_RNA) where: Base-Base interactions energy: -464.276 where: short stacking energy: -232.570 Base-Backbone interact. energy: 0.657 local terms energy: -343.478110 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -85.609 flat angles C4'-P-C4' energy: -86.017 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -838.627525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.627525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.427525 (E_RNA) where: Base-Base interactions energy: -494.582 where: short stacking energy: -227.416 Base-Backbone interact. energy: -2.358 local terms energy: -298.487899 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -77.347 flat angles C4'-P-C4' energy: -72.194 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -673.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.066043 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -186.795 Base-Backbone interact. energy: 0.873 local terms energy: -277.021665 where: bonds (distance) C4'-P energy: -72.092 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -666.181131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.181131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581131 (E_RNA) where: Base-Base interactions energy: -333.297 where: short stacking energy: -173.477 Base-Backbone interact. energy: 2.192 local terms energy: -250.475511 where: bonds (distance) C4'-P energy: -72.233 bonds (distance) P-C4' energy: -82.340 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -369.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.293304 (E_RNA) where: Base-Base interactions energy: -146.994 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.412 local terms energy: -218.886689 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -71.946 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: 10.578 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1340.632009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.632009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.632009 (E_RNA) where: Base-Base interactions energy: -832.791 where: short stacking energy: -362.081 Base-Backbone interact. energy: -2.808 local terms energy: -424.033061 where: bonds (distance) C4'-P energy: -86.611 bonds (distance) P-C4' energy: -92.576 flat angles C4'-P-C4' energy: -83.165 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -93.519 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1321.919072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.919072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.519072 (E_RNA) where: Base-Base interactions energy: -755.624 where: short stacking energy: -351.289 Base-Backbone interact. energy: -2.611 local terms energy: -414.284272 where: bonds (distance) C4'-P energy: -88.874 bonds (distance) P-C4' energy: -89.925 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -58.201 tors. eta vs tors. theta energy: -97.605 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1210.291908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.291908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.891908 (E_RNA) where: Base-Base interactions energy: -794.068 where: short stacking energy: -367.597 Base-Backbone interact. energy: -1.027 local terms energy: -391.797054 where: bonds (distance) C4'-P energy: -83.356 bonds (distance) P-C4' energy: -81.314 flat angles C4'-P-C4' energy: -79.589 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -91.725 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1214.861599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.861599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.261599 (E_RNA) where: Base-Base interactions energy: -734.714 where: short stacking energy: -319.839 Base-Backbone interact. energy: 0.477 local terms energy: -378.024730 where: bonds (distance) C4'-P energy: -71.878 bonds (distance) P-C4' energy: -78.776 flat angles C4'-P-C4' energy: -90.274 flat angles P-C4'-P energy: -54.536 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -944.773723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.773723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.773723 (E_RNA) where: Base-Base interactions energy: -604.601 where: short stacking energy: -293.282 Base-Backbone interact. energy: -3.307 local terms energy: -336.865896 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -80.917 flat angles C4'-P-C4' energy: -78.895 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: -0.000 (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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -950.807128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.807128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.807128 (E_RNA) where: Base-Base interactions energy: -536.872 where: short stacking energy: -271.709 Base-Backbone interact. energy: -1.304 local terms energy: -313.631470 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -848.990234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.990234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.390234 (E_RNA) where: Base-Base interactions energy: -499.147 where: short stacking energy: -242.407 Base-Backbone interact. energy: -0.417 local terms energy: -309.826539 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -81.093 flat angles C4'-P-C4' energy: -69.593 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -51.163 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -702.090828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.090828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.090828 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -167.946 Base-Backbone interact. energy: -2.538 local terms energy: -244.522076 where: bonds (distance) C4'-P energy: -59.835 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -654.747376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.747376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.747376 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -200.382 Base-Backbone interact. energy: -2.393 local terms energy: -266.777739 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -73.130 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -369.571982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.971982 (E_RNA) where: Base-Base interactions energy: -142.926 where: short stacking energy: -110.968 Base-Backbone interact. energy: -1.924 local terms energy: -221.122237 where: bonds (distance) C4'-P energy: -81.614 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: 13.972 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1345.411156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.411156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.011156 (E_RNA) where: Base-Base interactions energy: -829.332 where: short stacking energy: -356.206 Base-Backbone interact. energy: -4.009 local terms energy: -425.670333 where: bonds (distance) C4'-P energy: -84.291 bonds (distance) P-C4' energy: -93.299 flat angles C4'-P-C4' energy: -88.906 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -95.317 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1361.679921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.679921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.479921 (E_RNA) where: Base-Base interactions energy: -772.779 where: short stacking energy: -376.789 Base-Backbone interact. energy: -0.796 local terms energy: -445.905371 where: bonds (distance) C4'-P energy: -79.765 bonds (distance) P-C4' energy: -88.416 flat angles C4'-P-C4' energy: -101.155 flat angles P-C4'-P energy: -66.179 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1306.538424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.538424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.938424 (E_RNA) where: Base-Base interactions energy: -781.780 where: short stacking energy: -351.235 Base-Backbone interact. energy: -2.369 local terms energy: -401.788789 where: bonds (distance) C4'-P energy: -69.041 bonds (distance) P-C4' energy: -83.305 flat angles C4'-P-C4' energy: -89.426 flat angles P-C4'-P energy: -60.104 tors. eta vs tors. theta energy: -99.913 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1157.403572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.403572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.203572 (E_RNA) where: Base-Base interactions energy: -744.707 where: short stacking energy: -367.444 Base-Backbone interact. energy: -2.980 local terms energy: -384.516481 where: bonds (distance) C4'-P energy: -84.466 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -100.720 Dist. restrs. and SS energy: -25.200 (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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1057.025853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.025853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.425853 (E_RNA) where: Base-Base interactions energy: -592.291 where: short stacking energy: -285.135 Base-Backbone interact. energy: -0.508 local terms energy: -361.627709 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -80.968 flat angles C4'-P-C4' energy: -84.079 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -935.690253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.690253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.690253 (E_RNA) where: Base-Base interactions energy: -588.695 where: short stacking energy: -299.030 Base-Backbone interact. energy: -1.059 local terms energy: -345.935982 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -79.551 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -68.053 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -754.987188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.987188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.587188 (E_RNA) where: Base-Base interactions energy: -374.143 where: short stacking energy: -178.738 Base-Backbone interact. energy: 0.107 local terms energy: -294.550841 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -86.402 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -797.515540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.515540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.515540 (E_RNA) where: Base-Base interactions energy: -463.052 where: short stacking energy: -209.052 Base-Backbone interact. energy: -0.128 local terms energy: -289.335157 where: bonds (distance) C4'-P energy: -75.206 bonds (distance) P-C4' energy: -75.200 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -39.200 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -616.684425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.684425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.684425 (E_RNA) where: Base-Base interactions energy: -335.172 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.318 local terms energy: -281.194379 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -78.758 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -446.339698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.139698 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -96.395 Base-Backbone interact. energy: -1.494 local terms energy: -223.425199 where: bonds (distance) C4'-P energy: -81.231 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: 13.641 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1363.089521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.089521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.889521 (E_RNA) where: Base-Base interactions energy: -859.601 where: short stacking energy: -384.031 Base-Backbone interact. energy: -2.395 local terms energy: -421.893578 where: bonds (distance) C4'-P energy: -77.549 bonds (distance) P-C4' energy: -97.851 flat angles C4'-P-C4' energy: -96.041 flat angles P-C4'-P energy: -50.308 tors. eta vs tors. theta energy: -100.144 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1356.454247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.454247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.654247 (E_RNA) where: Base-Base interactions energy: -829.573 where: short stacking energy: -363.476 Base-Backbone interact. energy: -3.039 local terms energy: -396.042069 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -76.192 flat angles C4'-P-C4' energy: -95.656 flat angles P-C4'-P energy: -73.667 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1283.288372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.288372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.888372 (E_RNA) where: Base-Base interactions energy: -740.913 where: short stacking energy: -335.219 Base-Backbone interact. energy: -2.448 local terms energy: -381.527760 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -83.277 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -88.618 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1146.614459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.614459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.214459 (E_RNA) where: Base-Base interactions energy: -741.808 where: short stacking energy: -341.271 Base-Backbone interact. energy: -2.314 local terms energy: -379.092972 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -79.697 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -53.325 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: -23.400 (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: 27 Temperature: 1.100000 Total energy: -1007.426219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.426219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.826219 (E_RNA) where: Base-Base interactions energy: -528.137 where: short stacking energy: -283.902 Base-Backbone interact. energy: -1.571 local terms energy: -375.118259 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -81.282 flat angles C4'-P-C4' energy: -85.756 flat angles P-C4'-P energy: -58.323 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -795.497002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.497002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.897002 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -222.634 Base-Backbone interact. energy: -1.297 local terms energy: -312.768652 where: bonds (distance) C4'-P energy: -72.219 bonds (distance) P-C4' energy: -73.533 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -56.507 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -853.564629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.564629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.564629 (E_RNA) where: Base-Base interactions energy: -503.145 where: short stacking energy: -271.524 Base-Backbone interact. energy: -0.448 local terms energy: -349.971806 where: bonds (distance) C4'-P energy: -74.263 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -85.060 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -773.119581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.119581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.719581 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -192.236 Base-Backbone interact. energy: 1.573 local terms energy: -290.051766 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -86.881 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -603.281276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.281276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481276 (E_RNA) where: Base-Base interactions energy: -335.969 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.163 local terms energy: -264.349416 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -569.431087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.431087 (E_RNA) where: Base-Base interactions energy: -279.078 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.946 local terms energy: -253.406833 where: bonds (distance) C4'-P energy: -78.577 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1368.794422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.794422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.194422 (E_RNA) where: Base-Base interactions energy: -860.096 where: short stacking energy: -390.130 Base-Backbone interact. energy: -0.512 local terms energy: -432.586274 where: bonds (distance) C4'-P energy: -83.291 bonds (distance) P-C4' energy: -85.364 flat angles C4'-P-C4' energy: -88.739 flat angles P-C4'-P energy: -68.543 tors. eta vs tors. theta energy: -106.649 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1342.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.085293 (E_RNA) where: Base-Base interactions energy: -794.830 where: short stacking energy: -340.002 Base-Backbone interact. energy: 1.157 local terms energy: -421.412003 where: bonds (distance) C4'-P energy: -94.657 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -89.655 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -88.997 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1352.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.427934 (E_RNA) where: Base-Base interactions energy: -804.605 where: short stacking energy: -344.769 Base-Backbone interact. energy: -1.352 local terms energy: -395.470153 where: bonds (distance) C4'-P energy: -74.694 bonds (distance) P-C4' energy: -85.034 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -106.082 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1112.772075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.772075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.172075 (E_RNA) where: Base-Base interactions energy: -721.826 where: short stacking energy: -330.234 Base-Backbone interact. energy: -1.409 local terms energy: -367.937202 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -88.127 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1041.217199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.217199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.817199 (E_RNA) where: Base-Base interactions energy: -575.906 where: short stacking energy: -298.899 Base-Backbone interact. energy: -1.920 local terms energy: -358.991350 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -81.196 flat angles C4'-P-C4' energy: -82.956 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -74.153 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -850.771194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.771194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.971194 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -234.214 Base-Backbone interact. energy: 1.663 local terms energy: -317.895180 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -76.526 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -863.063125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.063125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.063125 (E_RNA) where: Base-Base interactions energy: -534.898 where: short stacking energy: -261.826 Base-Backbone interact. energy: -2.052 local terms energy: -326.113371 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -751.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.975560 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -193.447 Base-Backbone interact. energy: -0.006 local terms energy: -256.544790 where: bonds (distance) C4'-P energy: -72.662 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -683.554552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.554552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.754552 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -179.822 Base-Backbone interact. energy: 1.689 local terms energy: -270.048796 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -16.570 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -573.133614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133614 (E_RNA) where: Base-Base interactions energy: -320.965 where: short stacking energy: -159.938 Base-Backbone interact. energy: 3.152 local terms energy: -255.320445 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -78.891 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1378.431832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.431832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.431832 (E_RNA) where: Base-Base interactions energy: -852.617 where: short stacking energy: -391.109 Base-Backbone interact. energy: -2.569 local terms energy: -442.245485 where: bonds (distance) C4'-P energy: -78.893 bonds (distance) P-C4' energy: -91.883 flat angles C4'-P-C4' energy: -100.038 flat angles P-C4'-P energy: -68.835 tors. eta vs tors. theta energy: -102.597 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1401.621339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.621339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.421339 (E_RNA) where: Base-Base interactions energy: -829.088 where: short stacking energy: -369.150 Base-Backbone interact. energy: 0.732 local terms energy: -413.064774 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -78.948 flat angles C4'-P-C4' energy: -91.658 flat angles P-C4'-P energy: -61.213 tors. eta vs tors. theta energy: -111.905 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1315.173225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.173225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.773225 (E_RNA) where: Base-Base interactions energy: -795.001 where: short stacking energy: -354.545 Base-Backbone interact. energy: -0.754 local terms energy: -406.017822 where: bonds (distance) C4'-P energy: -87.269 bonds (distance) P-C4' energy: -67.708 flat angles C4'-P-C4' energy: -92.494 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -104.733 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1144.657388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.657388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.057388 (E_RNA) where: Base-Base interactions energy: -714.917 where: short stacking energy: -333.582 Base-Backbone interact. energy: -0.815 local terms energy: -407.326231 where: bonds (distance) C4'-P energy: -84.651 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -91.203 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -95.435 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1093.051360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.051360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.051360 (E_RNA) where: Base-Base interactions energy: -622.748 where: short stacking energy: -294.261 Base-Backbone interact. energy: -0.262 local terms energy: -371.041543 where: bonds (distance) C4'-P energy: -86.910 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -83.824 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -81.751 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -855.810803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.810803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.810803 (E_RNA) where: Base-Base interactions energy: -521.489 where: short stacking energy: -273.428 Base-Backbone interact. energy: 2.419 local terms energy: -336.741209 where: bonds (distance) C4'-P energy: -69.850 bonds (distance) P-C4' energy: -74.952 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -912.826030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.826030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.426030 (E_RNA) where: Base-Base interactions energy: -485.540 where: short stacking energy: -268.907 Base-Backbone interact. energy: 1.170 local terms energy: -315.055969 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -65.926 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -757.028837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.028837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.028837 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -235.827 Base-Backbone interact. energy: -0.615 local terms energy: -266.744500 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -75.724 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -688.683737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.683737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.483737 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -187.996 Base-Backbone interact. energy: -1.615 local terms energy: -290.452282 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -80.946 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -547.447220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.447220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.447220 (E_RNA) where: Base-Base interactions energy: -289.269 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.665 local terms energy: -257.513038 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1461.923002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.923002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.123002 (E_RNA) where: Base-Base interactions energy: -870.096 where: short stacking energy: -386.789 Base-Backbone interact. energy: 1.537 local terms energy: -438.563836 where: bonds (distance) C4'-P energy: -75.648 bonds (distance) P-C4' energy: -94.669 flat angles C4'-P-C4' energy: -95.751 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -117.796 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1319.561963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.561963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.361963 (E_RNA) where: Base-Base interactions energy: -814.554 where: short stacking energy: -383.945 Base-Backbone interact. energy: -0.305 local terms energy: -425.502871 where: bonds (distance) C4'-P energy: -87.121 bonds (distance) P-C4' energy: -89.349 flat angles C4'-P-C4' energy: -86.660 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -105.024 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1288.966641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.966641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.166641 (E_RNA) where: Base-Base interactions energy: -785.777 where: short stacking energy: -350.294 Base-Backbone interact. energy: 1.179 local terms energy: -394.569186 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -81.616 flat angles C4'-P-C4' energy: -72.030 flat angles P-C4'-P energy: -65.843 tors. eta vs tors. theta energy: -101.131 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1159.749593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.749593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.149593 (E_RNA) where: Base-Base interactions energy: -739.012 where: short stacking energy: -323.908 Base-Backbone interact. energy: -0.304 local terms energy: -398.833662 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -89.144 flat angles C4'-P-C4' energy: -84.696 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -94.955 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1108.378768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.378768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.378768 (E_RNA) where: Base-Base interactions energy: -620.764 where: short stacking energy: -298.692 Base-Backbone interact. energy: 0.568 local terms energy: -380.182397 where: bonds (distance) C4'-P energy: -81.244 bonds (distance) P-C4' energy: -88.569 flat angles C4'-P-C4' energy: -92.445 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: -108.000 (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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -833.689472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.689472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.689472 (E_RNA) where: Base-Base interactions energy: -508.204 where: short stacking energy: -246.054 Base-Backbone interact. energy: -2.073 local terms energy: -323.412514 where: bonds (distance) C4'-P energy: -81.730 bonds (distance) P-C4' energy: -71.011 flat angles C4'-P-C4' energy: -76.114 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -873.511263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.511263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.911263 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -233.836 Base-Backbone interact. energy: -0.772 local terms energy: -319.473149 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -76.075 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -797.131716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.131716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.131716 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -205.665 Base-Backbone interact. energy: -2.327 local terms energy: -290.189190 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -73.010 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -659.015609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.015609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.015609 (E_RNA) where: Base-Base interactions energy: -349.329 where: short stacking energy: -163.232 Base-Backbone interact. energy: 0.347 local terms energy: -274.033315 where: bonds (distance) C4'-P energy: -83.858 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -563.015025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.215025 (E_RNA) where: Base-Base interactions energy: -294.271 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.019 local terms energy: -230.924388 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -73.982 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -0.236 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: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1481.655952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.655952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.455952 (E_RNA) where: Base-Base interactions energy: -866.503 where: short stacking energy: -405.740 Base-Backbone interact. energy: -1.401 local terms energy: -453.552238 where: bonds (distance) C4'-P energy: -85.741 bonds (distance) P-C4' energy: -96.174 flat angles C4'-P-C4' energy: -91.053 flat angles P-C4'-P energy: -68.672 tors. eta vs tors. theta energy: -111.913 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1314.140215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.140215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.740215 (E_RNA) where: Base-Base interactions energy: -825.596 where: short stacking energy: -392.475 Base-Backbone interact. energy: -2.949 local terms energy: -408.195503 where: bonds (distance) C4'-P energy: -86.436 bonds (distance) P-C4' energy: -71.966 flat angles C4'-P-C4' energy: -88.683 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -103.297 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1306.104796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.104796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.304796 (E_RNA) where: Base-Base interactions energy: -790.802 where: short stacking energy: -333.566 Base-Backbone interact. energy: -0.172 local terms energy: -396.331452 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -91.219 flat angles C4'-P-C4' energy: -88.785 flat angles P-C4'-P energy: -58.785 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1117.364913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.364913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.364913 (E_RNA) where: Base-Base interactions energy: -710.374 where: short stacking energy: -344.766 Base-Backbone interact. energy: 2.805 local terms energy: -400.796125 where: bonds (distance) C4'-P energy: -83.521 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -95.341 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -91.574 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1117.379236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.379236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.379236 (E_RNA) where: Base-Base interactions energy: -610.471 where: short stacking energy: -315.473 Base-Backbone interact. energy: -2.476 local terms energy: -405.431752 where: bonds (distance) C4'-P energy: -99.175 bonds (distance) P-C4' energy: -89.521 flat angles C4'-P-C4' energy: -84.590 flat angles P-C4'-P energy: -58.292 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1011.371324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.371324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.571324 (E_RNA) where: Base-Base interactions energy: -552.715 where: short stacking energy: -265.778 Base-Backbone interact. energy: 0.535 local terms energy: -322.392231 where: bonds (distance) C4'-P energy: -83.252 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -806.285358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.285358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.285358 (E_RNA) where: Base-Base interactions energy: -503.067 where: short stacking energy: -244.195 Base-Backbone interact. energy: 1.688 local terms energy: -304.906917 where: bonds (distance) C4'-P energy: -75.135 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -852.256345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.256345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.256345 (E_RNA) where: Base-Base interactions energy: -467.909 where: short stacking energy: -206.245 Base-Backbone interact. energy: -2.201 local terms energy: -292.146862 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -82.397 flat angles C4'-P-C4' energy: -67.649 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -709.574829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.574829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.574829 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -222.625 Base-Backbone interact. energy: 5.426 local terms energy: -248.158976 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -73.309 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -630.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773165 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -163.193 Base-Backbone interact. energy: -1.672 local terms energy: -225.684047 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -16.205 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: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1507.583979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.583979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.383979 (E_RNA) where: Base-Base interactions energy: -887.754 where: short stacking energy: -418.591 Base-Backbone interact. energy: -3.572 local terms energy: -456.058540 where: bonds (distance) C4'-P energy: -90.630 bonds (distance) P-C4' energy: -90.882 flat angles C4'-P-C4' energy: -91.946 flat angles P-C4'-P energy: -64.655 tors. eta vs tors. theta energy: -117.945 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1309.010216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.010216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.210216 (E_RNA) where: Base-Base interactions energy: -809.716 where: short stacking energy: -367.439 Base-Backbone interact. energy: -5.199 local terms energy: -411.295414 where: bonds (distance) C4'-P energy: -81.842 bonds (distance) P-C4' energy: -79.854 flat angles C4'-P-C4' energy: -94.364 flat angles P-C4'-P energy: -65.506 tors. eta vs tors. theta energy: -89.729 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1281.316105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.316105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.516105 (E_RNA) where: Base-Base interactions energy: -760.908 where: short stacking energy: -326.821 Base-Backbone interact. energy: 1.245 local terms energy: -402.852700 where: bonds (distance) C4'-P energy: -83.265 bonds (distance) P-C4' energy: -94.343 flat angles C4'-P-C4' energy: -79.361 flat angles P-C4'-P energy: -59.114 tors. eta vs tors. theta energy: -86.770 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1139.351095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.351095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.751095 (E_RNA) where: Base-Base interactions energy: -752.921 where: short stacking energy: -349.870 Base-Backbone interact. energy: -0.854 local terms energy: -372.976306 where: bonds (distance) C4'-P energy: -74.215 bonds (distance) P-C4' energy: -77.631 flat angles C4'-P-C4' energy: -85.487 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -91.714 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1042.519737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.519737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.719737 (E_RNA) where: Base-Base interactions energy: -569.745 where: short stacking energy: -271.128 Base-Backbone interact. energy: -1.495 local terms energy: -361.479842 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -79.980 flat angles C4'-P-C4' energy: -87.877 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1055.831726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.831726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.231726 (E_RNA) where: Base-Base interactions energy: -570.033 where: short stacking energy: -252.565 Base-Backbone interact. energy: 2.047 local terms energy: -340.245650 where: bonds (distance) C4'-P energy: -77.360 bonds (distance) P-C4' energy: -74.315 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -53.199 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -925.915538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.915538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.115538 (E_RNA) where: Base-Base interactions energy: -533.201 where: short stacking energy: -262.577 Base-Backbone interact. energy: -0.797 local terms energy: -300.117271 where: bonds (distance) C4'-P energy: -71.517 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -739.400681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.400681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.400681 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -212.006 Base-Backbone interact. energy: 0.051 local terms energy: -300.006464 where: bonds (distance) C4'-P energy: -61.115 bonds (distance) P-C4' energy: -69.266 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -650.054163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.054163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.654163 (E_RNA) where: Base-Base interactions energy: -352.757 where: short stacking energy: -162.894 Base-Backbone interact. energy: 7.595 local terms energy: -272.491526 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -620.017100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.017100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617100 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.572 local terms energy: -260.227177 where: bonds (distance) C4'-P energy: -67.027 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1502.855221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.055221 (E_RNA) where: Base-Base interactions energy: -895.501 where: short stacking energy: -430.389 Base-Backbone interact. energy: -3.155 local terms energy: -449.398897 where: bonds (distance) C4'-P energy: -84.840 bonds (distance) P-C4' energy: -84.194 flat angles C4'-P-C4' energy: -84.396 flat angles P-C4'-P energy: -71.342 tors. eta vs tors. theta energy: -124.627 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1308.719212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.719212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.919212 (E_RNA) where: Base-Base interactions energy: -827.585 where: short stacking energy: -369.445 Base-Backbone interact. energy: -0.286 local terms energy: -398.048384 where: bonds (distance) C4'-P energy: -88.000 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -83.726 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -92.933 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1294.802464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.802464 (E_RNA) where: Base-Base interactions energy: -791.065 where: short stacking energy: -328.136 Base-Backbone interact. energy: -2.498 local terms energy: -375.239915 where: bonds (distance) C4'-P energy: -81.006 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -86.182 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1146.983993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.983993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.383993 (E_RNA) where: Base-Base interactions energy: -748.815 where: short stacking energy: -345.496 Base-Backbone interact. energy: -1.560 local terms energy: -384.009388 where: bonds (distance) C4'-P energy: -74.954 bonds (distance) P-C4' energy: -86.126 flat angles C4'-P-C4' energy: -87.699 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -98.637 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1102.798679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.798679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.398679 (E_RNA) where: Base-Base interactions energy: -629.283 where: short stacking energy: -318.019 Base-Backbone interact. energy: -1.851 local terms energy: -367.264468 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1157.058497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.058497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.658497 (E_RNA) where: Base-Base interactions energy: -654.666 where: short stacking energy: -281.017 Base-Backbone interact. energy: -1.903 local terms energy: -351.089466 where: bonds (distance) C4'-P energy: -64.946 bonds (distance) P-C4' energy: -83.861 flat angles C4'-P-C4' energy: -86.292 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -957.045382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.045382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.845382 (E_RNA) where: Base-Base interactions energy: -531.796 where: short stacking energy: -248.866 Base-Backbone interact. energy: 1.121 local terms energy: -311.169815 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -702.400778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.400778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.400778 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -179.523 Base-Backbone interact. energy: -1.643 local terms energy: -282.650923 where: bonds (distance) C4'-P energy: -73.584 bonds (distance) P-C4' energy: -75.527 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -717.136680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.136680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.736680 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -195.429 Base-Backbone interact. energy: -2.449 local terms energy: -254.461338 where: bonds (distance) C4'-P energy: -74.923 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -569.320892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.720892 (E_RNA) where: Base-Base interactions energy: -286.469 where: short stacking energy: -146.145 Base-Backbone interact. energy: 0.620 local terms energy: -252.871850 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -77.288 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1503.672484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.672484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.072484 (E_RNA) where: Base-Base interactions energy: -907.320 where: short stacking energy: -428.502 Base-Backbone interact. energy: 5.744 local terms energy: -445.497006 where: bonds (distance) C4'-P energy: -76.632 bonds (distance) P-C4' energy: -79.338 flat angles C4'-P-C4' energy: -95.496 flat angles P-C4'-P energy: -65.758 tors. eta vs tors. theta energy: -128.273 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1302.902519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.902519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.302519 (E_RNA) where: Base-Base interactions energy: -798.979 where: short stacking energy: -370.367 Base-Backbone interact. energy: 0.962 local terms energy: -420.285345 where: bonds (distance) C4'-P energy: -81.806 bonds (distance) P-C4' energy: -83.117 flat angles C4'-P-C4' energy: -89.694 flat angles P-C4'-P energy: -67.214 tors. eta vs tors. theta energy: -98.455 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1331.088737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.088737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.888737 (E_RNA) where: Base-Base interactions energy: -819.753 where: short stacking energy: -353.271 Base-Backbone interact. energy: -2.002 local terms energy: -376.133691 where: bonds (distance) C4'-P energy: -90.489 bonds (distance) P-C4' energy: -78.576 flat angles C4'-P-C4' energy: -66.927 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1146.597109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.597109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.797109 (E_RNA) where: Base-Base interactions energy: -739.882 where: short stacking energy: -334.349 Base-Backbone interact. energy: 1.011 local terms energy: -387.925709 where: bonds (distance) C4'-P energy: -80.606 bonds (distance) P-C4' energy: -73.175 flat angles C4'-P-C4' energy: -86.974 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -90.270 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1213.250719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.250719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.650719 (E_RNA) where: Base-Base interactions energy: -679.552 where: short stacking energy: -293.322 Base-Backbone interact. energy: -1.036 local terms energy: -385.062465 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -89.027 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -79.331 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1036.937195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.937195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.937195 (E_RNA) where: Base-Base interactions energy: -584.073 where: short stacking energy: -282.485 Base-Backbone interact. energy: -0.439 local terms energy: -344.424715 where: bonds (distance) C4'-P energy: -84.466 bonds (distance) P-C4' energy: -75.088 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1001.399901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.399901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.599901 (E_RNA) where: Base-Base interactions energy: -568.611 where: short stacking energy: -234.887 Base-Backbone interact. energy: 0.258 local terms energy: -323.246460 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -73.216 flat angles C4'-P-C4' energy: -85.008 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: -109.800 (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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -690.485772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.485772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.485772 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -212.393 Base-Backbone interact. energy: -0.760 local terms energy: -271.891293 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -78.018 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -776.748601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.748601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.148601 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -218.582 Base-Backbone interact. energy: 2.351 local terms energy: -290.408103 where: bonds (distance) C4'-P energy: -67.742 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -582.172933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572933 (E_RNA) where: Base-Base interactions energy: -277.659 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.059 local terms energy: -246.855092 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -75.716 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1494.056182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.056182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.256182 (E_RNA) where: Base-Base interactions energy: -891.386 where: short stacking energy: -418.659 Base-Backbone interact. energy: -0.706 local terms energy: -447.164671 where: bonds (distance) C4'-P energy: -89.649 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -101.368 flat angles P-C4'-P energy: -70.575 tors. eta vs tors. theta energy: -111.836 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1365.766715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.766715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.966715 (E_RNA) where: Base-Base interactions energy: -839.923 where: short stacking energy: -370.848 Base-Backbone interact. energy: -0.965 local terms energy: -388.078355 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -85.562 flat angles C4'-P-C4' energy: -83.325 flat angles P-C4'-P energy: -70.427 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: -136.800 (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: 35 Temperature: 1.000000 Total energy: -1243.971928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.971928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.371928 (E_RNA) where: Base-Base interactions energy: -783.413 where: short stacking energy: -382.708 Base-Backbone interact. energy: 0.756 local terms energy: -376.715668 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -86.792 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -102.894 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1202.033111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.033111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.433111 (E_RNA) where: Base-Base interactions energy: -669.706 where: short stacking energy: -289.828 Base-Backbone interact. energy: 4.559 local terms energy: -380.286349 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -93.924 flat angles P-C4'-P energy: -64.772 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1121.784431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.784431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.984431 (E_RNA) where: Base-Base interactions energy: -713.193 where: short stacking energy: -338.964 Base-Backbone interact. energy: -1.918 local terms energy: -386.872632 where: bonds (distance) C4'-P energy: -71.794 bonds (distance) P-C4' energy: -72.625 flat angles C4'-P-C4' energy: -87.638 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -101.504 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1058.855623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.855623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.055623 (E_RNA) where: Base-Base interactions energy: -598.163 where: short stacking energy: -269.046 Base-Backbone interact. energy: -2.129 local terms energy: -348.763931 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -83.081 flat angles C4'-P-C4' energy: -81.211 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1037.554185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.554185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.354185 (E_RNA) where: Base-Base interactions energy: -586.623 where: short stacking energy: -278.856 Base-Backbone interact. energy: -0.380 local terms energy: -344.350950 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -78.555 flat angles C4'-P-C4' energy: -74.871 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -821.065533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.065533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.465533 (E_RNA) where: Base-Base interactions energy: -473.084 where: short stacking energy: -223.626 Base-Backbone interact. energy: -1.671 local terms energy: -279.710572 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -592.369759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369759 (E_RNA) where: Base-Base interactions energy: -312.218 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.506 local terms energy: -279.645099 where: bonds (distance) C4'-P energy: -77.470 bonds (distance) P-C4' energy: -72.810 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -603.971419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971419 (E_RNA) where: Base-Base interactions energy: -283.925 where: short stacking energy: -157.048 Base-Backbone interact. energy: -1.728 local terms energy: -255.318878 where: bonds (distance) C4'-P energy: -72.494 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1494.828205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.828205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.228205 (E_RNA) where: Base-Base interactions energy: -880.446 where: short stacking energy: -423.242 Base-Backbone interact. energy: -0.888 local terms energy: -456.893924 where: bonds (distance) C4'-P energy: -82.226 bonds (distance) P-C4' energy: -82.353 flat angles C4'-P-C4' energy: -92.803 flat angles P-C4'-P energy: -69.985 tors. eta vs tors. theta energy: -129.527 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1395.285030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.285030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.485030 (E_RNA) where: Base-Base interactions energy: -856.584 where: short stacking energy: -340.443 Base-Backbone interact. energy: 1.564 local terms energy: -403.464510 where: bonds (distance) C4'-P energy: -78.993 bonds (distance) P-C4' energy: -77.692 flat angles C4'-P-C4' energy: -96.517 flat angles P-C4'-P energy: -61.992 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1304.960061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.960061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.960061 (E_RNA) where: Base-Base interactions energy: -752.407 where: short stacking energy: -355.690 Base-Backbone interact. energy: -1.081 local terms energy: -398.472027 where: bonds (distance) C4'-P energy: -84.637 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -91.006 flat angles P-C4'-P energy: -64.277 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1201.672956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.672956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.672956 (E_RNA) where: Base-Base interactions energy: -730.362 where: short stacking energy: -335.764 Base-Backbone interact. energy: -4.370 local terms energy: -385.941106 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -79.541 flat angles C4'-P-C4' energy: -82.642 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -91.897 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1145.372732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.372732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.772732 (E_RNA) where: Base-Base interactions energy: -641.091 where: short stacking energy: -309.411 Base-Backbone interact. energy: -1.381 local terms energy: -391.300936 where: bonds (distance) C4'-P energy: -76.871 bonds (distance) P-C4' energy: -88.420 flat angles C4'-P-C4' energy: -89.845 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1036.873513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.873513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.673513 (E_RNA) where: Base-Base interactions energy: -657.363 where: short stacking energy: -293.552 Base-Backbone interact. energy: -1.275 local terms energy: -371.034680 where: bonds (distance) C4'-P energy: -72.187 bonds (distance) P-C4' energy: -68.817 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -93.698 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -961.009847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.009847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.809847 (E_RNA) where: Base-Base interactions energy: -548.582 where: short stacking energy: -268.061 Base-Backbone interact. energy: 2.181 local terms energy: -308.408375 where: bonds (distance) C4'-P energy: -78.036 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -845.619163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.619163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.819163 (E_RNA) where: Base-Base interactions energy: -492.081 where: short stacking energy: -212.627 Base-Backbone interact. energy: -0.577 local terms energy: -288.160748 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -76.178 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -619.390909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.390909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390909 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -166.362 Base-Backbone interact. energy: 2.535 local terms energy: -253.436865 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: -63.000 (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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -564.776505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.776505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776505 (E_RNA) where: Base-Base interactions energy: -299.713 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.433 local terms energy: -264.630559 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -73.542 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1509.793541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.793541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.793541 (E_RNA) where: Base-Base interactions energy: -903.631 where: short stacking energy: -426.097 Base-Backbone interact. energy: -1.630 local terms energy: -451.532343 where: bonds (distance) C4'-P energy: -90.606 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -101.110 flat angles P-C4'-P energy: -67.972 tors. eta vs tors. theta energy: -117.116 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1343.885485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.885485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.685485 (E_RNA) where: Base-Base interactions energy: -778.900 where: short stacking energy: -376.073 Base-Backbone interact. energy: 0.063 local terms energy: -413.848502 where: bonds (distance) C4'-P energy: -79.161 bonds (distance) P-C4' energy: -77.198 flat angles C4'-P-C4' energy: -97.914 flat angles P-C4'-P energy: -60.424 tors. eta vs tors. theta energy: -99.151 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1392.626308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.626308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.226308 (E_RNA) where: Base-Base interactions energy: -858.182 where: short stacking energy: -354.193 Base-Backbone interact. energy: -0.747 local terms energy: -402.298159 where: bonds (distance) C4'-P energy: -85.083 bonds (distance) P-C4' energy: -76.284 flat angles C4'-P-C4' energy: -89.571 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -94.193 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1148.732156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.732156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.332156 (E_RNA) where: Base-Base interactions energy: -695.686 where: short stacking energy: -307.087 Base-Backbone interact. energy: -4.647 local terms energy: -370.999042 where: bonds (distance) C4'-P energy: -81.474 bonds (distance) P-C4' energy: -77.389 flat angles C4'-P-C4' energy: -79.571 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: -77.400 (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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1165.550520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.550520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.950520 (E_RNA) where: Base-Base interactions energy: -683.378 where: short stacking energy: -311.650 Base-Backbone interact. energy: -0.420 local terms energy: -370.152390 where: bonds (distance) C4'-P energy: -77.105 bonds (distance) P-C4' energy: -85.614 flat angles C4'-P-C4' energy: -73.706 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -77.247 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -985.809224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.809224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.009224 (E_RNA) where: Base-Base interactions energy: -605.544 where: short stacking energy: -294.875 Base-Backbone interact. energy: -0.345 local terms energy: -369.120490 where: bonds (distance) C4'-P energy: -78.348 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -83.805 flat angles P-C4'-P energy: -56.093 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -951.055528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.055528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.455528 (E_RNA) where: Base-Base interactions energy: -542.836 where: short stacking energy: -271.451 Base-Backbone interact. energy: 3.085 local terms energy: -299.703659 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -849.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.294067 (E_RNA) where: Base-Base interactions energy: -521.413 where: short stacking energy: -255.797 Base-Backbone interact. energy: 4.575 local terms energy: -271.455559 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -619.860975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.860975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.060975 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -148.253 Base-Backbone interact. energy: -3.224 local terms energy: -243.453827 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: -73.800 (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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -521.643628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643628 (E_RNA) where: Base-Base interactions energy: -256.590 where: short stacking energy: -130.311 Base-Backbone interact. energy: 1.213 local terms energy: -266.266523 where: bonds (distance) C4'-P energy: -88.261 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1517.384149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.384149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.184149 (E_RNA) where: Base-Base interactions energy: -912.086 where: short stacking energy: -416.606 Base-Backbone interact. energy: -3.609 local terms energy: -450.489428 where: bonds (distance) C4'-P energy: -84.761 bonds (distance) P-C4' energy: -83.800 flat angles C4'-P-C4' energy: -92.805 flat angles P-C4'-P energy: -74.347 tors. eta vs tors. theta energy: -114.777 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1387.590086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.590086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.790086 (E_RNA) where: Base-Base interactions energy: -814.705 where: short stacking energy: -381.255 Base-Backbone interact. energy: -1.928 local terms energy: -416.157861 where: bonds (distance) C4'-P energy: -75.851 bonds (distance) P-C4' energy: -82.621 flat angles C4'-P-C4' energy: -88.367 flat angles P-C4'-P energy: -60.018 tors. eta vs tors. theta energy: -109.301 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1386.850483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.850483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.050483 (E_RNA) where: Base-Base interactions energy: -819.223 where: short stacking energy: -347.026 Base-Backbone interact. energy: -1.518 local terms energy: -429.309002 where: bonds (distance) C4'-P energy: -86.546 bonds (distance) P-C4' energy: -90.281 flat angles C4'-P-C4' energy: -91.857 flat angles P-C4'-P energy: -66.274 tors. eta vs tors. theta energy: -94.351 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1099.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.349398 (E_RNA) where: Base-Base interactions energy: -665.737 where: short stacking energy: -306.887 Base-Backbone interact. energy: -1.682 local terms energy: -345.930313 where: bonds (distance) C4'-P energy: -74.609 bonds (distance) P-C4' energy: -71.954 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1129.081685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.081685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.881685 (E_RNA) where: Base-Base interactions energy: -640.469 where: short stacking energy: -312.874 Base-Backbone interact. energy: -1.048 local terms energy: -381.364441 where: bonds (distance) C4'-P energy: -88.460 bonds (distance) P-C4' energy: -75.421 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -75.460 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -929.551148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.551148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.151148 (E_RNA) where: Base-Base interactions energy: -572.458 where: short stacking energy: -286.291 Base-Backbone interact. energy: -1.917 local terms energy: -349.776504 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -77.176 flat angles C4'-P-C4' energy: -80.892 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -919.570052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.570052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.370052 (E_RNA) where: Base-Base interactions energy: -487.020 where: short stacking energy: -221.292 Base-Backbone interact. energy: -1.526 local terms energy: -324.824388 where: bonds (distance) C4'-P energy: -80.002 bonds (distance) P-C4' energy: -80.500 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -48.179 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -900.858991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.258991 (E_RNA) where: Base-Base interactions energy: -533.318 where: short stacking energy: -226.657 Base-Backbone interact. energy: -1.082 local terms energy: -299.859260 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -82.592 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -829.520133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.520133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.320133 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -207.222 Base-Backbone interact. energy: 0.440 local terms energy: -277.993197 where: bonds (distance) C4'-P energy: -76.808 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -434.176758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.176758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.376758 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -102.954 Base-Backbone interact. energy: 0.910 local terms energy: -237.182194 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -82.866 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: 11.468 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1521.015119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.015119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.215119 (E_RNA) where: Base-Base interactions energy: -906.390 where: short stacking energy: -400.100 Base-Backbone interact. energy: -1.839 local terms energy: -457.986599 where: bonds (distance) C4'-P energy: -84.455 bonds (distance) P-C4' energy: -94.767 flat angles C4'-P-C4' energy: -97.686 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -113.651 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1396.913185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.913185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.513185 (E_RNA) where: Base-Base interactions energy: -800.725 where: short stacking energy: -363.982 Base-Backbone interact. energy: -1.210 local terms energy: -436.577830 where: bonds (distance) C4'-P energy: -88.920 bonds (distance) P-C4' energy: -91.234 flat angles C4'-P-C4' energy: -96.326 flat angles P-C4'-P energy: -62.400 tors. eta vs tors. theta energy: -97.698 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1351.650382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.650382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.850382 (E_RNA) where: Base-Base interactions energy: -819.651 where: short stacking energy: -326.900 Base-Backbone interact. energy: -1.914 local terms energy: -402.285083 where: bonds (distance) C4'-P energy: -86.461 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -87.512 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1222.316894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.316894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.716894 (E_RNA) where: Base-Base interactions energy: -711.203 where: short stacking energy: -354.532 Base-Backbone interact. energy: -1.868 local terms energy: -397.646655 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -94.400 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -96.703 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1070.061065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.061065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.661065 (E_RNA) where: Base-Base interactions energy: -640.729 where: short stacking energy: -280.187 Base-Backbone interact. energy: 1.841 local terms energy: -353.772866 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -81.251 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -993.197522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.197522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.197522 (E_RNA) where: Base-Base interactions energy: -538.729 where: short stacking energy: -262.688 Base-Backbone interact. energy: -0.646 local terms energy: -336.823082 where: bonds (distance) C4'-P energy: -76.643 bonds (distance) P-C4' energy: -68.448 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -860.588864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.588864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.988864 (E_RNA) where: Base-Base interactions energy: -515.993 where: short stacking energy: -269.820 Base-Backbone interact. energy: 0.986 local terms energy: -332.981594 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -885.280731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.280731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.480731 (E_RNA) where: Base-Base interactions energy: -516.439 where: short stacking energy: -227.779 Base-Backbone interact. energy: 4.360 local terms energy: -308.401567 where: bonds (distance) C4'-P energy: -70.169 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -77.335 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -861.566103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.566103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.966103 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -209.187 Base-Backbone interact. energy: 0.091 local terms energy: -255.811790 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -390.249686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.249686 (E_RNA) where: Base-Base interactions energy: -163.060 where: short stacking energy: -91.757 Base-Backbone interact. energy: 0.868 local terms energy: -228.057543 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -86.572 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: 18.552 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1520.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.910136 (E_RNA) where: Base-Base interactions energy: -911.730 where: short stacking energy: -434.460 Base-Backbone interact. energy: -2.556 local terms energy: -447.624816 where: bonds (distance) C4'-P energy: -85.270 bonds (distance) P-C4' energy: -86.282 flat angles C4'-P-C4' energy: -90.770 flat angles P-C4'-P energy: -67.824 tors. eta vs tors. theta energy: -117.479 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1384.454667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.454667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.654667 (E_RNA) where: Base-Base interactions energy: -809.607 where: short stacking energy: -387.359 Base-Backbone interact. energy: -2.559 local terms energy: -417.488716 where: bonds (distance) C4'-P energy: -74.995 bonds (distance) P-C4' energy: -85.123 flat angles C4'-P-C4' energy: -96.497 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -98.782 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1364.874016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.874016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.474016 (E_RNA) where: Base-Base interactions energy: -834.338 where: short stacking energy: -347.369 Base-Backbone interact. energy: 0.025 local terms energy: -399.161113 where: bonds (distance) C4'-P energy: -88.991 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -82.228 flat angles P-C4'-P energy: -50.629 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1200.790510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.790510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.590510 (E_RNA) where: Base-Base interactions energy: -687.226 where: short stacking energy: -319.079 Base-Backbone interact. energy: -2.074 local terms energy: -396.291163 where: bonds (distance) C4'-P energy: -75.465 bonds (distance) P-C4' energy: -87.178 flat angles C4'-P-C4' energy: -88.001 flat angles P-C4'-P energy: -60.632 tors. eta vs tors. theta energy: -85.015 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1045.478839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.478839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.878839 (E_RNA) where: Base-Base interactions energy: -579.392 where: short stacking energy: -302.840 Base-Backbone interact. energy: -1.302 local terms energy: -353.185197 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -83.211 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -978.423310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.423310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.023310 (E_RNA) where: Base-Base interactions energy: -558.823 where: short stacking energy: -250.180 Base-Backbone interact. energy: -3.429 local terms energy: -329.772248 where: bonds (distance) C4'-P energy: -77.330 bonds (distance) P-C4' energy: -78.558 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -86.400 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -916.556942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.556942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.356942 (E_RNA) where: Base-Base interactions energy: -541.487 where: short stacking energy: -226.205 Base-Backbone interact. energy: 0.811 local terms energy: -296.680847 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -73.959 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -734.471904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.471904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.271904 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -207.446 Base-Backbone interact. energy: -1.928 local terms energy: -275.764782 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -73.958 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -968.467583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.467583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.467583 (E_RNA) where: Base-Base interactions energy: -502.889 where: short stacking energy: -229.328 Base-Backbone interact. energy: -1.400 local terms energy: -311.179241 where: bonds (distance) C4'-P energy: -68.278 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: -153.000 (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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -383.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.656774 (E_RNA) where: Base-Base interactions energy: -144.587 where: short stacking energy: -103.775 Base-Backbone interact. energy: 1.206 local terms energy: -218.274865 where: bonds (distance) C4'-P energy: -70.092 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: 3.074 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1526.834880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.834880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.234880 (E_RNA) where: Base-Base interactions energy: -901.929 where: short stacking energy: -421.166 Base-Backbone interact. energy: 1.096 local terms energy: -469.401030 where: bonds (distance) C4'-P energy: -81.446 bonds (distance) P-C4' energy: -98.231 flat angles C4'-P-C4' energy: -98.253 flat angles P-C4'-P energy: -65.657 tors. eta vs tors. theta energy: -125.814 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1410.110546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.110546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.710546 (E_RNA) where: Base-Base interactions energy: -834.911 where: short stacking energy: -345.956 Base-Backbone interact. energy: -3.394 local terms energy: -431.405234 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -99.751 flat angles C4'-P-C4' energy: -96.876 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -99.623 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1368.894288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.894288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.894288 (E_RNA) where: Base-Base interactions energy: -790.090 where: short stacking energy: -365.269 Base-Backbone interact. energy: -1.371 local terms energy: -415.433296 where: bonds (distance) C4'-P energy: -75.379 bonds (distance) P-C4' energy: -91.013 flat angles C4'-P-C4' energy: -99.483 flat angles P-C4'-P energy: -61.040 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1231.413961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.413961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.413961 (E_RNA) where: Base-Base interactions energy: -718.396 where: short stacking energy: -328.346 Base-Backbone interact. energy: 0.558 local terms energy: -396.575549 where: bonds (distance) C4'-P energy: -75.055 bonds (distance) P-C4' energy: -81.709 flat angles C4'-P-C4' energy: -96.751 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -90.478 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1080.422059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.422059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.422059 (E_RNA) where: Base-Base interactions energy: -598.334 where: short stacking energy: -333.330 Base-Backbone interact. energy: -0.232 local terms energy: -364.856290 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -72.082 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -50.034 tors. eta vs tors. theta energy: -98.727 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -945.344782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.344782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.144782 (E_RNA) where: Base-Base interactions energy: -530.127 where: short stacking energy: -256.869 Base-Backbone interact. energy: 3.917 local terms energy: -339.934893 where: bonds (distance) C4'-P energy: -78.383 bonds (distance) P-C4' energy: -82.351 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -930.013425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.013425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.813425 (E_RNA) where: Base-Base interactions energy: -546.812 where: short stacking energy: -240.292 Base-Backbone interact. energy: -0.176 local terms energy: -312.825724 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -68.849 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -58.561 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -966.569280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.569280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.569280 (E_RNA) where: Base-Base interactions energy: -514.662 where: short stacking energy: -243.091 Base-Backbone interact. energy: 0.158 local terms energy: -299.065609 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -50.020 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -628.061105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.061105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661105 (E_RNA) where: Base-Base interactions energy: -344.623 where: short stacking energy: -161.283 Base-Backbone interact. energy: 4.639 local terms energy: -264.676704 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -460.906174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.906174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.106174 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -107.664 Base-Backbone interact. energy: -1.198 local terms energy: -202.481859 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: 11.091 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1535.624143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.624143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.224143 (E_RNA) where: Base-Base interactions energy: -912.560 where: short stacking energy: -420.166 Base-Backbone interact. energy: -1.719 local terms energy: -462.945643 where: bonds (distance) C4'-P energy: -89.786 bonds (distance) P-C4' energy: -81.344 flat angles C4'-P-C4' energy: -96.904 flat angles P-C4'-P energy: -66.229 tors. eta vs tors. theta energy: -128.683 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1423.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.516805 (E_RNA) where: Base-Base interactions energy: -886.796 where: short stacking energy: -371.088 Base-Backbone interact. energy: -2.835 local terms energy: -400.885914 where: bonds (distance) C4'-P energy: -84.164 bonds (distance) P-C4' energy: -77.774 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -54.651 tors. eta vs tors. theta energy: -103.717 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1359.474806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.474806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.274806 (E_RNA) where: Base-Base interactions energy: -802.171 where: short stacking energy: -398.332 Base-Backbone interact. energy: 0.131 local terms energy: -397.234753 where: bonds (distance) C4'-P energy: -72.693 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -95.105 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -101.090 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1211.964694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.964694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.764694 (E_RNA) where: Base-Base interactions energy: -712.323 where: short stacking energy: -327.955 Base-Backbone interact. energy: -0.533 local terms energy: -392.908441 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -90.205 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -97.052 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1047.667844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.667844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.867844 (E_RNA) where: Base-Base interactions energy: -568.161 where: short stacking energy: -286.423 Base-Backbone interact. energy: -2.416 local terms energy: -367.290157 where: bonds (distance) C4'-P energy: -87.094 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -86.822 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -79.223 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1030.373518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.373518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.773518 (E_RNA) where: Base-Base interactions energy: -612.586 where: short stacking energy: -295.432 Base-Backbone interact. energy: -2.001 local terms energy: -331.187137 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -84.086 flat angles C4'-P-C4' energy: -77.748 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1034.115197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.115197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.315197 (E_RNA) where: Base-Base interactions energy: -569.170 where: short stacking energy: -260.655 Base-Backbone interact. energy: -4.370 local terms energy: -305.774872 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -86.917 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -899.643237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.643237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.843237 (E_RNA) where: Base-Base interactions energy: -515.183 where: short stacking energy: -224.617 Base-Backbone interact. energy: 0.105 local terms energy: -310.764976 where: bonds (distance) C4'-P energy: -78.244 bonds (distance) P-C4' energy: -72.602 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -611.312883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512883 (E_RNA) where: Base-Base interactions energy: -313.515 where: short stacking energy: -155.100 Base-Backbone interact. energy: -1.555 local terms energy: -258.443377 where: bonds (distance) C4'-P energy: -68.981 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -6.571 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: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -555.192546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992546 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -134.222 Base-Backbone interact. energy: 4.026 local terms energy: -223.174602 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1525.929422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.929422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.729422 (E_RNA) where: Base-Base interactions energy: -911.573 where: short stacking energy: -413.762 Base-Backbone interact. energy: -0.933 local terms energy: -453.223428 where: bonds (distance) C4'-P energy: -84.800 bonds (distance) P-C4' energy: -88.851 flat angles C4'-P-C4' energy: -93.958 flat angles P-C4'-P energy: -62.603 tors. eta vs tors. theta energy: -123.011 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1468.418668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.418668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.018668 (E_RNA) where: Base-Base interactions energy: -901.341 where: short stacking energy: -369.111 Base-Backbone interact. energy: -3.478 local terms energy: -423.199311 where: bonds (distance) C4'-P energy: -87.500 bonds (distance) P-C4' energy: -78.464 flat angles C4'-P-C4' energy: -94.362 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -108.706 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1352.328836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.328836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.328836 (E_RNA) where: Base-Base interactions energy: -796.947 where: short stacking energy: -388.319 Base-Backbone interact. energy: -1.733 local terms energy: -391.649242 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -72.589 flat angles C4'-P-C4' energy: -93.868 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -100.188 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1226.100962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.100962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.900962 (E_RNA) where: Base-Base interactions energy: -723.631 where: short stacking energy: -343.991 Base-Backbone interact. energy: -1.814 local terms energy: -385.455515 where: bonds (distance) C4'-P energy: -75.615 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -87.348 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -98.600 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1060.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.037929 (E_RNA) where: Base-Base interactions energy: -583.122 where: short stacking energy: -313.823 Base-Backbone interact. energy: -2.269 local terms energy: -365.647187 where: bonds (distance) C4'-P energy: -75.754 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -86.104 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1173.686715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.686715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.086715 (E_RNA) where: Base-Base interactions energy: -670.238 where: short stacking energy: -302.099 Base-Backbone interact. energy: -2.364 local terms energy: -344.483951 where: bonds (distance) C4'-P energy: -78.916 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -70.578 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -72.553 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -986.638650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.638650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.238650 (E_RNA) where: Base-Base interactions energy: -602.706 where: short stacking energy: -241.081 Base-Backbone interact. energy: -3.594 local terms energy: -302.937830 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: -77.400 (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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -834.294220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.294220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.294220 (E_RNA) where: Base-Base interactions energy: -501.269 where: short stacking energy: -212.694 Base-Backbone interact. energy: 4.321 local terms energy: -274.345522 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -74.325 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -63.000 (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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -609.489400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489400 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -182.990 Base-Backbone interact. energy: 4.669 local terms energy: -268.027986 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -71.469 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: -27.000 (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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -758.066705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.066705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.666705 (E_RNA) where: Base-Base interactions energy: -382.013 where: short stacking energy: -180.601 Base-Backbone interact. energy: -2.887 local terms energy: -259.766992 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1529.686991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.686991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.086991 (E_RNA) where: Base-Base interactions energy: -930.820 where: short stacking energy: -428.194 Base-Backbone interact. energy: -0.079 local terms energy: -442.188287 where: bonds (distance) C4'-P energy: -74.113 bonds (distance) P-C4' energy: -91.148 flat angles C4'-P-C4' energy: -98.166 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -124.870 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1469.118305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.118305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.318305 (E_RNA) where: Base-Base interactions energy: -893.089 where: short stacking energy: -391.967 Base-Backbone interact. energy: -2.780 local terms energy: -427.449974 where: bonds (distance) C4'-P energy: -80.186 bonds (distance) P-C4' energy: -83.306 flat angles C4'-P-C4' energy: -86.580 flat angles P-C4'-P energy: -61.930 tors. eta vs tors. theta energy: -115.448 Dist. restrs. and SS energy: -145.800 (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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1379.424728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.424728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.624728 (E_RNA) where: Base-Base interactions energy: -812.406 where: short stacking energy: -388.415 Base-Backbone interact. energy: 1.542 local terms energy: -404.761593 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -93.019 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -111.533 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1237.012851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.012851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.012851 (E_RNA) where: Base-Base interactions energy: -725.894 where: short stacking energy: -333.439 Base-Backbone interact. energy: -2.055 local terms energy: -401.064092 where: bonds (distance) C4'-P energy: -81.552 bonds (distance) P-C4' energy: -82.237 flat angles C4'-P-C4' energy: -89.585 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1188.746582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.746582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.546582 (E_RNA) where: Base-Base interactions energy: -662.558 where: short stacking energy: -293.002 Base-Backbone interact. energy: -1.199 local terms energy: -373.789462 where: bonds (distance) C4'-P energy: -80.685 bonds (distance) P-C4' energy: -92.566 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1050.948271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.948271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.748271 (E_RNA) where: Base-Base interactions energy: -583.638 where: short stacking energy: -280.022 Base-Backbone interact. energy: -1.849 local terms energy: -350.261190 where: bonds (distance) C4'-P energy: -75.469 bonds (distance) P-C4' energy: -84.865 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -54.888 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -929.112101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.112101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.112101 (E_RNA) where: Base-Base interactions energy: -543.103 where: short stacking energy: -240.184 Base-Backbone interact. energy: -2.642 local terms energy: -311.366364 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -75.795 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -822.742590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.742590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.742590 (E_RNA) where: Base-Base interactions energy: -453.025 where: short stacking energy: -194.028 Base-Backbone interact. energy: -0.368 local terms energy: -297.349347 where: bonds (distance) C4'-P energy: -74.597 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: -72.000 (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: 44 Temperature: 1.300000 Total energy: -804.577919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.577919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.377919 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -187.773 Base-Backbone interact. energy: -2.729 local terms energy: -286.451410 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -79.138 flat angles C4'-P-C4' energy: -85.736 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -513.595747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.395747 (E_RNA) where: Base-Base interactions energy: -242.297 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.875 local terms energy: -263.223155 where: bonds (distance) C4'-P energy: -69.988 bonds (distance) P-C4' energy: -75.992 flat angles C4'-P-C4' energy: -70.938 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1519.288666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.288666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.288666 (E_RNA) where: Base-Base interactions energy: -906.226 where: short stacking energy: -422.430 Base-Backbone interact. energy: -2.167 local terms energy: -448.895931 where: bonds (distance) C4'-P energy: -84.013 bonds (distance) P-C4' energy: -90.191 flat angles C4'-P-C4' energy: -101.319 flat angles P-C4'-P energy: -60.083 tors. eta vs tors. theta energy: -113.289 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1484.086516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.086516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.486516 (E_RNA) where: Base-Base interactions energy: -902.425 where: short stacking energy: -377.719 Base-Backbone interact. energy: 2.090 local terms energy: -436.151330 where: bonds (distance) C4'-P energy: -89.252 bonds (distance) P-C4' energy: -81.318 flat angles C4'-P-C4' energy: -96.505 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -118.493 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1362.944706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.944706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.144706 (E_RNA) where: Base-Base interactions energy: -774.911 where: short stacking energy: -388.162 Base-Backbone interact. energy: 1.051 local terms energy: -425.285020 where: bonds (distance) C4'-P energy: -79.157 bonds (distance) P-C4' energy: -89.707 flat angles C4'-P-C4' energy: -100.482 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -104.055 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1191.130693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.130693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.530693 (E_RNA) where: Base-Base interactions energy: -694.761 where: short stacking energy: -324.458 Base-Backbone interact. energy: 0.634 local terms energy: -385.404032 where: bonds (distance) C4'-P energy: -79.196 bonds (distance) P-C4' energy: -81.773 flat angles C4'-P-C4' energy: -87.150 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -86.641 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1198.687763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.687763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.087763 (E_RNA) where: Base-Base interactions energy: -678.243 where: short stacking energy: -320.891 Base-Backbone interact. energy: -2.578 local terms energy: -361.266250 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -70.795 flat angles C4'-P-C4' energy: -86.644 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1044.855682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.855682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.855682 (E_RNA) where: Base-Base interactions energy: -555.869 where: short stacking energy: -251.086 Base-Backbone interact. energy: -1.879 local terms energy: -361.108303 where: bonds (distance) C4'-P energy: -80.608 bonds (distance) P-C4' energy: -85.231 flat angles C4'-P-C4' energy: -77.629 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -891.671524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.671524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.271524 (E_RNA) where: Base-Base interactions energy: -517.197 where: short stacking energy: -231.781 Base-Backbone interact. energy: -0.781 local terms energy: -305.293793 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -83.452 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: -68.400 (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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -855.764688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.764688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.964688 (E_RNA) where: Base-Base interactions energy: -480.397 where: short stacking energy: -218.345 Base-Backbone interact. energy: -1.038 local terms energy: -291.530450 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -74.736 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -884.190696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.190696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.590696 (E_RNA) where: Base-Base interactions energy: -452.118 where: short stacking energy: -217.785 Base-Backbone interact. energy: -1.489 local terms energy: -300.984094 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -74.386 flat angles C4'-P-C4' energy: -73.212 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -494.650731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.650731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.450731 (E_RNA) where: Base-Base interactions energy: -269.669 where: short stacking energy: -141.090 Base-Backbone interact. energy: -1.807 local terms energy: -215.974663 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1531.330185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.330185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.530185 (E_RNA) where: Base-Base interactions energy: -893.654 where: short stacking energy: -423.967 Base-Backbone interact. energy: 3.489 local terms energy: -477.365800 where: bonds (distance) C4'-P energy: -91.499 bonds (distance) P-C4' energy: -81.129 flat angles C4'-P-C4' energy: -96.018 flat angles P-C4'-P energy: -83.403 tors. eta vs tors. theta energy: -125.316 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1452.121982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.121982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.921982 (E_RNA) where: Base-Base interactions energy: -889.117 where: short stacking energy: -370.974 Base-Backbone interact. energy: -2.005 local terms energy: -436.799633 where: bonds (distance) C4'-P energy: -84.526 bonds (distance) P-C4' energy: -91.082 flat angles C4'-P-C4' energy: -94.401 flat angles P-C4'-P energy: -67.710 tors. eta vs tors. theta energy: -99.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1331.844910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.844910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.444910 (E_RNA) where: Base-Base interactions energy: -764.355 where: short stacking energy: -384.119 Base-Backbone interact. energy: -0.885 local terms energy: -408.205659 where: bonds (distance) C4'-P energy: -84.012 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -80.684 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -107.166 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1220.692635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.692635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.892635 (E_RNA) where: Base-Base interactions energy: -721.499 where: short stacking energy: -355.504 Base-Backbone interact. energy: -0.137 local terms energy: -389.256416 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -104.673 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1262.282646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.282646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.882646 (E_RNA) where: Base-Base interactions energy: -708.112 where: short stacking energy: -326.676 Base-Backbone interact. energy: -0.931 local terms energy: -394.839732 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -87.279 flat angles C4'-P-C4' energy: -92.280 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -93.790 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1012.397242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.397242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.797242 (E_RNA) where: Base-Base interactions energy: -529.708 where: short stacking energy: -282.173 Base-Backbone interact. energy: 0.724 local terms energy: -371.813741 where: bonds (distance) C4'-P energy: -77.396 bonds (distance) P-C4' energy: -72.929 flat angles C4'-P-C4' energy: -88.502 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -877.228991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.228991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.828991 (E_RNA) where: Base-Base interactions energy: -512.415 where: short stacking energy: -233.935 Base-Backbone interact. energy: -0.248 local terms energy: -287.166052 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -78.609 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: -77.400 (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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -899.333203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.333203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.733203 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -230.028 Base-Backbone interact. energy: -0.534 local terms energy: -326.998318 where: bonds (distance) C4'-P energy: -77.027 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -71.117 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -873.589110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.589110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.589110 (E_RNA) where: Base-Base interactions energy: -451.226 where: short stacking energy: -209.528 Base-Backbone interact. energy: 3.741 local terms energy: -291.104359 where: bonds (distance) C4'-P energy: -82.910 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -507.228764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.228764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.628764 (E_RNA) where: Base-Base interactions energy: -240.442 where: short stacking energy: -122.332 Base-Backbone interact. energy: 3.431 local terms energy: -248.617994 where: bonds (distance) C4'-P energy: -68.927 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: 3.997 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1541.572047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.572047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.172047 (E_RNA) where: Base-Base interactions energy: -928.414 where: short stacking energy: -407.725 Base-Backbone interact. energy: -0.421 local terms energy: -454.337518 where: bonds (distance) C4'-P energy: -95.188 bonds (distance) P-C4' energy: -73.279 flat angles C4'-P-C4' energy: -91.665 flat angles P-C4'-P energy: -72.980 tors. eta vs tors. theta energy: -121.226 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1449.774965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.774965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.974965 (E_RNA) where: Base-Base interactions energy: -897.066 where: short stacking energy: -399.918 Base-Backbone interact. energy: -3.012 local terms energy: -412.897035 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -84.773 flat angles C4'-P-C4' energy: -96.426 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1360.007415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.807415 (E_RNA) where: Base-Base interactions energy: -777.254 where: short stacking energy: -412.282 Base-Backbone interact. energy: -0.407 local terms energy: -422.146373 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -98.256 flat angles P-C4'-P energy: -54.697 tors. eta vs tors. theta energy: -121.992 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1305.128145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.128145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.128145 (E_RNA) where: Base-Base interactions energy: -748.514 where: short stacking energy: -364.889 Base-Backbone interact. energy: -1.813 local terms energy: -401.801258 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -84.527 flat angles C4'-P-C4' energy: -96.832 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -94.419 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1234.911425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.911425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.311425 (E_RNA) where: Base-Base interactions energy: -724.017 where: short stacking energy: -362.810 Base-Backbone interact. energy: 0.726 local terms energy: -400.020990 where: bonds (distance) C4'-P energy: -80.924 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -100.191 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1061.754493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.754493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.354493 (E_RNA) where: Base-Base interactions energy: -613.076 where: short stacking energy: -290.092 Base-Backbone interact. energy: 0.699 local terms energy: -335.976898 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -74.137 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -864.109257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.109257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.109257 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -218.833 Base-Backbone interact. energy: -2.750 local terms energy: -300.778718 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -70.685 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -962.998566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.998566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.398566 (E_RNA) where: Base-Base interactions energy: -478.627 where: short stacking energy: -213.461 Base-Backbone interact. energy: -0.985 local terms energy: -344.787012 where: bonds (distance) C4'-P energy: -82.487 bonds (distance) P-C4' energy: -93.704 flat angles C4'-P-C4' energy: -77.032 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -793.244016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.244016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.844016 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -197.050 Base-Backbone interact. energy: -2.758 local terms energy: -278.145192 where: bonds (distance) C4'-P energy: -73.952 bonds (distance) P-C4' energy: -69.705 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -513.132947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.132947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.132947 (E_RNA) where: Base-Base interactions energy: -240.217 where: short stacking energy: -119.474 Base-Backbone interact. energy: 5.040 local terms energy: -241.955748 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1523.982470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.982470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.782470 (E_RNA) where: Base-Base interactions energy: -914.626 where: short stacking energy: -421.977 Base-Backbone interact. energy: -1.717 local terms energy: -447.439449 where: bonds (distance) C4'-P energy: -78.656 bonds (distance) P-C4' energy: -89.250 flat angles C4'-P-C4' energy: -87.398 flat angles P-C4'-P energy: -65.811 tors. eta vs tors. theta energy: -126.325 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1441.749585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.749585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.549585 (E_RNA) where: Base-Base interactions energy: -889.589 where: short stacking energy: -383.500 Base-Backbone interact. energy: -0.545 local terms energy: -427.415617 where: bonds (distance) C4'-P energy: -79.149 bonds (distance) P-C4' energy: -93.744 flat angles C4'-P-C4' energy: -93.323 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -104.724 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1376.224380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.224380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.424380 (E_RNA) where: Base-Base interactions energy: -778.523 where: short stacking energy: -383.173 Base-Backbone interact. energy: -0.091 local terms energy: -442.810725 where: bonds (distance) C4'-P energy: -87.808 bonds (distance) P-C4' energy: -95.229 flat angles C4'-P-C4' energy: -86.928 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -109.216 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1296.140808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.140808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.340808 (E_RNA) where: Base-Base interactions energy: -760.752 where: short stacking energy: -380.834 Base-Backbone interact. energy: -1.860 local terms energy: -378.729672 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -78.345 flat angles C4'-P-C4' energy: -91.015 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -95.052 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1167.978665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.978665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.978665 (E_RNA) where: Base-Base interactions energy: -655.645 where: short stacking energy: -314.515 Base-Backbone interact. energy: -0.937 local terms energy: -403.396827 where: bonds (distance) C4'-P energy: -82.044 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -88.643 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: -108.000 (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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1057.943435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.943435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.143435 (E_RNA) where: Base-Base interactions energy: -631.699 where: short stacking energy: -302.650 Base-Backbone interact. energy: -1.414 local terms energy: -315.030265 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1082.386343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.386343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.986343 (E_RNA) where: Base-Base interactions energy: -586.438 where: short stacking energy: -286.271 Base-Backbone interact. energy: 0.000 local terms energy: -337.548595 where: bonds (distance) C4'-P energy: -64.919 bonds (distance) P-C4' energy: -65.274 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -76.998 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -820.616720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.616720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.816720 (E_RNA) where: Base-Base interactions energy: -480.730 where: short stacking energy: -204.503 Base-Backbone interact. energy: -3.149 local terms energy: -262.938162 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -711.495654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.495654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.295654 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -176.175 Base-Backbone interact. energy: -4.069 local terms energy: -274.555965 where: bonds (distance) C4'-P energy: -72.747 bonds (distance) P-C4' energy: -84.595 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -556.166201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166201 (E_RNA) where: Base-Base interactions energy: -286.687 where: short stacking energy: -115.962 Base-Backbone interact. energy: 1.219 local terms energy: -225.698552 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: 5.453 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: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1544.392239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.392239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.992239 (E_RNA) where: Base-Base interactions energy: -966.634 where: short stacking energy: -418.605 Base-Backbone interact. energy: 1.923 local terms energy: -421.281956 where: bonds (distance) C4'-P energy: -81.732 bonds (distance) P-C4' energy: -72.399 flat angles C4'-P-C4' energy: -91.518 flat angles P-C4'-P energy: -66.858 tors. eta vs tors. theta energy: -108.775 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1439.781078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.781078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.981078 (E_RNA) where: Base-Base interactions energy: -867.660 where: short stacking energy: -365.168 Base-Backbone interact. energy: -1.181 local terms energy: -434.140421 where: bonds (distance) C4'-P energy: -81.739 bonds (distance) P-C4' energy: -82.740 flat angles C4'-P-C4' energy: -91.507 flat angles P-C4'-P energy: -68.709 tors. eta vs tors. theta energy: -109.446 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1391.171435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.171435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.171435 (E_RNA) where: Base-Base interactions energy: -787.471 where: short stacking energy: -388.804 Base-Backbone interact. energy: -0.908 local terms energy: -440.792051 where: bonds (distance) C4'-P energy: -85.740 bonds (distance) P-C4' energy: -81.919 flat angles C4'-P-C4' energy: -96.686 flat angles P-C4'-P energy: -62.767 tors. eta vs tors. theta energy: -113.681 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1314.295651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.295651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.695651 (E_RNA) where: Base-Base interactions energy: -740.614 where: short stacking energy: -357.835 Base-Backbone interact. energy: -0.800 local terms energy: -416.281534 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -69.292 tors. eta vs tors. theta energy: -99.414 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1172.995101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.995101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.395101 (E_RNA) where: Base-Base interactions energy: -676.938 where: short stacking energy: -307.960 Base-Backbone interact. energy: -0.840 local terms energy: -383.617556 where: bonds (distance) C4'-P energy: -86.920 bonds (distance) P-C4' energy: -80.612 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -87.475 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1114.131721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.531721 (E_RNA) where: Base-Base interactions energy: -583.365 where: short stacking energy: -288.698 Base-Backbone interact. energy: -0.391 local terms energy: -373.775392 where: bonds (distance) C4'-P energy: -75.427 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -80.932 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -87.155 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1040.837166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.837166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.637166 (E_RNA) where: Base-Base interactions energy: -577.165 where: short stacking energy: -270.127 Base-Backbone interact. energy: -2.947 local terms energy: -345.524920 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -79.108 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -74.238 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -807.296165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.296165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.496165 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -200.285 Base-Backbone interact. energy: -3.893 local terms energy: -271.039490 where: bonds (distance) C4'-P energy: -75.216 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -762.347670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.347670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.947670 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -205.234 Base-Backbone interact. energy: 0.233 local terms energy: -293.780521 where: bonds (distance) C4'-P energy: -75.559 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -564.652501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.852501 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.946 local terms energy: -262.193969 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -73.847 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: -46.800 (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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1536.165913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.165913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.965913 (E_RNA) where: Base-Base interactions energy: -923.258 where: short stacking energy: -425.466 Base-Backbone interact. energy: -2.070 local terms energy: -450.638067 where: bonds (distance) C4'-P energy: -91.976 bonds (distance) P-C4' energy: -83.277 flat angles C4'-P-C4' energy: -98.181 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -115.933 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1427.819939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.819939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.619939 (E_RNA) where: Base-Base interactions energy: -876.030 where: short stacking energy: -372.025 Base-Backbone interact. energy: -2.587 local terms energy: -416.002173 where: bonds (distance) C4'-P energy: -82.224 bonds (distance) P-C4' energy: -84.617 flat angles C4'-P-C4' energy: -83.680 flat angles P-C4'-P energy: -61.590 tors. eta vs tors. theta energy: -103.892 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1372.615913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.615913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.415913 (E_RNA) where: Base-Base interactions energy: -767.371 where: short stacking energy: -362.162 Base-Backbone interact. energy: -1.906 local terms energy: -443.138359 where: bonds (distance) C4'-P energy: -89.581 bonds (distance) P-C4' energy: -84.814 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -63.871 tors. eta vs tors. theta energy: -105.280 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1305.925201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.925201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.125201 (E_RNA) where: Base-Base interactions energy: -740.001 where: short stacking energy: -352.160 Base-Backbone interact. energy: -2.200 local terms energy: -408.924096 where: bonds (distance) C4'-P energy: -72.657 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -94.132 flat angles P-C4'-P energy: -62.382 tors. eta vs tors. theta energy: -109.641 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1165.977828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.977828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.777828 (E_RNA) where: Base-Base interactions energy: -630.187 where: short stacking energy: -290.508 Base-Backbone interact. energy: 1.272 local terms energy: -376.862798 where: bonds (distance) C4'-P energy: -75.917 bonds (distance) P-C4' energy: -81.462 flat angles C4'-P-C4' energy: -88.372 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1104.000168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.000168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.000168 (E_RNA) where: Base-Base interactions energy: -628.083 where: short stacking energy: -306.934 Base-Backbone interact. energy: 1.111 local terms energy: -378.028538 where: bonds (distance) C4'-P energy: -77.759 bonds (distance) P-C4' energy: -70.228 flat angles C4'-P-C4' energy: -78.248 flat angles P-C4'-P energy: -67.615 tors. eta vs tors. theta energy: -84.178 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1015.683369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.683369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.083369 (E_RNA) where: Base-Base interactions energy: -562.838 where: short stacking energy: -278.898 Base-Backbone interact. energy: -0.855 local terms energy: -331.390476 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -785.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.677702 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -187.670 Base-Backbone interact. energy: 1.434 local terms energy: -278.359188 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -74.608 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -734.915391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.915391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.915391 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -178.408 Base-Backbone interact. energy: -3.013 local terms energy: -270.370169 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -538.306662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.106662 (E_RNA) where: Base-Base interactions energy: -265.630 where: short stacking energy: -145.849 Base-Backbone interact. energy: 1.808 local terms energy: -231.284016 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1511.544003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.544003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.944003 (E_RNA) where: Base-Base interactions energy: -900.041 where: short stacking energy: -429.085 Base-Backbone interact. energy: -3.430 local terms energy: -451.472884 where: bonds (distance) C4'-P energy: -84.467 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -95.993 flat angles P-C4'-P energy: -67.733 tors. eta vs tors. theta energy: -124.279 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1436.031766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.031766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.231766 (E_RNA) where: Base-Base interactions energy: -865.227 where: short stacking energy: -370.958 Base-Backbone interact. energy: -1.164 local terms energy: -432.841233 where: bonds (distance) C4'-P energy: -88.550 bonds (distance) P-C4' energy: -89.197 flat angles C4'-P-C4' energy: -92.441 flat angles P-C4'-P energy: -67.231 tors. eta vs tors. theta energy: -95.423 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1379.157820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.157820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.557820 (E_RNA) where: Base-Base interactions energy: -788.214 where: short stacking energy: -399.685 Base-Backbone interact. energy: 0.489 local terms energy: -434.833515 where: bonds (distance) C4'-P energy: -78.926 bonds (distance) P-C4' energy: -91.845 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -112.488 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1295.280560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.280560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.280560 (E_RNA) where: Base-Base interactions energy: -715.394 where: short stacking energy: -354.519 Base-Backbone interact. energy: -1.767 local terms energy: -416.119530 where: bonds (distance) C4'-P energy: -74.836 bonds (distance) P-C4' energy: -78.705 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -66.672 tors. eta vs tors. theta energy: -105.346 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1171.537580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.537580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.737580 (E_RNA) where: Base-Base interactions energy: -625.427 where: short stacking energy: -307.546 Base-Backbone interact. energy: -2.131 local terms energy: -380.179868 where: bonds (distance) C4'-P energy: -71.656 bonds (distance) P-C4' energy: -83.031 flat angles C4'-P-C4' energy: -88.942 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -76.246 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1128.447625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.247625 (E_RNA) where: Base-Base interactions energy: -643.999 where: short stacking energy: -296.070 Base-Backbone interact. energy: -1.527 local terms energy: -367.722072 where: bonds (distance) C4'-P energy: -69.414 bonds (distance) P-C4' energy: -81.444 flat angles C4'-P-C4' energy: -82.825 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -82.825 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1008.649834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.649834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.649834 (E_RNA) where: Base-Base interactions energy: -565.688 where: short stacking energy: -265.091 Base-Backbone interact. energy: -2.040 local terms energy: -332.921369 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -79.302 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -58.547 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -830.548559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.548559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.548559 (E_RNA) where: Base-Base interactions energy: -477.058 where: short stacking energy: -207.830 Base-Backbone interact. energy: 2.702 local terms energy: -284.192327 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -87.754 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: -72.000 (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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -752.876320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.876320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.476320 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -205.680 Base-Backbone interact. energy: -1.278 local terms energy: -272.087215 where: bonds (distance) C4'-P energy: -69.836 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -576.842300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442300 (E_RNA) where: Base-Base interactions energy: -282.615 where: short stacking energy: -148.515 Base-Backbone interact. energy: -1.408 local terms energy: -242.418819 where: bonds (distance) C4'-P energy: -78.069 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1524.887682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.887682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.687682 (E_RNA) where: Base-Base interactions energy: -905.915 where: short stacking energy: -425.804 Base-Backbone interact. energy: -2.037 local terms energy: -456.734955 where: bonds (distance) C4'-P energy: -81.070 bonds (distance) P-C4' energy: -83.007 flat angles C4'-P-C4' energy: -105.351 flat angles P-C4'-P energy: -66.012 tors. eta vs tors. theta energy: -121.294 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1442.030779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.030779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.030779 (E_RNA) where: Base-Base interactions energy: -887.481 where: short stacking energy: -361.907 Base-Backbone interact. energy: -1.646 local terms energy: -417.903914 where: bonds (distance) C4'-P energy: -86.915 bonds (distance) P-C4' energy: -72.630 flat angles C4'-P-C4' energy: -95.194 flat angles P-C4'-P energy: -55.556 tors. eta vs tors. theta energy: -107.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1379.678314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.678314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.878314 (E_RNA) where: Base-Base interactions energy: -791.760 where: short stacking energy: -395.536 Base-Backbone interact. energy: -0.360 local terms energy: -423.759183 where: bonds (distance) C4'-P energy: -75.786 bonds (distance) P-C4' energy: -80.131 flat angles C4'-P-C4' energy: -93.796 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -119.059 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1374.679058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.679058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.079058 (E_RNA) where: Base-Base interactions energy: -812.588 where: short stacking energy: -391.274 Base-Backbone interact. energy: 1.666 local terms energy: -407.156521 where: bonds (distance) C4'-P energy: -78.111 bonds (distance) P-C4' energy: -85.682 flat angles C4'-P-C4' energy: -85.922 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -104.824 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1187.527936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.527936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.527936 (E_RNA) where: Base-Base interactions energy: -637.452 where: short stacking energy: -315.255 Base-Backbone interact. energy: -0.219 local terms energy: -387.856857 where: bonds (distance) C4'-P energy: -76.151 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -61.212 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1138.943850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.943850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.943850 (E_RNA) where: Base-Base interactions energy: -641.382 where: short stacking energy: -297.622 Base-Backbone interact. energy: -1.857 local terms energy: -378.705123 where: bonds (distance) C4'-P energy: -80.346 bonds (distance) P-C4' energy: -80.109 flat angles C4'-P-C4' energy: -87.407 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -82.708 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -981.946089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.946089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.946089 (E_RNA) where: Base-Base interactions energy: -529.463 where: short stacking energy: -251.730 Base-Backbone interact. energy: -1.951 local terms energy: -324.532227 where: bonds (distance) C4'-P energy: -67.495 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -68.236 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -828.987368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.987368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.187368 (E_RNA) where: Base-Base interactions energy: -460.668 where: short stacking energy: -219.122 Base-Backbone interact. energy: -2.082 local terms energy: -301.437841 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -732.078264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.078264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.678264 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -183.449 Base-Backbone interact. energy: 3.369 local terms energy: -240.343171 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -561.473616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.473616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673616 (E_RNA) where: Base-Base interactions energy: -271.729 where: short stacking energy: -151.931 Base-Backbone interact. energy: 2.891 local terms energy: -245.835739 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: -46.800 (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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1532.287981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.287981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.087981 (E_RNA) where: Base-Base interactions energy: -910.339 where: short stacking energy: -413.691 Base-Backbone interact. energy: -1.612 local terms energy: -460.137106 where: bonds (distance) C4'-P energy: -87.132 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -99.458 flat angles P-C4'-P energy: -74.664 tors. eta vs tors. theta energy: -124.083 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1437.566587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.566587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.766587 (E_RNA) where: Base-Base interactions energy: -870.078 where: short stacking energy: -361.797 Base-Backbone interact. energy: -0.335 local terms energy: -430.353687 where: bonds (distance) C4'-P energy: -78.651 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -95.255 flat angles P-C4'-P energy: -73.400 tors. eta vs tors. theta energy: -103.986 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1432.323801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.323801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.123801 (E_RNA) where: Base-Base interactions energy: -828.753 where: short stacking energy: -411.360 Base-Backbone interact. energy: -0.055 local terms energy: -443.315546 where: bonds (distance) C4'-P energy: -74.059 bonds (distance) P-C4' energy: -72.593 flat angles C4'-P-C4' energy: -99.928 flat angles P-C4'-P energy: -71.022 tors. eta vs tors. theta energy: -125.714 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1327.409562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.409562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.609562 (E_RNA) where: Base-Base interactions energy: -767.738 where: short stacking energy: -327.749 Base-Backbone interact. energy: -0.219 local terms energy: -395.651871 where: bonds (distance) C4'-P energy: -85.525 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -85.345 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -95.832 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1176.603673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.603673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.003673 (E_RNA) where: Base-Base interactions energy: -652.645 where: short stacking energy: -318.981 Base-Backbone interact. energy: 0.387 local terms energy: -367.745223 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -93.154 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1131.867944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.867944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.867944 (E_RNA) where: Base-Base interactions energy: -661.505 where: short stacking energy: -302.647 Base-Backbone interact. energy: -2.142 local terms energy: -360.220918 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -77.662 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -79.746 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -957.133019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.133019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.533019 (E_RNA) where: Base-Base interactions energy: -532.443 where: short stacking energy: -276.686 Base-Backbone interact. energy: 2.080 local terms energy: -315.170147 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -839.931025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.931025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.531025 (E_RNA) where: Base-Base interactions energy: -471.246 where: short stacking energy: -240.115 Base-Backbone interact. energy: -1.148 local terms energy: -299.137803 where: bonds (distance) C4'-P energy: -74.879 bonds (distance) P-C4' energy: -66.196 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -50.959 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -731.011968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.011968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.011968 (E_RNA) where: Base-Base interactions energy: -352.469 where: short stacking energy: -183.557 Base-Backbone interact. energy: -2.070 local terms energy: -277.472910 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -78.262 flat angles C4'-P-C4' energy: -83.678 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -597.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.086605 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.106 local terms energy: -245.407204 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -72.910 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1547.834354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.834354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.834354 (E_RNA) where: Base-Base interactions energy: -933.918 where: short stacking energy: -431.019 Base-Backbone interact. energy: -0.876 local terms energy: -460.040300 where: bonds (distance) C4'-P energy: -85.580 bonds (distance) P-C4' energy: -81.291 flat angles C4'-P-C4' energy: -99.682 flat angles P-C4'-P energy: -69.905 tors. eta vs tors. theta energy: -123.582 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1420.224699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.224699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.824699 (E_RNA) where: Base-Base interactions energy: -880.756 where: short stacking energy: -376.246 Base-Backbone interact. energy: -2.194 local terms energy: -405.875325 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -80.261 flat angles C4'-P-C4' energy: -93.693 flat angles P-C4'-P energy: -58.728 tors. eta vs tors. theta energy: -105.293 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1382.794664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.794664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.794664 (E_RNA) where: Base-Base interactions energy: -804.873 where: short stacking energy: -397.619 Base-Backbone interact. energy: 0.228 local terms energy: -416.149291 where: bonds (distance) C4'-P energy: -78.848 bonds (distance) P-C4' energy: -74.142 flat angles C4'-P-C4' energy: -87.868 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -122.220 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1374.635735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.635735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.635735 (E_RNA) where: Base-Base interactions energy: -802.272 where: short stacking energy: -404.647 Base-Backbone interact. energy: 0.862 local terms energy: -411.226246 where: bonds (distance) C4'-P energy: -86.108 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -91.552 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -115.796 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1193.962633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.962633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.762633 (E_RNA) where: Base-Base interactions energy: -679.431 where: short stacking energy: -324.987 Base-Backbone interact. energy: -0.290 local terms energy: -399.041749 where: bonds (distance) C4'-P energy: -80.509 bonds (distance) P-C4' energy: -81.013 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -87.638 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1162.722507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.722507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.922507 (E_RNA) where: Base-Base interactions energy: -638.211 where: short stacking energy: -314.473 Base-Backbone interact. energy: -1.509 local terms energy: -359.202626 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -82.264 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -985.009853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.009853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.009853 (E_RNA) where: Base-Base interactions energy: -564.352 where: short stacking energy: -267.283 Base-Backbone interact. energy: -1.003 local terms energy: -311.654510 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -78.590 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -804.166037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.366037 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -210.902 Base-Backbone interact. energy: 2.428 local terms energy: -308.451906 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -755.323559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.323559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.323559 (E_RNA) where: Base-Base interactions energy: -366.083 where: short stacking energy: -168.575 Base-Backbone interact. energy: 2.913 local terms energy: -293.152932 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -92.486 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -599.653888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453888 (E_RNA) where: Base-Base interactions energy: -280.864 where: short stacking energy: -118.058 Base-Backbone interact. energy: 1.821 local terms energy: -268.410799 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -90.815 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1534.929304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.929304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.729304 (E_RNA) where: Base-Base interactions energy: -922.331 where: short stacking energy: -422.486 Base-Backbone interact. energy: -1.642 local terms energy: -450.755998 where: bonds (distance) C4'-P energy: -79.956 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -94.748 flat angles P-C4'-P energy: -75.127 tors. eta vs tors. theta energy: -118.144 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1443.981662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.981662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.381662 (E_RNA) where: Base-Base interactions energy: -866.997 where: short stacking energy: -354.722 Base-Backbone interact. energy: 0.853 local terms energy: -439.237457 where: bonds (distance) C4'-P energy: -91.129 bonds (distance) P-C4' energy: -87.523 flat angles C4'-P-C4' energy: -89.586 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -109.446 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1371.574715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.574715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.974715 (E_RNA) where: Base-Base interactions energy: -784.896 where: short stacking energy: -381.405 Base-Backbone interact. energy: -0.534 local terms energy: -420.544407 where: bonds (distance) C4'-P energy: -75.697 bonds (distance) P-C4' energy: -82.337 flat angles C4'-P-C4' energy: -94.465 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -111.513 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1337.067157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.067157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.067157 (E_RNA) where: Base-Base interactions energy: -756.459 where: short stacking energy: -369.913 Base-Backbone interact. energy: 2.243 local terms energy: -420.851444 where: bonds (distance) C4'-P energy: -76.264 bonds (distance) P-C4' energy: -81.959 flat angles C4'-P-C4' energy: -92.253 flat angles P-C4'-P energy: -67.284 tors. eta vs tors. theta energy: -103.091 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1231.448749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.448749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.248749 (E_RNA) where: Base-Base interactions energy: -708.897 where: short stacking energy: -340.901 Base-Backbone interact. energy: -0.694 local terms energy: -415.658438 where: bonds (distance) C4'-P energy: -89.654 bonds (distance) P-C4' energy: -82.966 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -59.285 tors. eta vs tors. theta energy: -93.828 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1177.574622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.574622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.574622 (E_RNA) where: Base-Base interactions energy: -661.961 where: short stacking energy: -312.325 Base-Backbone interact. energy: -1.520 local terms energy: -352.093087 where: bonds (distance) C4'-P energy: -67.450 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -80.441 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -78.492 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -983.110766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.110766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.710766 (E_RNA) where: Base-Base interactions energy: -566.917 where: short stacking energy: -254.557 Base-Backbone interact. energy: -1.299 local terms energy: -310.495000 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -799.449813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.449813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.249813 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -206.729 Base-Backbone interact. energy: -1.141 local terms energy: -311.418183 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -849.008743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.008743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.208743 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -195.721 Base-Backbone interact. energy: -1.194 local terms energy: -286.631586 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -76.855 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -607.446743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.446743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846743 (E_RNA) where: Base-Base interactions energy: -301.256 where: short stacking energy: -159.421 Base-Backbone interact. energy: 0.282 local terms energy: -248.872143 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1560.074820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.074820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.874820 (E_RNA) where: Base-Base interactions energy: -932.123 where: short stacking energy: -440.134 Base-Backbone interact. energy: -2.391 local terms energy: -465.360743 where: bonds (distance) C4'-P energy: -94.888 bonds (distance) P-C4' energy: -89.134 flat angles C4'-P-C4' energy: -102.428 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -122.437 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1445.278244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.278244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.478244 (E_RNA) where: Base-Base interactions energy: -881.191 where: short stacking energy: -357.742 Base-Backbone interact. energy: 3.848 local terms energy: -431.135270 where: bonds (distance) C4'-P energy: -89.778 bonds (distance) P-C4' energy: -82.063 flat angles C4'-P-C4' energy: -88.673 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -106.917 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1434.233559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.233559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.233559 (E_RNA) where: Base-Base interactions energy: -834.686 where: short stacking energy: -397.953 Base-Backbone interact. energy: -2.103 local terms energy: -435.444536 where: bonds (distance) C4'-P energy: -79.973 bonds (distance) P-C4' energy: -91.132 flat angles C4'-P-C4' energy: -83.923 flat angles P-C4'-P energy: -64.255 tors. eta vs tors. theta energy: -116.162 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1392.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.550287 (E_RNA) where: Base-Base interactions energy: -807.499 where: short stacking energy: -388.794 Base-Backbone interact. energy: -1.114 local terms energy: -419.937474 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -86.805 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -115.903 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1196.776504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.776504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.576504 (E_RNA) where: Base-Base interactions energy: -705.151 where: short stacking energy: -327.566 Base-Backbone interact. energy: 1.109 local terms energy: -386.534155 where: bonds (distance) C4'-P energy: -78.135 bonds (distance) P-C4' energy: -82.765 flat angles C4'-P-C4' energy: -83.954 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -90.277 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1140.144455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.144455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.144455 (E_RNA) where: Base-Base interactions energy: -632.749 where: short stacking energy: -290.260 Base-Backbone interact. energy: -1.235 local terms energy: -344.160649 where: bonds (distance) C4'-P energy: -66.652 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -81.332 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -74.419 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1016.006501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.006501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.406501 (E_RNA) where: Base-Base interactions energy: -570.549 where: short stacking energy: -274.709 Base-Backbone interact. energy: -1.173 local terms energy: -332.684992 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -79.553 flat angles C4'-P-C4' energy: -71.296 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -764.688285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.688285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.088285 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -209.460 Base-Backbone interact. energy: -2.314 local terms energy: -264.938082 where: bonds (distance) C4'-P energy: -65.735 bonds (distance) P-C4' energy: -78.187 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -879.970016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.970016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.570016 (E_RNA) where: Base-Base interactions energy: -463.613 where: short stacking energy: -214.676 Base-Backbone interact. energy: -1.140 local terms energy: -283.816961 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -77.121 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -607.871655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671655 (E_RNA) where: Base-Base interactions energy: -299.256 where: short stacking energy: -159.457 Base-Backbone interact. energy: 3.511 local terms energy: -250.926518 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -88.191 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: 2.897 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/S2-783cdf79_01 ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1562.214139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.214139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.614139 (E_RNA) where: Base-Base interactions energy: -929.695 where: short stacking energy: -421.304 Base-Backbone interact. energy: -1.942 local terms energy: -464.977157 where: bonds (distance) C4'-P energy: -88.210 bonds (distance) P-C4' energy: -87.889 flat angles C4'-P-C4' energy: -97.512 flat angles P-C4'-P energy: -69.685 tors. eta vs tors. theta energy: -121.681 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1452.166765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.166765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.366765 (E_RNA) where: Base-Base interactions energy: -895.246 where: short stacking energy: -377.591 Base-Backbone interact. energy: -1.593 local terms energy: -418.527299 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -80.482 flat angles C4'-P-C4' energy: -93.354 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -105.250 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1436.782987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.782987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.982987 (E_RNA) where: Base-Base interactions energy: -829.891 where: short stacking energy: -403.320 Base-Backbone interact. energy: -0.487 local terms energy: -442.605438 where: bonds (distance) C4'-P energy: -76.958 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -98.771 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -130.660 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1403.716483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.716483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.716483 (E_RNA) where: Base-Base interactions energy: -834.031 where: short stacking energy: -408.448 Base-Backbone interact. energy: 1.208 local terms energy: -408.893508 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -79.538 flat angles C4'-P-C4' energy: -79.719 flat angles P-C4'-P energy: -66.679 tors. eta vs tors. theta energy: -112.769 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1186.046001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.046001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.046001 (E_RNA) where: Base-Base interactions energy: -688.145 where: short stacking energy: -323.223 Base-Backbone interact. energy: -1.531 local terms energy: -379.370194 where: bonds (distance) C4'-P energy: -69.962 bonds (distance) P-C4' energy: -78.020 flat angles C4'-P-C4' energy: -83.503 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -97.392 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1150.738242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.738242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.338242 (E_RNA) where: Base-Base interactions energy: -646.681 where: short stacking energy: -322.716 Base-Backbone interact. energy: 0.016 local terms energy: -345.673392 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -76.798 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -991.694635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.694635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.094635 (E_RNA) where: Base-Base interactions energy: -529.900 where: short stacking energy: -257.472 Base-Backbone interact. energy: -0.185 local terms energy: -350.009297 where: bonds (distance) C4'-P energy: -83.543 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1000.499515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.499515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.499515 (E_RNA) where: Base-Base interactions energy: -530.461 where: short stacking energy: -249.805 Base-Backbone interact. energy: -2.475 local terms energy: -332.562888 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -72.301 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -756.072288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.072288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.872288 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -184.799 Base-Backbone interact. energy: 0.719 local terms energy: -267.371569 where: bonds (distance) C4'-P energy: -68.774 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -611.364770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.364770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564770 (E_RNA) where: Base-Base interactions energy: -317.133 where: short stacking energy: -162.563 Base-Backbone interact. energy: 2.017 local terms energy: -249.448623 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: -46.800 (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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1520.559348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.559348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.159348 (E_RNA) where: Base-Base interactions energy: -894.371 where: short stacking energy: -404.952 Base-Backbone interact. energy: -2.093 local terms energy: -465.695647 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -99.352 flat angles C4'-P-C4' energy: -102.390 flat angles P-C4'-P energy: -64.762 tors. eta vs tors. theta energy: -117.312 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1462.819668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.819668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.219668 (E_RNA) where: Base-Base interactions energy: -897.170 where: short stacking energy: -368.229 Base-Backbone interact. energy: 0.819 local terms energy: -427.869150 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -94.267 flat angles C4'-P-C4' energy: -100.474 flat angles P-C4'-P energy: -61.513 tors. eta vs tors. theta energy: -99.507 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1473.355667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.355667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.355667 (E_RNA) where: Base-Base interactions energy: -865.638 where: short stacking energy: -416.984 Base-Backbone interact. energy: -0.462 local terms energy: -445.255827 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -89.434 flat angles C4'-P-C4' energy: -99.387 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -131.048 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1409.642726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.642726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.842726 (E_RNA) where: Base-Base interactions energy: -825.370 where: short stacking energy: -400.731 Base-Backbone interact. energy: 0.572 local terms energy: -421.045146 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -81.344 flat angles C4'-P-C4' energy: -86.085 flat angles P-C4'-P energy: -62.388 tors. eta vs tors. theta energy: -115.340 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1215.480547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.080547 (E_RNA) where: Base-Base interactions energy: -666.449 where: short stacking energy: -351.886 Base-Backbone interact. energy: -0.124 local terms energy: -390.507055 where: bonds (distance) C4'-P energy: -76.925 bonds (distance) P-C4' energy: -76.283 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -108.050 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1140.554730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.554730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.954730 (E_RNA) where: Base-Base interactions energy: -655.565 where: short stacking energy: -304.173 Base-Backbone interact. energy: -0.803 local terms energy: -372.586417 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1072.692947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.692947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.692947 (E_RNA) where: Base-Base interactions energy: -587.675 where: short stacking energy: -297.034 Base-Backbone interact. energy: -2.522 local terms energy: -338.496234 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -81.721 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -979.861548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.861548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.461548 (E_RNA) where: Base-Base interactions energy: -528.079 where: short stacking energy: -250.580 Base-Backbone interact. energy: -1.646 local terms energy: -336.736686 where: bonds (distance) C4'-P energy: -78.441 bonds (distance) P-C4' energy: -74.637 flat angles C4'-P-C4' energy: -80.504 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -757.249527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.249527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.649527 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -205.929 Base-Backbone interact. energy: -0.397 local terms energy: -248.310492 where: bonds (distance) C4'-P energy: -71.820 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -77.858 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -604.780515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380515 (E_RNA) where: Base-Base interactions energy: -283.199 where: short stacking energy: -135.269 Base-Backbone interact. energy: 0.987 local terms energy: -263.168341 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -49.526 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1516.703889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.703889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.903889 (E_RNA) where: Base-Base interactions energy: -890.175 where: short stacking energy: -416.098 Base-Backbone interact. energy: -1.024 local terms energy: -461.704724 where: bonds (distance) C4'-P energy: -88.192 bonds (distance) P-C4' energy: -93.007 flat angles C4'-P-C4' energy: -95.564 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -120.526 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1496.939694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.939694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.539694 (E_RNA) where: Base-Base interactions energy: -887.367 where: short stacking energy: -436.792 Base-Backbone interact. energy: -1.263 local terms energy: -449.908855 where: bonds (distance) C4'-P energy: -73.529 bonds (distance) P-C4' energy: -81.631 flat angles C4'-P-C4' energy: -91.870 flat angles P-C4'-P energy: -71.296 tors. eta vs tors. theta energy: -131.583 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1409.685752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.685752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.285752 (E_RNA) where: Base-Base interactions energy: -870.146 where: short stacking energy: -364.234 Base-Backbone interact. energy: -0.879 local terms energy: -407.260394 where: bonds (distance) C4'-P energy: -86.743 bonds (distance) P-C4' energy: -80.506 flat angles C4'-P-C4' energy: -88.943 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -108.461 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1364.256764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.256764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.856764 (E_RNA) where: Base-Base interactions energy: -781.643 where: short stacking energy: -379.960 Base-Backbone interact. energy: -2.517 local terms energy: -421.697125 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -76.178 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -67.311 tors. eta vs tors. theta energy: -107.681 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1239.281626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.281626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.481626 (E_RNA) where: Base-Base interactions energy: -683.640 where: short stacking energy: -352.649 Base-Backbone interact. energy: 0.044 local terms energy: -391.885905 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -85.016 flat angles C4'-P-C4' energy: -85.032 flat angles P-C4'-P energy: -53.299 tors. eta vs tors. theta energy: -101.885 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1129.320466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.320466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.520466 (E_RNA) where: Base-Base interactions energy: -652.243 where: short stacking energy: -320.108 Base-Backbone interact. energy: -3.668 local terms energy: -372.609511 where: bonds (distance) C4'-P energy: -85.770 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -86.829 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -89.628 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1062.815838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.815838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.215838 (E_RNA) where: Base-Base interactions energy: -583.648 where: short stacking energy: -269.072 Base-Backbone interact. energy: -0.484 local terms energy: -331.083612 where: bonds (distance) C4'-P energy: -68.660 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -52.242 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -965.770944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.770944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.770944 (E_RNA) where: Base-Base interactions energy: -549.493 where: short stacking energy: -266.027 Base-Backbone interact. energy: 1.748 local terms energy: -310.025584 where: bonds (distance) C4'-P energy: -62.731 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -746.670642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.670642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.670642 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -181.172 Base-Backbone interact. energy: 3.730 local terms energy: -251.453374 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: -72.000 (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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -598.485296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885296 (E_RNA) where: Base-Base interactions energy: -304.000 where: short stacking energy: -139.517 Base-Backbone interact. energy: 0.316 local terms energy: -228.201586 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1527.172228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.172228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.172228 (E_RNA) where: Base-Base interactions energy: -932.674 where: short stacking energy: -429.838 Base-Backbone interact. energy: -1.734 local terms energy: -430.764322 where: bonds (distance) C4'-P energy: -78.689 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -88.268 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -113.371 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1504.050020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.050020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.450020 (E_RNA) where: Base-Base interactions energy: -888.928 where: short stacking energy: -422.206 Base-Backbone interact. energy: -3.109 local terms energy: -446.413196 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -85.009 flat angles C4'-P-C4' energy: -91.403 flat angles P-C4'-P energy: -59.552 tors. eta vs tors. theta energy: -130.173 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1418.425056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.425056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.425056 (E_RNA) where: Base-Base interactions energy: -875.536 where: short stacking energy: -371.689 Base-Backbone interact. energy: -2.039 local terms energy: -414.850134 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -84.346 flat angles C4'-P-C4' energy: -90.422 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -105.049 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1396.727515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.727515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.727515 (E_RNA) where: Base-Base interactions energy: -820.259 where: short stacking energy: -379.795 Base-Backbone interact. energy: -2.817 local terms energy: -411.651564 where: bonds (distance) C4'-P energy: -78.586 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -94.960 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -110.426 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1245.771202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.771202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.571202 (E_RNA) where: Base-Base interactions energy: -706.584 where: short stacking energy: -348.148 Base-Backbone interact. energy: -1.429 local terms energy: -377.559054 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -77.667 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -96.304 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1105.753332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.753332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.953332 (E_RNA) where: Base-Base interactions energy: -643.346 where: short stacking energy: -304.852 Base-Backbone interact. energy: 1.228 local terms energy: -344.835623 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -66.695 flat angles C4'-P-C4' energy: -83.818 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1081.830528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.830528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.430528 (E_RNA) where: Base-Base interactions energy: -582.174 where: short stacking energy: -270.542 Base-Backbone interact. energy: -1.188 local terms energy: -340.068630 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -72.149 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -995.367434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.367434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.567434 (E_RNA) where: Base-Base interactions energy: -564.643 where: short stacking energy: -261.601 Base-Backbone interact. energy: -2.630 local terms energy: -318.295007 where: bonds (distance) C4'-P energy: -75.835 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -772.052512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.052512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.852512 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -191.019 Base-Backbone interact. energy: 2.723 local terms energy: -286.262299 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -579.853258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253258 (E_RNA) where: Base-Base interactions energy: -307.341 where: short stacking energy: -163.197 Base-Backbone interact. energy: -1.056 local terms energy: -222.856726 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -71.074 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1536.265590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.265590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.465590 (E_RNA) where: Base-Base interactions energy: -914.654 where: short stacking energy: -410.273 Base-Backbone interact. energy: -2.190 local terms energy: -455.621066 where: bonds (distance) C4'-P energy: -91.579 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -90.643 flat angles P-C4'-P energy: -76.692 tors. eta vs tors. theta energy: -117.333 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1475.187018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.187018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.187018 (E_RNA) where: Base-Base interactions energy: -844.301 where: short stacking energy: -412.633 Base-Backbone interact. energy: -1.547 local terms energy: -467.339304 where: bonds (distance) C4'-P energy: -88.481 bonds (distance) P-C4' energy: -84.758 flat angles C4'-P-C4' energy: -100.700 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -122.076 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1425.083537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.083537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.483537 (E_RNA) where: Base-Base interactions energy: -868.138 where: short stacking energy: -380.632 Base-Backbone interact. energy: 1.419 local terms energy: -428.764671 where: bonds (distance) C4'-P energy: -78.719 bonds (distance) P-C4' energy: -86.347 flat angles C4'-P-C4' energy: -94.866 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -103.179 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1382.267815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.267815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.067815 (E_RNA) where: Base-Base interactions energy: -796.161 where: short stacking energy: -393.779 Base-Backbone interact. energy: -0.384 local terms energy: -425.522374 where: bonds (distance) C4'-P energy: -76.117 bonds (distance) P-C4' energy: -81.573 flat angles C4'-P-C4' energy: -88.729 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -122.519 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1259.223952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.223952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.623952 (E_RNA) where: Base-Base interactions energy: -706.479 where: short stacking energy: -368.040 Base-Backbone interact. energy: -1.380 local terms energy: -394.764991 where: bonds (distance) C4'-P energy: -73.580 bonds (distance) P-C4' energy: -81.921 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -62.586 tors. eta vs tors. theta energy: -96.487 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1130.687211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.687211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.887211 (E_RNA) where: Base-Base interactions energy: -665.756 where: short stacking energy: -321.979 Base-Backbone interact. energy: -1.279 local terms energy: -344.852592 where: bonds (distance) C4'-P energy: -71.964 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -53.925 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1087.841770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.841770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.441770 (E_RNA) where: Base-Base interactions energy: -598.138 where: short stacking energy: -290.947 Base-Backbone interact. energy: -0.707 local terms energy: -339.597284 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -76.835 flat angles C4'-P-C4' energy: -73.726 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -950.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.216866 (E_RNA) where: Base-Base interactions energy: -522.269 where: short stacking energy: -237.284 Base-Backbone interact. energy: -2.123 local terms energy: -312.825188 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -73.388 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -761.692919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.692919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.892919 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -204.282 Base-Backbone interact. energy: -2.522 local terms energy: -262.016630 where: bonds (distance) C4'-P energy: -62.302 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: -73.800 (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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -577.879913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.279913 (E_RNA) where: Base-Base interactions energy: -282.030 where: short stacking energy: -127.051 Base-Backbone interact. energy: -0.225 local terms energy: -238.024197 where: bonds (distance) C4'-P energy: -74.780 bonds (distance) P-C4' energy: -74.476 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1538.046951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.046951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.046951 (E_RNA) where: Base-Base interactions energy: -900.685 where: short stacking energy: -435.112 Base-Backbone interact. energy: -0.101 local terms energy: -475.260770 where: bonds (distance) C4'-P energy: -85.924 bonds (distance) P-C4' energy: -89.262 flat angles C4'-P-C4' energy: -103.103 flat angles P-C4'-P energy: -68.568 tors. eta vs tors. theta energy: -128.403 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1511.331061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.331061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.131061 (E_RNA) where: Base-Base interactions energy: -908.085 where: short stacking energy: -398.363 Base-Backbone interact. energy: -1.141 local terms energy: -441.905345 where: bonds (distance) C4'-P energy: -90.532 bonds (distance) P-C4' energy: -89.759 flat angles C4'-P-C4' energy: -87.724 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -114.725 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1440.691150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.691150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.491150 (E_RNA) where: Base-Base interactions energy: -880.437 where: short stacking energy: -365.042 Base-Backbone interact. energy: -0.257 local terms energy: -426.796272 where: bonds (distance) C4'-P energy: -75.042 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -84.818 flat angles P-C4'-P energy: -69.546 tors. eta vs tors. theta energy: -111.451 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1365.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.787921 (E_RNA) where: Base-Base interactions energy: -784.299 where: short stacking energy: -369.995 Base-Backbone interact. energy: 2.638 local terms energy: -418.127070 where: bonds (distance) C4'-P energy: -82.566 bonds (distance) P-C4' energy: -83.356 flat angles C4'-P-C4' energy: -90.861 flat angles P-C4'-P energy: -63.683 tors. eta vs tors. theta energy: -97.661 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1217.986933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.986933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.786933 (E_RNA) where: Base-Base interactions energy: -676.886 where: short stacking energy: -339.189 Base-Backbone interact. energy: -2.178 local terms energy: -378.723191 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -80.072 flat angles C4'-P-C4' energy: -87.476 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -93.889 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1176.130199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.130199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.530199 (E_RNA) where: Base-Base interactions energy: -695.414 where: short stacking energy: -317.619 Base-Backbone interact. energy: -1.976 local terms energy: -358.140025 where: bonds (distance) C4'-P energy: -75.822 bonds (distance) P-C4' energy: -76.703 flat angles C4'-P-C4' energy: -86.973 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -82.409 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1053.153344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.153344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.753344 (E_RNA) where: Base-Base interactions energy: -549.377 where: short stacking energy: -250.880 Base-Backbone interact. energy: 3.946 local terms energy: -340.321790 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -76.014 flat angles C4'-P-C4' energy: -84.197 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -958.216356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.216356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.816356 (E_RNA) where: Base-Base interactions energy: -528.861 where: short stacking energy: -255.734 Base-Backbone interact. energy: -0.556 local terms energy: -315.398490 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -77.617 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -797.001134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.001134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.601134 (E_RNA) where: Base-Base interactions energy: -452.403 where: short stacking energy: -197.986 Base-Backbone interact. energy: -2.464 local terms energy: -273.734893 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -78.419 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -560.021911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.021911 (E_RNA) where: Base-Base interactions energy: -261.074 where: short stacking energy: -141.825 Base-Backbone interact. energy: 2.774 local terms energy: -229.721845 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -74.026 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1570.882914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.882914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.282914 (E_RNA) where: Base-Base interactions energy: -930.689 where: short stacking energy: -448.594 Base-Backbone interact. energy: 0.721 local terms energy: -475.315696 where: bonds (distance) C4'-P energy: -87.836 bonds (distance) P-C4' energy: -88.843 flat angles C4'-P-C4' energy: -101.261 flat angles P-C4'-P energy: -64.960 tors. eta vs tors. theta energy: -132.415 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1463.533720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.533720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.133720 (E_RNA) where: Base-Base interactions energy: -902.013 where: short stacking energy: -376.373 Base-Backbone interact. energy: -3.506 local terms energy: -426.614197 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -89.597 flat angles C4'-P-C4' energy: -95.678 flat angles P-C4'-P energy: -64.811 tors. eta vs tors. theta energy: -105.110 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1452.381717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.381717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.181717 (E_RNA) where: Base-Base interactions energy: -862.135 where: short stacking energy: -379.456 Base-Backbone interact. energy: -1.417 local terms energy: -428.629361 where: bonds (distance) C4'-P energy: -82.862 bonds (distance) P-C4' energy: -89.456 flat angles C4'-P-C4' energy: -86.738 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -112.948 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1348.641210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.641210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.241210 (E_RNA) where: Base-Base interactions energy: -781.144 where: short stacking energy: -368.614 Base-Backbone interact. energy: -1.720 local terms energy: -407.376615 where: bonds (distance) C4'-P energy: -74.708 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -89.958 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -104.561 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1216.983466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.983466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.783466 (E_RNA) where: Base-Base interactions energy: -660.637 where: short stacking energy: -321.759 Base-Backbone interact. energy: -0.793 local terms energy: -395.353454 where: bonds (distance) C4'-P energy: -89.146 bonds (distance) P-C4' energy: -82.221 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1150.416850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.416850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.416850 (E_RNA) where: Base-Base interactions energy: -686.906 where: short stacking energy: -315.254 Base-Backbone interact. energy: -1.543 local terms energy: -344.968463 where: bonds (distance) C4'-P energy: -76.086 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1132.429038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.429038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.629038 (E_RNA) where: Base-Base interactions energy: -614.311 where: short stacking energy: -269.186 Base-Backbone interact. energy: 2.885 local terms energy: -339.203317 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -93.533 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: -181.800 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -922.164092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.164092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.764092 (E_RNA) where: Base-Base interactions energy: -490.892 where: short stacking energy: -245.569 Base-Backbone interact. energy: 1.984 local terms energy: -319.856114 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -78.320 flat angles C4'-P-C4' energy: -78.147 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -764.441163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.441163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.641163 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -178.937 Base-Backbone interact. energy: -0.504 local terms energy: -279.243967 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -72.506 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: -73.800 (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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -584.407518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.607518 (E_RNA) where: Base-Base interactions energy: -277.162 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.727 local terms energy: -223.718717 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: 1.713 Dist. restrs. and SS energy: -82.800 (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: 64 Temperature: 0.900000 Total energy: -1565.448588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.448588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.648588 (E_RNA) where: Base-Base interactions energy: -918.354 where: short stacking energy: -432.181 Base-Backbone interact. energy: 0.286 local terms energy: -483.579927 where: bonds (distance) C4'-P energy: -85.777 bonds (distance) P-C4' energy: -95.405 flat angles C4'-P-C4' energy: -102.331 flat angles P-C4'-P energy: -69.457 tors. eta vs tors. theta energy: -130.610 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1453.055647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.055647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.055647 (E_RNA) where: Base-Base interactions energy: -888.106 where: short stacking energy: -384.682 Base-Backbone interact. energy: -2.586 local terms energy: -427.363781 where: bonds (distance) C4'-P energy: -84.013 bonds (distance) P-C4' energy: -90.173 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -61.942 tors. eta vs tors. theta energy: -108.367 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1456.934042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.934042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.734042 (E_RNA) where: Base-Base interactions energy: -869.642 where: short stacking energy: -381.553 Base-Backbone interact. energy: -4.498 local terms energy: -422.593815 where: bonds (distance) C4'-P energy: -82.614 bonds (distance) P-C4' energy: -89.447 flat angles C4'-P-C4' energy: -88.006 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -105.239 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1313.048319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.048319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.048319 (E_RNA) where: Base-Base interactions energy: -769.471 where: short stacking energy: -345.786 Base-Backbone interact. energy: 1.181 local terms energy: -382.757679 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -79.479 flat angles C4'-P-C4' energy: -94.211 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -97.106 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1245.405414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.405414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.005414 (E_RNA) where: Base-Base interactions energy: -688.452 where: short stacking energy: -347.017 Base-Backbone interact. energy: -0.548 local terms energy: -398.005280 where: bonds (distance) C4'-P energy: -87.505 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -88.299 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -94.054 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1188.146769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.146769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.946769 (E_RNA) where: Base-Base interactions energy: -718.727 where: short stacking energy: -321.629 Base-Backbone interact. energy: -0.646 local terms energy: -353.573766 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -87.227 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -91.539 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1127.026304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.626304 (E_RNA) where: Base-Base interactions energy: -602.046 where: short stacking energy: -281.546 Base-Backbone interact. energy: 1.466 local terms energy: -350.046095 where: bonds (distance) C4'-P energy: -72.379 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -87.897 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -942.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.323642 (E_RNA) where: Base-Base interactions energy: -516.595 where: short stacking energy: -236.342 Base-Backbone interact. energy: 0.272 local terms energy: -322.001379 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -802.964980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.964980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.164980 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -192.295 Base-Backbone interact. energy: -0.611 local terms energy: -275.735007 where: bonds (distance) C4'-P energy: -68.990 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -78.689 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -586.648818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648818 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -150.582 Base-Backbone interact. energy: 4.465 local terms energy: -266.701578 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1528.514822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.514822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.114822 (E_RNA) where: Base-Base interactions energy: -912.151 where: short stacking energy: -416.499 Base-Backbone interact. energy: -1.618 local terms energy: -456.346279 where: bonds (distance) C4'-P energy: -77.829 bonds (distance) P-C4' energy: -92.830 flat angles C4'-P-C4' energy: -101.143 flat angles P-C4'-P energy: -60.989 tors. eta vs tors. theta energy: -123.555 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1471.713946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.713946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.113946 (E_RNA) where: Base-Base interactions energy: -867.635 where: short stacking energy: -379.041 Base-Backbone interact. energy: -3.754 local terms energy: -443.725428 where: bonds (distance) C4'-P energy: -88.757 bonds (distance) P-C4' energy: -86.492 flat angles C4'-P-C4' energy: -89.014 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -119.937 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1407.028985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.028985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.028985 (E_RNA) where: Base-Base interactions energy: -860.365 where: short stacking energy: -378.317 Base-Backbone interact. energy: -2.414 local terms energy: -409.249850 where: bonds (distance) C4'-P energy: -77.108 bonds (distance) P-C4' energy: -87.265 flat angles C4'-P-C4' energy: -95.976 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -99.282 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1358.249919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.249919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.449919 (E_RNA) where: Base-Base interactions energy: -783.854 where: short stacking energy: -350.195 Base-Backbone interact. energy: -1.842 local terms energy: -408.754411 where: bonds (distance) C4'-P energy: -69.547 bonds (distance) P-C4' energy: -80.538 flat angles C4'-P-C4' energy: -91.505 flat angles P-C4'-P energy: -65.829 tors. eta vs tors. theta energy: -101.335 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1297.151340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.151340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.151340 (E_RNA) where: Base-Base interactions energy: -741.102 where: short stacking energy: -363.649 Base-Backbone interact. energy: 1.522 local terms energy: -395.571157 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -118.214 Dist. restrs. and SS energy: -162.000 (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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1225.154602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.154602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.554602 (E_RNA) where: Base-Base interactions energy: -692.387 where: short stacking energy: -325.218 Base-Backbone interact. energy: -0.622 local terms energy: -348.545886 where: bonds (distance) C4'-P energy: -84.124 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -78.215 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1112.096951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.096951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.696951 (E_RNA) where: Base-Base interactions energy: -634.062 where: short stacking energy: -287.121 Base-Backbone interact. energy: -0.396 local terms energy: -355.239594 where: bonds (distance) C4'-P energy: -76.046 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -84.163 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -982.743657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.743657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.143657 (E_RNA) where: Base-Base interactions energy: -560.118 where: short stacking energy: -262.952 Base-Backbone interact. energy: -1.066 local terms energy: -309.958865 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -78.879 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -782.310886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.310886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.910886 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -180.336 Base-Backbone interact. energy: -1.647 local terms energy: -267.978953 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -80.903 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -655.276642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.276642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876642 (E_RNA) where: Base-Base interactions energy: -315.036 where: short stacking energy: -155.431 Base-Backbone interact. energy: 0.661 local terms energy: -245.501831 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1548.336831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.336831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.736831 (E_RNA) where: Base-Base interactions energy: -919.889 where: short stacking energy: -436.636 Base-Backbone interact. energy: 0.086 local terms energy: -462.934177 where: bonds (distance) C4'-P energy: -70.373 bonds (distance) P-C4' energy: -93.710 flat angles C4'-P-C4' energy: -104.266 flat angles P-C4'-P energy: -62.458 tors. eta vs tors. theta energy: -132.126 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1465.100221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.100221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.700221 (E_RNA) where: Base-Base interactions energy: -868.707 where: short stacking energy: -355.074 Base-Backbone interact. energy: -1.297 local terms energy: -436.696559 where: bonds (distance) C4'-P energy: -80.766 bonds (distance) P-C4' energy: -84.556 flat angles C4'-P-C4' energy: -98.169 flat angles P-C4'-P energy: -66.918 tors. eta vs tors. theta energy: -106.288 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1413.509972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.509972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.709972 (E_RNA) where: Base-Base interactions energy: -863.973 where: short stacking energy: -352.907 Base-Backbone interact. energy: -1.048 local terms energy: -402.688233 where: bonds (distance) C4'-P energy: -85.523 bonds (distance) P-C4' energy: -80.759 flat angles C4'-P-C4' energy: -89.163 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -99.527 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1379.576281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.576281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.576281 (E_RNA) where: Base-Base interactions energy: -840.463 where: short stacking energy: -385.465 Base-Backbone interact. energy: -0.882 local terms energy: -385.230757 where: bonds (distance) C4'-P energy: -61.320 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -90.940 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -116.612 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1254.160858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.160858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.360858 (E_RNA) where: Base-Base interactions energy: -725.192 where: short stacking energy: -354.814 Base-Backbone interact. energy: -1.303 local terms energy: -363.865860 where: bonds (distance) C4'-P energy: -83.540 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -95.585 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1198.044264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.044264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.444264 (E_RNA) where: Base-Base interactions energy: -669.013 where: short stacking energy: -324.661 Base-Backbone interact. energy: 1.621 local terms energy: -356.051412 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -78.308 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -79.035 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1119.990017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.990017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.790017 (E_RNA) where: Base-Base interactions energy: -648.386 where: short stacking energy: -307.746 Base-Backbone interact. energy: -2.773 local terms energy: -353.630309 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -71.901 flat angles C4'-P-C4' energy: -82.063 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -945.889605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.889605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.889605 (E_RNA) where: Base-Base interactions energy: -508.085 where: short stacking energy: -240.739 Base-Backbone interact. energy: -0.849 local terms energy: -310.955392 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -68.865 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -788.481698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.481698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.881698 (E_RNA) where: Base-Base interactions energy: -464.357 where: short stacking energy: -210.841 Base-Backbone interact. energy: 5.351 local terms energy: -262.875792 where: bonds (distance) C4'-P energy: -71.217 bonds (distance) P-C4' energy: -84.203 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -719.453821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.453821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.853821 (E_RNA) where: Base-Base interactions energy: -331.929 where: short stacking energy: -158.946 Base-Backbone interact. energy: -1.903 local terms energy: -283.021246 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1569.406979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.406979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.806979 (E_RNA) where: Base-Base interactions energy: -928.456 where: short stacking energy: -431.007 Base-Backbone interact. energy: -1.651 local terms energy: -473.699739 where: bonds (distance) C4'-P energy: -83.124 bonds (distance) P-C4' energy: -95.524 flat angles C4'-P-C4' energy: -98.197 flat angles P-C4'-P energy: -66.916 tors. eta vs tors. theta energy: -129.938 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1481.394382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.394382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.794382 (E_RNA) where: Base-Base interactions energy: -909.891 where: short stacking energy: -395.191 Base-Backbone interact. energy: -0.348 local terms energy: -414.555586 where: bonds (distance) C4'-P energy: -76.020 bonds (distance) P-C4' energy: -86.655 flat angles C4'-P-C4' energy: -87.644 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -110.518 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1416.494723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.494723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.694723 (E_RNA) where: Base-Base interactions energy: -860.147 where: short stacking energy: -374.117 Base-Backbone interact. energy: -1.286 local terms energy: -418.261571 where: bonds (distance) C4'-P energy: -78.395 bonds (distance) P-C4' energy: -86.218 flat angles C4'-P-C4' energy: -84.674 flat angles P-C4'-P energy: -62.354 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1417.819906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.819906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.819906 (E_RNA) where: Base-Base interactions energy: -842.434 where: short stacking energy: -384.826 Base-Backbone interact. energy: -4.171 local terms energy: -409.214336 where: bonds (distance) C4'-P energy: -73.602 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -93.146 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -114.539 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1248.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.703384 (E_RNA) where: Base-Base interactions energy: -700.656 where: short stacking energy: -332.342 Base-Backbone interact. energy: -0.701 local terms energy: -383.346288 where: bonds (distance) C4'-P energy: -75.990 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -83.547 flat angles P-C4'-P energy: -59.398 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1224.904672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.904672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.104672 (E_RNA) where: Base-Base interactions energy: -653.752 where: short stacking energy: -281.420 Base-Backbone interact. energy: 1.341 local terms energy: -390.694501 where: bonds (distance) C4'-P energy: -86.623 bonds (distance) P-C4' energy: -86.180 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1114.808889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.808889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.608889 (E_RNA) where: Base-Base interactions energy: -646.949 where: short stacking energy: -287.080 Base-Backbone interact. energy: 1.334 local terms energy: -353.994493 where: bonds (distance) C4'-P energy: -82.484 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -979.860644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.860644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.260644 (E_RNA) where: Base-Base interactions energy: -541.967 where: short stacking energy: -263.839 Base-Backbone interact. energy: -1.642 local terms energy: -315.651488 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -64.533 flat angles C4'-P-C4' energy: -83.245 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -823.564529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.564529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.364529 (E_RNA) where: Base-Base interactions energy: -469.450 where: short stacking energy: -214.446 Base-Backbone interact. energy: -1.433 local terms energy: -273.481554 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -78.984 flat angles C4'-P-C4' energy: -75.423 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -761.109359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.109359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.709359 (E_RNA) where: Base-Base interactions energy: -363.792 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.474 local terms energy: -283.443920 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -79.384 flat angles C4'-P-C4' energy: -82.246 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1565.127152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.127152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.927152 (E_RNA) where: Base-Base interactions energy: -938.012 where: short stacking energy: -436.589 Base-Backbone interact. energy: -0.496 local terms energy: -466.418923 where: bonds (distance) C4'-P energy: -82.849 bonds (distance) P-C4' energy: -86.232 flat angles C4'-P-C4' energy: -91.363 flat angles P-C4'-P energy: -78.118 tors. eta vs tors. theta energy: -127.856 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1496.228571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.228571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.428571 (E_RNA) where: Base-Base interactions energy: -883.464 where: short stacking energy: -381.550 Base-Backbone interact. energy: -1.281 local terms energy: -447.683844 where: bonds (distance) C4'-P energy: -80.976 bonds (distance) P-C4' energy: -86.124 flat angles C4'-P-C4' energy: -101.478 flat angles P-C4'-P energy: -63.838 tors. eta vs tors. theta energy: -115.268 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1437.160185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.160185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.960185 (E_RNA) where: Base-Base interactions energy: -878.954 where: short stacking energy: -372.976 Base-Backbone interact. energy: -1.387 local terms energy: -414.619864 where: bonds (distance) C4'-P energy: -86.914 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -87.506 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -101.164 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1427.164074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.164074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.364074 (E_RNA) where: Base-Base interactions energy: -846.013 where: short stacking energy: -377.902 Base-Backbone interact. energy: 0.979 local terms energy: -418.330558 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -81.434 flat angles C4'-P-C4' energy: -101.627 flat angles P-C4'-P energy: -73.618 tors. eta vs tors. theta energy: -98.216 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1276.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.399812 (E_RNA) where: Base-Base interactions energy: -714.267 where: short stacking energy: -321.250 Base-Backbone interact. energy: -0.537 local terms energy: -370.595582 where: bonds (distance) C4'-P energy: -80.003 bonds (distance) P-C4' energy: -68.736 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -90.622 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1224.382752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.382752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.582752 (E_RNA) where: Base-Base interactions energy: -696.168 where: short stacking energy: -334.367 Base-Backbone interact. energy: -0.721 local terms energy: -363.693540 where: bonds (distance) C4'-P energy: -65.236 bonds (distance) P-C4' energy: -74.304 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -53.037 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1083.142268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.142268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.142268 (E_RNA) where: Base-Base interactions energy: -609.018 where: short stacking energy: -279.746 Base-Backbone interact. energy: -1.423 local terms energy: -355.701131 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -80.478 flat angles C4'-P-C4' energy: -85.640 flat angles P-C4'-P energy: -57.501 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1005.020619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.020619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.020619 (E_RNA) where: Base-Base interactions energy: -545.620 where: short stacking energy: -274.492 Base-Backbone interact. energy: 2.691 local terms energy: -336.090799 where: bonds (distance) C4'-P energy: -73.796 bonds (distance) P-C4' energy: -72.725 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -51.870 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -861.869351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.869351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.469351 (E_RNA) where: Base-Base interactions energy: -482.942 where: short stacking energy: -229.151 Base-Backbone interact. energy: -2.121 local terms energy: -299.406319 where: bonds (distance) C4'-P energy: -81.812 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -790.958807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.958807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.558807 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -179.446 Base-Backbone interact. energy: -0.946 local terms energy: -271.881903 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1566.550122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.550122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.750122 (E_RNA) where: Base-Base interactions energy: -945.994 where: short stacking energy: -429.503 Base-Backbone interact. energy: -2.017 local terms energy: -454.740043 where: bonds (distance) C4'-P energy: -89.784 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -87.068 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -132.825 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1495.332035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.332035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.332035 (E_RNA) where: Base-Base interactions energy: -894.965 where: short stacking energy: -392.466 Base-Backbone interact. energy: 0.429 local terms energy: -438.796157 where: bonds (distance) C4'-P energy: -89.721 bonds (distance) P-C4' energy: -81.352 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -66.542 tors. eta vs tors. theta energy: -108.631 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1407.605593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.605593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.605593 (E_RNA) where: Base-Base interactions energy: -855.534 where: short stacking energy: -358.434 Base-Backbone interact. energy: -4.278 local terms energy: -403.793887 where: bonds (distance) C4'-P energy: -80.384 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -87.883 flat angles P-C4'-P energy: -61.624 tors. eta vs tors. theta energy: -97.889 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1390.845675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.845675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.645675 (E_RNA) where: Base-Base interactions energy: -818.416 where: short stacking energy: -363.268 Base-Backbone interact. energy: -0.861 local terms energy: -411.369346 where: bonds (distance) C4'-P energy: -74.258 bonds (distance) P-C4' energy: -87.911 flat angles C4'-P-C4' energy: -90.546 flat angles P-C4'-P energy: -59.215 tors. eta vs tors. theta energy: -99.440 Dist. restrs. and SS energy: -160.200 (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: 69 Temperature: 1.100000 Total energy: -1313.992333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.992333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.592333 (E_RNA) where: Base-Base interactions energy: -763.314 where: short stacking energy: -344.329 Base-Backbone interact. energy: -0.130 local terms energy: -365.147639 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -83.058 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -85.427 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1191.324069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.324069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.524069 (E_RNA) where: Base-Base interactions energy: -642.468 where: short stacking energy: -305.052 Base-Backbone interact. energy: 1.128 local terms energy: -386.184506 where: bonds (distance) C4'-P energy: -79.983 bonds (distance) P-C4' energy: -80.933 flat angles C4'-P-C4' energy: -85.717 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1083.264253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.264253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.264253 (E_RNA) where: Base-Base interactions energy: -624.901 where: short stacking energy: -274.287 Base-Backbone interact. energy: 2.831 local terms energy: -344.194389 where: bonds (distance) C4'-P energy: -72.871 bonds (distance) P-C4' energy: -82.780 flat angles C4'-P-C4' energy: -80.014 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1051.977932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.977932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.777932 (E_RNA) where: Base-Base interactions energy: -602.481 where: short stacking energy: -291.006 Base-Backbone interact. energy: 0.401 local terms energy: -325.698343 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -74.482 flat angles C4'-P-C4' energy: -73.740 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -746.004533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.004533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.604533 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -187.513 Base-Backbone interact. energy: -1.055 local terms energy: -253.412763 where: bonds (distance) C4'-P energy: -72.533 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -790.642688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.642688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.042688 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -197.857 Base-Backbone interact. energy: -1.113 local terms energy: -257.354956 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -78.849 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1572.669960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.669960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.069960 (E_RNA) where: Base-Base interactions energy: -933.847 where: short stacking energy: -442.476 Base-Backbone interact. energy: -3.643 local terms energy: -469.579923 where: bonds (distance) C4'-P energy: -90.167 bonds (distance) P-C4' energy: -88.333 flat angles C4'-P-C4' energy: -94.104 flat angles P-C4'-P energy: -64.606 tors. eta vs tors. theta energy: -132.370 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1477.165673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.165673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.565673 (E_RNA) where: Base-Base interactions energy: -871.898 where: short stacking energy: -410.161 Base-Backbone interact. energy: -2.190 local terms energy: -446.477419 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -82.621 flat angles C4'-P-C4' energy: -99.537 flat angles P-C4'-P energy: -59.384 tors. eta vs tors. theta energy: -118.976 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1398.892858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.892858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.292858 (E_RNA) where: Base-Base interactions energy: -840.736 where: short stacking energy: -373.341 Base-Backbone interact. energy: -2.374 local terms energy: -417.182918 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -92.331 flat angles P-C4'-P energy: -62.060 tors. eta vs tors. theta energy: -111.235 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1431.068464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.068464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.468464 (E_RNA) where: Base-Base interactions energy: -838.520 where: short stacking energy: -370.384 Base-Backbone interact. energy: -1.474 local terms energy: -425.474054 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -75.852 flat angles C4'-P-C4' energy: -97.288 flat angles P-C4'-P energy: -61.869 tors. eta vs tors. theta energy: -110.479 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1348.420501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.420501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.220501 (E_RNA) where: Base-Base interactions energy: -791.856 where: short stacking energy: -345.652 Base-Backbone interact. energy: -0.308 local terms energy: -369.056943 where: bonds (distance) C4'-P energy: -68.170 bonds (distance) P-C4' energy: -75.415 flat angles C4'-P-C4' energy: -82.006 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -96.208 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1205.408042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.408042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.408042 (E_RNA) where: Base-Base interactions energy: -663.981 where: short stacking energy: -318.141 Base-Backbone interact. energy: 1.336 local terms energy: -380.763119 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -82.872 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -82.952 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1072.456262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.456262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.256262 (E_RNA) where: Base-Base interactions energy: -607.220 where: short stacking energy: -290.225 Base-Backbone interact. energy: -0.837 local terms energy: -349.198926 where: bonds (distance) C4'-P energy: -67.575 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -85.932 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -79.803 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -972.083467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.083467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.683467 (E_RNA) where: Base-Base interactions energy: -524.469 where: short stacking energy: -229.190 Base-Backbone interact. energy: -2.329 local terms energy: -322.885052 where: bonds (distance) C4'-P energy: -80.742 bonds (distance) P-C4' energy: -71.690 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -852.798260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.798260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.998260 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -216.175 Base-Backbone interact. energy: -3.599 local terms energy: -278.340348 where: bonds (distance) C4'-P energy: -66.298 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -69.314 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -730.860191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.860191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.860191 (E_RNA) where: Base-Base interactions energy: -352.041 where: short stacking energy: -158.798 Base-Backbone interact. energy: -1.145 local terms energy: -278.673965 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -83.419 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1583.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.099474 (E_RNA) where: Base-Base interactions energy: -959.500 where: short stacking energy: -438.065 Base-Backbone interact. energy: 1.229 local terms energy: -459.828917 where: bonds (distance) C4'-P energy: -90.983 bonds (distance) P-C4' energy: -85.934 flat angles C4'-P-C4' energy: -92.998 flat angles P-C4'-P energy: -65.754 tors. eta vs tors. theta energy: -124.160 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1516.294535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.294535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.094535 (E_RNA) where: Base-Base interactions energy: -908.550 where: short stacking energy: -444.469 Base-Backbone interact. energy: -1.785 local terms energy: -445.759768 where: bonds (distance) C4'-P energy: -72.488 bonds (distance) P-C4' energy: -93.897 flat angles C4'-P-C4' energy: -91.058 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -127.599 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1419.191673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.191673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.791673 (E_RNA) where: Base-Base interactions energy: -871.120 where: short stacking energy: -364.764 Base-Backbone interact. energy: -1.276 local terms energy: -406.395697 where: bonds (distance) C4'-P energy: -70.967 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -87.123 flat angles P-C4'-P energy: -59.961 tors. eta vs tors. theta energy: -110.032 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1364.725558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.725558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.925558 (E_RNA) where: Base-Base interactions energy: -772.457 where: short stacking energy: -349.909 Base-Backbone interact. energy: -1.065 local terms energy: -400.403081 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -81.118 flat angles C4'-P-C4' energy: -91.314 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -103.791 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1343.248643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.248643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.048643 (E_RNA) where: Base-Base interactions energy: -818.349 where: short stacking energy: -380.447 Base-Backbone interact. energy: 1.749 local terms energy: -366.447894 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -83.897 flat angles C4'-P-C4' energy: -82.160 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -99.582 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1190.028905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.028905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.028905 (E_RNA) where: Base-Base interactions energy: -662.509 where: short stacking energy: -310.684 Base-Backbone interact. energy: -1.344 local terms energy: -364.175546 where: bonds (distance) C4'-P energy: -77.976 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -74.513 flat angles P-C4'-P energy: -61.145 tors. eta vs tors. theta energy: -81.938 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1106.474985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.474985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.674985 (E_RNA) where: Base-Base interactions energy: -624.855 where: short stacking energy: -288.260 Base-Backbone interact. energy: -1.598 local terms energy: -361.222871 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -91.176 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1007.434598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.434598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.834598 (E_RNA) where: Base-Base interactions energy: -567.404 where: short stacking energy: -241.271 Base-Backbone interact. energy: -2.358 local terms energy: -299.072405 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -862.363757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.363757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.163757 (E_RNA) where: Base-Base interactions energy: -452.383 where: short stacking energy: -209.108 Base-Backbone interact. energy: -1.612 local terms energy: -275.169042 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -73.864 flat angles C4'-P-C4' energy: -69.886 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -630.731225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.731225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131225 (E_RNA) where: Base-Base interactions energy: -280.207 where: short stacking energy: -150.445 Base-Backbone interact. energy: 2.611 local terms energy: -268.535183 where: bonds (distance) C4'-P energy: -73.559 bonds (distance) P-C4' energy: -91.303 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1572.513046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.513046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.913046 (E_RNA) where: Base-Base interactions energy: -961.931 where: short stacking energy: -424.923 Base-Backbone interact. energy: -0.761 local terms energy: -444.220329 where: bonds (distance) C4'-P energy: -76.276 bonds (distance) P-C4' energy: -73.184 flat angles C4'-P-C4' energy: -98.783 flat angles P-C4'-P energy: -70.709 tors. eta vs tors. theta energy: -125.269 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1476.876853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.876853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.676853 (E_RNA) where: Base-Base interactions energy: -882.468 where: short stacking energy: -412.403 Base-Backbone interact. energy: -2.786 local terms energy: -431.422902 where: bonds (distance) C4'-P energy: -82.166 bonds (distance) P-C4' energy: -88.045 flat angles C4'-P-C4' energy: -93.656 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -111.604 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1465.037703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.037703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.037703 (E_RNA) where: Base-Base interactions energy: -849.843 where: short stacking energy: -401.084 Base-Backbone interact. energy: -0.858 local terms energy: -425.337669 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -94.442 flat angles C4'-P-C4' energy: -91.954 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -115.061 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1375.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.349916 (E_RNA) where: Base-Base interactions energy: -825.389 where: short stacking energy: -359.908 Base-Backbone interact. energy: -0.585 local terms energy: -398.375741 where: bonds (distance) C4'-P energy: -72.083 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -90.873 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -109.108 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1377.716813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.716813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.516813 (E_RNA) where: Base-Base interactions energy: -835.937 where: short stacking energy: -350.550 Base-Backbone interact. energy: -1.156 local terms energy: -380.423752 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -101.439 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1176.315653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.315653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.315653 (E_RNA) where: Base-Base interactions energy: -650.732 where: short stacking energy: -314.581 Base-Backbone interact. energy: -1.275 local terms energy: -362.308400 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -85.735 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -85.883 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1098.719174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.719174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.519174 (E_RNA) where: Base-Base interactions energy: -654.533 where: short stacking energy: -309.601 Base-Backbone interact. energy: 0.232 local terms energy: -329.218050 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -84.052 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1039.815419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.815419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.815419 (E_RNA) where: Base-Base interactions energy: -574.354 where: short stacking energy: -267.888 Base-Backbone interact. energy: -1.324 local terms energy: -320.136500 where: bonds (distance) C4'-P energy: -74.052 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -70.574 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -818.895204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.895204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.295204 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -196.413 Base-Backbone interact. energy: -2.730 local terms energy: -281.418284 where: bonds (distance) C4'-P energy: -61.908 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -683.821456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.821456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821456 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -169.760 Base-Backbone interact. energy: 3.680 local terms energy: -264.893868 where: bonds (distance) C4'-P energy: -69.618 bonds (distance) P-C4' energy: -81.416 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1555.126625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.126625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.326625 (E_RNA) where: Base-Base interactions energy: -931.949 where: short stacking energy: -420.145 Base-Backbone interact. energy: -0.875 local terms energy: -458.503399 where: bonds (distance) C4'-P energy: -74.880 bonds (distance) P-C4' energy: -90.560 flat angles C4'-P-C4' energy: -102.825 flat angles P-C4'-P energy: -62.458 tors. eta vs tors. theta energy: -127.780 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1506.166045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.166045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.166045 (E_RNA) where: Base-Base interactions energy: -905.614 where: short stacking energy: -430.197 Base-Backbone interact. energy: -0.843 local terms energy: -437.708804 where: bonds (distance) C4'-P energy: -76.123 bonds (distance) P-C4' energy: -86.057 flat angles C4'-P-C4' energy: -90.834 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -121.396 Dist. restrs. and SS energy: -162.000 (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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1475.674806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.674806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.874806 (E_RNA) where: Base-Base interactions energy: -862.906 where: short stacking energy: -408.381 Base-Backbone interact. energy: -1.105 local terms energy: -420.863642 where: bonds (distance) C4'-P energy: -76.303 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -88.610 flat angles P-C4'-P energy: -66.944 tors. eta vs tors. theta energy: -116.412 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1426.431342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.431342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.031342 (E_RNA) where: Base-Base interactions energy: -870.474 where: short stacking energy: -358.590 Base-Backbone interact. energy: -1.324 local terms energy: -396.233618 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -102.427 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1342.746535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.746535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.146535 (E_RNA) where: Base-Base interactions energy: -775.785 where: short stacking energy: -348.155 Base-Backbone interact. energy: 1.679 local terms energy: -421.040647 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -83.517 flat angles C4'-P-C4' energy: -92.999 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: -111.773 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1200.212091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.212091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.412091 (E_RNA) where: Base-Base interactions energy: -678.648 where: short stacking energy: -300.765 Base-Backbone interact. energy: -0.936 local terms energy: -356.827423 where: bonds (distance) C4'-P energy: -74.082 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -82.967 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1094.448370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.448370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.248370 (E_RNA) where: Base-Base interactions energy: -609.631 where: short stacking energy: -281.722 Base-Backbone interact. energy: -0.230 local terms energy: -369.387496 where: bonds (distance) C4'-P energy: -73.208 bonds (distance) P-C4' energy: -84.473 flat angles C4'-P-C4' energy: -84.770 flat angles P-C4'-P energy: -49.414 tors. eta vs tors. theta energy: -77.522 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1044.935733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.935733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.935733 (E_RNA) where: Base-Base interactions energy: -574.420 where: short stacking energy: -287.987 Base-Backbone interact. energy: -1.528 local terms energy: -333.987794 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -882.149771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.149771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.749771 (E_RNA) where: Base-Base interactions energy: -465.278 where: short stacking energy: -199.598 Base-Backbone interact. energy: -1.786 local terms energy: -292.686038 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -710.172257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.172257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.772257 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.523 local terms energy: -253.012591 where: bonds (distance) C4'-P energy: -73.844 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1561.587176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.587176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.787176 (E_RNA) where: Base-Base interactions energy: -944.956 where: short stacking energy: -396.562 Base-Backbone interact. energy: -2.612 local terms energy: -450.218891 where: bonds (distance) C4'-P energy: -83.665 bonds (distance) P-C4' energy: -85.185 flat angles C4'-P-C4' energy: -98.842 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -120.201 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1508.440059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.640059 (E_RNA) where: Base-Base interactions energy: -911.497 where: short stacking energy: -400.380 Base-Backbone interact. energy: -1.074 local terms energy: -432.068520 where: bonds (distance) C4'-P energy: -86.248 bonds (distance) P-C4' energy: -76.883 flat angles C4'-P-C4' energy: -96.495 flat angles P-C4'-P energy: -63.908 tors. eta vs tors. theta energy: -108.533 Dist. restrs. and SS energy: -163.800 (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: 74 Temperature: 1.000000 Total energy: -1492.834073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.834073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.434073 (E_RNA) where: Base-Base interactions energy: -851.309 where: short stacking energy: -379.291 Base-Backbone interact. energy: -0.350 local terms energy: -455.775267 where: bonds (distance) C4'-P energy: -85.773 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -97.976 flat angles P-C4'-P energy: -63.204 tors. eta vs tors. theta energy: -122.116 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1443.497100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.497100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.697100 (E_RNA) where: Base-Base interactions energy: -863.645 where: short stacking energy: -392.818 Base-Backbone interact. energy: -1.533 local terms energy: -414.519522 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -93.353 flat angles P-C4'-P energy: -66.095 tors. eta vs tors. theta energy: -112.228 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1373.301701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.301701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.301701 (E_RNA) where: Base-Base interactions energy: -853.268 where: short stacking energy: -376.980 Base-Backbone interact. energy: 1.480 local terms energy: -377.513536 where: bonds (distance) C4'-P energy: -75.339 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -109.452 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1205.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.362154 (E_RNA) where: Base-Base interactions energy: -671.401 where: short stacking energy: -301.996 Base-Backbone interact. energy: -0.575 local terms energy: -368.385929 where: bonds (distance) C4'-P energy: -70.544 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -83.273 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -83.060 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1141.618118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.618118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.018118 (E_RNA) where: Base-Base interactions energy: -648.234 where: short stacking energy: -285.468 Base-Backbone interact. energy: -0.676 local terms energy: -372.107968 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -82.933 flat angles C4'-P-C4' energy: -83.603 flat angles P-C4'-P energy: -62.903 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1073.079349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.079349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.079349 (E_RNA) where: Base-Base interactions energy: -617.300 where: short stacking energy: -278.493 Base-Backbone interact. energy: -1.254 local terms energy: -319.526026 where: bonds (distance) C4'-P energy: -82.969 bonds (distance) P-C4' energy: -66.891 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -867.603820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.603820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.203820 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -200.030 Base-Backbone interact. energy: -0.684 local terms energy: -287.067519 where: bonds (distance) C4'-P energy: -78.805 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -76.410 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -734.590225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.590225 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -183.064 Base-Backbone interact. energy: 1.642 local terms energy: -262.348682 where: bonds (distance) C4'-P energy: -73.427 bonds (distance) P-C4' energy: -75.719 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1572.507375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.507375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.307375 (E_RNA) where: Base-Base interactions energy: -946.414 where: short stacking energy: -418.566 Base-Backbone interact. energy: -0.149 local terms energy: -456.743654 where: bonds (distance) C4'-P energy: -82.864 bonds (distance) P-C4' energy: -80.197 flat angles C4'-P-C4' energy: -98.286 flat angles P-C4'-P energy: -69.779 tors. eta vs tors. theta energy: -125.618 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1499.322947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.322947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.322947 (E_RNA) where: Base-Base interactions energy: -900.869 where: short stacking energy: -388.848 Base-Backbone interact. energy: -0.475 local terms energy: -435.978926 where: bonds (distance) C4'-P energy: -86.542 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -100.257 flat angles P-C4'-P energy: -63.506 tors. eta vs tors. theta energy: -105.116 Dist. restrs. and SS energy: -162.000 (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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1492.901661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.901661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.101661 (E_RNA) where: Base-Base interactions energy: -878.716 where: short stacking energy: -382.118 Base-Backbone interact. energy: -1.735 local terms energy: -421.650395 where: bonds (distance) C4'-P energy: -77.815 bonds (distance) P-C4' energy: -81.945 flat angles C4'-P-C4' energy: -95.912 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -112.131 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1466.769707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.769707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.969707 (E_RNA) where: Base-Base interactions energy: -852.316 where: short stacking energy: -389.397 Base-Backbone interact. energy: -1.921 local terms energy: -439.733309 where: bonds (distance) C4'-P energy: -84.050 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -92.620 flat angles P-C4'-P energy: -61.928 tors. eta vs tors. theta energy: -118.622 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1355.457134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.457134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.657134 (E_RNA) where: Base-Base interactions energy: -822.641 where: short stacking energy: -361.112 Base-Backbone interact. energy: -1.052 local terms energy: -394.964003 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -77.831 flat angles C4'-P-C4' energy: -83.850 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -106.713 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1208.161899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.161899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.561899 (E_RNA) where: Base-Base interactions energy: -681.534 where: short stacking energy: -309.500 Base-Backbone interact. energy: -1.905 local terms energy: -359.123025 where: bonds (distance) C4'-P energy: -73.968 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -83.528 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -89.449 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1126.645492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.645492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.845492 (E_RNA) where: Base-Base interactions energy: -647.586 where: short stacking energy: -306.755 Base-Backbone interact. energy: -1.762 local terms energy: -358.497656 where: bonds (distance) C4'-P energy: -81.903 bonds (distance) P-C4' energy: -77.566 flat angles C4'-P-C4' energy: -90.607 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1062.487422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.487422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.687422 (E_RNA) where: Base-Base interactions energy: -598.706 where: short stacking energy: -275.282 Base-Backbone interact. energy: -1.463 local terms energy: -316.518027 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -76.856 flat angles C4'-P-C4' energy: -77.527 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -884.207681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.207681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.607681 (E_RNA) where: Base-Base interactions energy: -468.619 where: short stacking energy: -231.970 Base-Backbone interact. energy: -0.738 local terms energy: -285.250839 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -759.453235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.453235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.653235 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -172.905 Base-Backbone interact. energy: 13.369 local terms energy: -236.948260 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -76.114 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: -109.800 (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: 76 Temperature: 0.900000 Total energy: -1610.507769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.507769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.307769 (E_RNA) where: Base-Base interactions energy: -978.365 where: short stacking energy: -442.165 Base-Backbone interact. energy: -0.991 local terms energy: -461.951758 where: bonds (distance) C4'-P energy: -83.704 bonds (distance) P-C4' energy: -92.309 flat angles C4'-P-C4' energy: -92.913 flat angles P-C4'-P energy: -66.581 tors. eta vs tors. theta energy: -126.445 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1503.469873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.469873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.469873 (E_RNA) where: Base-Base interactions energy: -903.426 where: short stacking energy: -372.536 Base-Backbone interact. energy: 6.310 local terms energy: -444.353874 where: bonds (distance) C4'-P energy: -84.007 bonds (distance) P-C4' energy: -84.899 flat angles C4'-P-C4' energy: -104.237 flat angles P-C4'-P energy: -68.241 tors. eta vs tors. theta energy: -102.971 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1498.903970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.903970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.503970 (E_RNA) where: Base-Base interactions energy: -891.414 where: short stacking energy: -410.238 Base-Backbone interact. energy: 1.156 local terms energy: -441.245846 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -81.974 flat angles C4'-P-C4' energy: -97.914 flat angles P-C4'-P energy: -70.308 tors. eta vs tors. theta energy: -118.350 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1435.038181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.038181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.438181 (E_RNA) where: Base-Base interactions energy: -840.745 where: short stacking energy: -383.898 Base-Backbone interact. energy: 2.848 local terms energy: -404.541641 where: bonds (distance) C4'-P energy: -69.269 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -65.017 tors. eta vs tors. theta energy: -103.965 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1350.113645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.113645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.713645 (E_RNA) where: Base-Base interactions energy: -806.755 where: short stacking energy: -332.226 Base-Backbone interact. energy: -3.947 local terms energy: -408.011866 where: bonds (distance) C4'-P energy: -81.276 bonds (distance) P-C4' energy: -84.254 flat angles C4'-P-C4' energy: -90.761 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -100.023 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1197.388706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.388706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.988706 (E_RNA) where: Base-Base interactions energy: -658.127 where: short stacking energy: -330.565 Base-Backbone interact. energy: -3.143 local terms energy: -377.717916 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -78.371 flat angles C4'-P-C4' energy: -78.171 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -90.528 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1130.384856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.384856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.784856 (E_RNA) where: Base-Base interactions energy: -659.621 where: short stacking energy: -294.813 Base-Backbone interact. energy: -0.338 local terms energy: -349.825685 where: bonds (distance) C4'-P energy: -76.342 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -85.693 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -85.327 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1031.643401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.643401 (E_RNA) where: Base-Base interactions energy: -575.882 where: short stacking energy: -257.482 Base-Backbone interact. energy: -0.259 local terms energy: -320.502853 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -884.855528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.855528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.255528 (E_RNA) where: Base-Base interactions energy: -476.925 where: short stacking energy: -222.507 Base-Backbone interact. energy: 1.749 local terms energy: -271.079957 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -839.467212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.867212 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -201.630 Base-Backbone interact. energy: -1.948 local terms energy: -270.663866 where: bonds (distance) C4'-P energy: -74.877 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1598.054196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.054196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.054196 (E_RNA) where: Base-Base interactions energy: -969.713 where: short stacking energy: -421.606 Base-Backbone interact. energy: -2.522 local terms energy: -454.819880 where: bonds (distance) C4'-P energy: -89.122 bonds (distance) P-C4' energy: -88.451 flat angles C4'-P-C4' energy: -85.680 flat angles P-C4'-P energy: -68.143 tors. eta vs tors. theta energy: -123.425 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1536.113167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.113167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.513167 (E_RNA) where: Base-Base interactions energy: -911.203 where: short stacking energy: -408.284 Base-Backbone interact. energy: 1.590 local terms energy: -460.899508 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -80.787 flat angles C4'-P-C4' energy: -103.549 flat angles P-C4'-P energy: -67.406 tors. eta vs tors. theta energy: -120.823 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1448.265452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.265452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.265452 (E_RNA) where: Base-Base interactions energy: -862.342 where: short stacking energy: -390.002 Base-Backbone interact. energy: -1.661 local terms energy: -422.262243 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -83.177 flat angles C4'-P-C4' energy: -91.659 flat angles P-C4'-P energy: -60.083 tors. eta vs tors. theta energy: -109.703 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1464.602325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.602325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.202325 (E_RNA) where: Base-Base interactions energy: -846.265 where: short stacking energy: -376.131 Base-Backbone interact. energy: -2.107 local terms energy: -421.830005 where: bonds (distance) C4'-P energy: -71.805 bonds (distance) P-C4' energy: -82.985 flat angles C4'-P-C4' energy: -91.449 flat angles P-C4'-P energy: -61.716 tors. eta vs tors. theta energy: -113.876 Dist. restrs. and SS energy: -194.400 (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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1346.878250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.878250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.878250 (E_RNA) where: Base-Base interactions energy: -806.854 where: short stacking energy: -367.299 Base-Backbone interact. energy: -2.584 local terms energy: -402.440048 where: bonds (distance) C4'-P energy: -75.874 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -89.923 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -98.177 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1197.881768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.881768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.881768 (E_RNA) where: Base-Base interactions energy: -660.069 where: short stacking energy: -325.826 Base-Backbone interact. energy: -0.862 local terms energy: -374.951126 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -82.799 flat angles C4'-P-C4' energy: -95.261 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1145.243417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.243417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.643417 (E_RNA) where: Base-Base interactions energy: -645.554 where: short stacking energy: -303.896 Base-Backbone interact. energy: -1.048 local terms energy: -378.041374 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -87.978 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1013.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.904531 (E_RNA) where: Base-Base interactions energy: -537.470 where: short stacking energy: -264.814 Base-Backbone interact. energy: -1.330 local terms energy: -350.104805 where: bonds (distance) C4'-P energy: -81.970 bonds (distance) P-C4' energy: -71.387 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -983.087170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.087170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.687170 (E_RNA) where: Base-Base interactions energy: -554.827 where: short stacking energy: -249.338 Base-Backbone interact. energy: -2.130 local terms energy: -285.730426 where: bonds (distance) C4'-P energy: -62.957 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -857.673813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.673813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.473813 (E_RNA) where: Base-Base interactions energy: -456.600 where: short stacking energy: -206.903 Base-Backbone interact. energy: -2.419 local terms energy: -274.454923 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -72.156 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1579.613529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.613529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.013529 (E_RNA) where: Base-Base interactions energy: -962.971 where: short stacking energy: -427.108 Base-Backbone interact. energy: -2.194 local terms energy: -439.848693 where: bonds (distance) C4'-P energy: -89.995 bonds (distance) P-C4' energy: -77.225 flat angles C4'-P-C4' energy: -98.094 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -120.310 Dist. restrs. and SS energy: -174.600 (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: 78 Temperature: 0.950000 Total energy: -1527.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.105811 (E_RNA) where: Base-Base interactions energy: -914.740 where: short stacking energy: -412.853 Base-Backbone interact. energy: -3.196 local terms energy: -437.169082 where: bonds (distance) C4'-P energy: -79.032 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -96.010 flat angles P-C4'-P energy: -59.822 tors. eta vs tors. theta energy: -122.364 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1436.164514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.164514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.764514 (E_RNA) where: Base-Base interactions energy: -851.418 where: short stacking energy: -389.893 Base-Backbone interact. energy: -2.177 local terms energy: -424.170315 where: bonds (distance) C4'-P energy: -87.677 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -60.515 tors. eta vs tors. theta energy: -114.310 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1454.527629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.927629 (E_RNA) where: Base-Base interactions energy: -846.810 where: short stacking energy: -370.992 Base-Backbone interact. energy: -0.061 local terms energy: -415.056295 where: bonds (distance) C4'-P energy: -88.321 bonds (distance) P-C4' energy: -85.384 flat angles C4'-P-C4' energy: -83.352 flat angles P-C4'-P energy: -52.991 tors. eta vs tors. theta energy: -105.008 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1376.047267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.047267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.847267 (E_RNA) where: Base-Base interactions energy: -813.860 where: short stacking energy: -384.441 Base-Backbone interact. energy: -2.147 local terms energy: -426.841061 where: bonds (distance) C4'-P energy: -88.240 bonds (distance) P-C4' energy: -77.808 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -59.444 tors. eta vs tors. theta energy: -107.495 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1239.513877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.513877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.713877 (E_RNA) where: Base-Base interactions energy: -680.347 where: short stacking energy: -351.715 Base-Backbone interact. energy: 2.011 local terms energy: -397.378657 where: bonds (distance) C4'-P energy: -73.036 bonds (distance) P-C4' energy: -85.457 flat angles C4'-P-C4' energy: -89.181 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -94.827 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1073.904845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.904845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.904845 (E_RNA) where: Base-Base interactions energy: -596.609 where: short stacking energy: -287.986 Base-Backbone interact. energy: 0.165 local terms energy: -342.461189 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -83.225 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1096.398996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.398996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.598996 (E_RNA) where: Base-Base interactions energy: -612.892 where: short stacking energy: -272.028 Base-Backbone interact. energy: -1.522 local terms energy: -363.185336 where: bonds (distance) C4'-P energy: -82.627 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -73.266 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -977.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.831436 (E_RNA) where: Base-Base interactions energy: -537.939 where: short stacking energy: -232.759 Base-Backbone interact. energy: -1.466 local terms energy: -295.425797 where: bonds (distance) C4'-P energy: -62.725 bonds (distance) P-C4' energy: -71.190 flat angles C4'-P-C4' energy: -65.887 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -877.475053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.475053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.075053 (E_RNA) where: Base-Base interactions energy: -460.323 where: short stacking energy: -214.098 Base-Backbone interact. energy: -0.765 local terms energy: -293.987564 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1599.099923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.099923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.299923 (E_RNA) where: Base-Base interactions energy: -969.207 where: short stacking energy: -426.736 Base-Backbone interact. energy: -1.065 local terms energy: -456.027765 where: bonds (distance) C4'-P energy: -83.756 bonds (distance) P-C4' energy: -86.775 flat angles C4'-P-C4' energy: -94.654 flat angles P-C4'-P energy: -60.081 tors. eta vs tors. theta energy: -130.762 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1517.257959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.257959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.657959 (E_RNA) where: Base-Base interactions energy: -907.445 where: short stacking energy: -420.814 Base-Backbone interact. energy: 2.134 local terms energy: -437.346782 where: bonds (distance) C4'-P energy: -89.722 bonds (distance) P-C4' energy: -85.936 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -64.582 tors. eta vs tors. theta energy: -103.894 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1431.564374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.364374 (E_RNA) where: Base-Base interactions energy: -835.111 where: short stacking energy: -357.389 Base-Backbone interact. energy: -1.638 local terms energy: -434.614941 where: bonds (distance) C4'-P energy: -81.069 bonds (distance) P-C4' energy: -78.987 flat angles C4'-P-C4' energy: -96.559 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -121.132 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1466.034087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.034087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.834087 (E_RNA) where: Base-Base interactions energy: -856.557 where: short stacking energy: -399.588 Base-Backbone interact. energy: -0.932 local terms energy: -412.345866 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -76.321 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -62.086 tors. eta vs tors. theta energy: -121.661 Dist. restrs. and SS energy: -196.200 (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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1367.388200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.388200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.788200 (E_RNA) where: Base-Base interactions energy: -839.454 where: short stacking energy: -355.032 Base-Backbone interact. energy: 0.018 local terms energy: -389.352202 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -102.439 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1218.379763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.379763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.379763 (E_RNA) where: Base-Base interactions energy: -674.076 where: short stacking energy: -328.741 Base-Backbone interact. energy: -1.275 local terms energy: -381.028265 where: bonds (distance) C4'-P energy: -83.573 bonds (distance) P-C4' energy: -78.263 flat angles C4'-P-C4' energy: -78.526 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -86.341 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1083.593192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.593192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.793192 (E_RNA) where: Base-Base interactions energy: -604.650 where: short stacking energy: -286.711 Base-Backbone interact. energy: -0.180 local terms energy: -341.962916 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -74.514 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -53.512 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: -136.800 (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: 79 Temperature: 1.250000 Total energy: -1023.298617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.298617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.098617 (E_RNA) where: Base-Base interactions energy: -573.780 where: short stacking energy: -263.562 Base-Backbone interact. energy: -1.825 local terms energy: -332.493546 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -84.898 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -959.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.024464 (E_RNA) where: Base-Base interactions energy: -499.362 where: short stacking energy: -243.288 Base-Backbone interact. energy: -2.065 local terms energy: -312.597660 where: bonds (distance) C4'-P energy: -73.788 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -72.951 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: -145.800 (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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -869.476528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.476528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.676528 (E_RNA) where: Base-Base interactions energy: -465.183 where: short stacking energy: -217.448 Base-Backbone interact. energy: 5.599 local terms energy: -291.092699 where: bonds (distance) C4'-P energy: -64.641 bonds (distance) P-C4' energy: -76.816 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: -118.800 (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: 80 Temperature: 0.900000 Total energy: -1602.881773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.881773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.481773 (E_RNA) where: Base-Base interactions energy: -950.862 where: short stacking energy: -419.516 Base-Backbone interact. energy: -2.504 local terms energy: -473.115565 where: bonds (distance) C4'-P energy: -84.007 bonds (distance) P-C4' energy: -92.221 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -73.153 tors. eta vs tors. theta energy: -125.348 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1509.783578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.783578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.783578 (E_RNA) where: Base-Base interactions energy: -909.510 where: short stacking energy: -428.874 Base-Backbone interact. energy: 0.585 local terms energy: -429.858569 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -90.277 flat angles C4'-P-C4' energy: -94.342 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -121.124 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1468.201181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.201181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.401181 (E_RNA) where: Base-Base interactions energy: -860.183 where: short stacking energy: -396.060 Base-Backbone interact. energy: 0.300 local terms energy: -408.518608 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -91.024 flat angles C4'-P-C4' energy: -92.459 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -107.571 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1404.860678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.860678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.260678 (E_RNA) where: Base-Base interactions energy: -825.375 where: short stacking energy: -390.772 Base-Backbone interact. energy: 0.065 local terms energy: -422.950863 where: bonds (distance) C4'-P energy: -82.757 bonds (distance) P-C4' energy: -81.855 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -58.312 tors. eta vs tors. theta energy: -112.591 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1337.667574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.667574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.267574 (E_RNA) where: Base-Base interactions energy: -818.917 where: short stacking energy: -380.017 Base-Backbone interact. energy: -2.710 local terms energy: -384.640877 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -109.139 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1208.179167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.179167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.379167 (E_RNA) where: Base-Base interactions energy: -672.610 where: short stacking energy: -334.882 Base-Backbone interact. energy: -0.837 local terms energy: -370.932135 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -74.179 flat angles P-C4'-P energy: -62.206 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1098.136144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.136144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.736144 (E_RNA) where: Base-Base interactions energy: -620.877 where: short stacking energy: -294.056 Base-Backbone interact. energy: -0.487 local terms energy: -345.372251 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -84.849 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1110.152604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.152604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.752604 (E_RNA) where: Base-Base interactions energy: -624.572 where: short stacking energy: -273.605 Base-Backbone interact. energy: -0.201 local terms energy: -362.979397 where: bonds (distance) C4'-P energy: -83.285 bonds (distance) P-C4' energy: -76.735 flat angles C4'-P-C4' energy: -82.801 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -981.552779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.552779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.152779 (E_RNA) where: Base-Base interactions energy: -523.076 where: short stacking energy: -244.273 Base-Backbone interact. energy: -0.530 local terms energy: -308.547251 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -85.308 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -843.168160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.168160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.568160 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.129 local terms energy: -272.103126 where: bonds (distance) C4'-P energy: -62.781 bonds (distance) P-C4' energy: -86.525 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1631.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.680528 (E_RNA) where: Base-Base interactions energy: -992.553 where: short stacking energy: -436.124 Base-Backbone interact. energy: -2.815 local terms energy: -454.312929 where: bonds (distance) C4'-P energy: -80.745 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -98.992 flat angles P-C4'-P energy: -60.573 tors. eta vs tors. theta energy: -128.162 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1519.616044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.616044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.616044 (E_RNA) where: Base-Base interactions energy: -908.373 where: short stacking energy: -421.158 Base-Backbone interact. energy: -2.603 local terms energy: -437.640696 where: bonds (distance) C4'-P energy: -78.437 bonds (distance) P-C4' energy: -88.709 flat angles C4'-P-C4' energy: -93.944 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -122.061 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1488.571777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.571777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.771777 (E_RNA) where: Base-Base interactions energy: -860.609 where: short stacking energy: -381.088 Base-Backbone interact. energy: -0.432 local terms energy: -436.731207 where: bonds (distance) C4'-P energy: -83.397 bonds (distance) P-C4' energy: -89.262 flat angles C4'-P-C4' energy: -97.104 flat angles P-C4'-P energy: -60.403 tors. eta vs tors. theta energy: -106.565 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1375.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.383156 (E_RNA) where: Base-Base interactions energy: -834.086 where: short stacking energy: -356.822 Base-Backbone interact. energy: -1.745 local terms energy: -399.551482 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -79.174 flat angles C4'-P-C4' energy: -77.372 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1347.783361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.783361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.783361 (E_RNA) where: Base-Base interactions energy: -784.105 where: short stacking energy: -352.077 Base-Backbone interact. energy: -5.100 local terms energy: -405.578437 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -84.489 flat angles C4'-P-C4' energy: -90.849 flat angles P-C4'-P energy: -59.218 tors. eta vs tors. theta energy: -101.336 Dist. restrs. and SS energy: -153.000 (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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1190.538782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.538782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.738782 (E_RNA) where: Base-Base interactions energy: -638.600 where: short stacking energy: -315.869 Base-Backbone interact. energy: -1.882 local terms energy: -386.256638 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -79.195 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -57.460 tors. eta vs tors. theta energy: -91.807 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1149.373870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.373870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.173870 (E_RNA) where: Base-Base interactions energy: -637.245 where: short stacking energy: -298.069 Base-Backbone interact. energy: -0.394 local terms energy: -369.535222 where: bonds (distance) C4'-P energy: -71.075 bonds (distance) P-C4' energy: -80.473 flat angles C4'-P-C4' energy: -77.584 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1058.771180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.171180 (E_RNA) where: Base-Base interactions energy: -571.578 where: short stacking energy: -266.739 Base-Backbone interact. energy: 3.130 local terms energy: -333.722606 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1008.329328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.329328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.529328 (E_RNA) where: Base-Base interactions energy: -554.585 where: short stacking energy: -240.105 Base-Backbone interact. energy: 2.356 local terms energy: -337.300138 where: bonds (distance) C4'-P energy: -86.405 bonds (distance) P-C4' energy: -74.722 flat angles C4'-P-C4' energy: -83.767 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -890.450550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.450550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.850550 (E_RNA) where: Base-Base interactions energy: -477.222 where: short stacking energy: -211.014 Base-Backbone interact. energy: -1.121 local terms energy: -282.507992 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1652.389454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.389454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.389454 (E_RNA) where: Base-Base interactions energy: -988.079 where: short stacking energy: -451.272 Base-Backbone interact. energy: -1.063 local terms energy: -474.247315 where: bonds (distance) C4'-P energy: -83.421 bonds (distance) P-C4' energy: -87.162 flat angles C4'-P-C4' energy: -96.452 flat angles P-C4'-P energy: -68.539 tors. eta vs tors. theta energy: -138.673 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1512.181836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.181836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.381836 (E_RNA) where: Base-Base interactions energy: -905.831 where: short stacking energy: -393.690 Base-Backbone interact. energy: -0.846 local terms energy: -432.704312 where: bonds (distance) C4'-P energy: -84.616 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -96.027 flat angles P-C4'-P energy: -56.289 tors. eta vs tors. theta energy: -115.224 Dist. restrs. and SS energy: -172.800 (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: 82 Temperature: 1.000000 Total energy: -1513.233594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.233594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.833594 (E_RNA) where: Base-Base interactions energy: -892.221 where: short stacking energy: -388.777 Base-Backbone interact. energy: -0.715 local terms energy: -425.897546 where: bonds (distance) C4'-P energy: -85.280 bonds (distance) P-C4' energy: -79.682 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -114.112 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1389.313862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.313862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.313862 (E_RNA) where: Base-Base interactions energy: -832.584 where: short stacking energy: -374.598 Base-Backbone interact. energy: -2.092 local terms energy: -410.637325 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -98.174 flat angles P-C4'-P energy: -60.390 tors. eta vs tors. theta energy: -111.547 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1374.531678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.531678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.531678 (E_RNA) where: Base-Base interactions energy: -831.707 where: short stacking energy: -364.450 Base-Backbone interact. energy: -0.744 local terms energy: -380.080726 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -77.991 flat angles C4'-P-C4' energy: -87.529 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -102.268 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1212.606033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.606033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.606033 (E_RNA) where: Base-Base interactions energy: -677.611 where: short stacking energy: -341.391 Base-Backbone interact. energy: -1.038 local terms energy: -371.957449 where: bonds (distance) C4'-P energy: -80.307 bonds (distance) P-C4' energy: -83.497 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -48.299 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1100.144248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.144248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.344248 (E_RNA) where: Base-Base interactions energy: -622.018 where: short stacking energy: -289.296 Base-Backbone interact. energy: -3.153 local terms energy: -338.174054 where: bonds (distance) C4'-P energy: -61.507 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -81.148 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1046.601408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.601408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.801408 (E_RNA) where: Base-Base interactions energy: -571.730 where: short stacking energy: -282.873 Base-Backbone interact. energy: 1.087 local terms energy: -312.157603 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -69.798 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -955.037903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.037903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.837903 (E_RNA) where: Base-Base interactions energy: -504.299 where: short stacking energy: -231.019 Base-Backbone interact. energy: 2.075 local terms energy: -319.613462 where: bonds (distance) C4'-P energy: -71.343 bonds (distance) P-C4' energy: -82.174 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -962.259737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.259737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.459737 (E_RNA) where: Base-Base interactions energy: -531.329 where: short stacking energy: -243.419 Base-Backbone interact. energy: -1.279 local terms energy: -310.851561 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -87.961 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: -118.800 (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: 83 Temperature: 0.900000 Total energy: -1615.821095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.821095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.221095 (E_RNA) where: Base-Base interactions energy: -966.300 where: short stacking energy: -445.584 Base-Backbone interact. energy: -0.604 local terms energy: -465.317481 where: bonds (distance) C4'-P energy: -87.788 bonds (distance) P-C4' energy: -81.400 flat angles C4'-P-C4' energy: -101.823 flat angles P-C4'-P energy: -70.794 tors. eta vs tors. theta energy: -123.512 Dist. restrs. and SS energy: -183.600 (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: 83 Temperature: 0.950000 Total energy: -1534.103487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.103487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.103487 (E_RNA) where: Base-Base interactions energy: -921.302 where: short stacking energy: -419.540 Base-Backbone interact. energy: 3.103 local terms energy: -444.905248 where: bonds (distance) C4'-P energy: -78.016 bonds (distance) P-C4' energy: -81.321 flat angles C4'-P-C4' energy: -101.136 flat angles P-C4'-P energy: -67.952 tors. eta vs tors. theta energy: -116.480 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1506.451779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.451779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.051779 (E_RNA) where: Base-Base interactions energy: -903.408 where: short stacking energy: -394.595 Base-Backbone interact. energy: 0.887 local terms energy: -409.531571 where: bonds (distance) C4'-P energy: -71.329 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -91.382 flat angles P-C4'-P energy: -59.789 tors. eta vs tors. theta energy: -118.251 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1388.799435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.799435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.199435 (E_RNA) where: Base-Base interactions energy: -843.428 where: short stacking energy: -368.760 Base-Backbone interact. energy: -0.842 local terms energy: -405.929402 where: bonds (distance) C4'-P energy: -78.244 bonds (distance) P-C4' energy: -76.669 flat angles C4'-P-C4' energy: -88.770 flat angles P-C4'-P energy: -61.260 tors. eta vs tors. theta energy: -100.987 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1335.484837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.484837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.084837 (E_RNA) where: Base-Base interactions energy: -787.209 where: short stacking energy: -354.693 Base-Backbone interact. energy: -1.005 local terms energy: -397.870009 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -83.320 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -94.842 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1147.307581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.307581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.707581 (E_RNA) where: Base-Base interactions energy: -663.329 where: short stacking energy: -308.336 Base-Backbone interact. energy: 1.090 local terms energy: -346.468608 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -75.479 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -71.992 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1151.761238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.761238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.961238 (E_RNA) where: Base-Base interactions energy: -604.318 where: short stacking energy: -287.810 Base-Backbone interact. energy: 1.418 local terms energy: -385.061503 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -89.739 flat angles P-C4'-P energy: -65.848 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1023.705926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.705926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.305926 (E_RNA) where: Base-Base interactions energy: -535.030 where: short stacking energy: -248.624 Base-Backbone interact. energy: -0.214 local terms energy: -330.062477 where: bonds (distance) C4'-P energy: -80.385 bonds (distance) P-C4' energy: -75.595 flat angles C4'-P-C4' energy: -86.123 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -954.986335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.986335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.986335 (E_RNA) where: Base-Base interactions energy: -507.980 where: short stacking energy: -246.032 Base-Backbone interact. energy: 0.447 local terms energy: -321.453493 where: bonds (distance) C4'-P energy: -73.048 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -970.875761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.875761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.075761 (E_RNA) where: Base-Base interactions energy: -562.467 where: short stacking energy: -255.408 Base-Backbone interact. energy: 1.044 local terms energy: -299.652665 where: bonds (distance) C4'-P energy: -74.731 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: -109.800 (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: 84 Temperature: 0.900000 Total energy: -1613.959342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.959342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.559342 (E_RNA) where: Base-Base interactions energy: -946.479 where: short stacking energy: -434.881 Base-Backbone interact. energy: -3.829 local terms energy: -478.250790 where: bonds (distance) C4'-P energy: -81.286 bonds (distance) P-C4' energy: -90.064 flat angles C4'-P-C4' energy: -101.849 flat angles P-C4'-P energy: -71.145 tors. eta vs tors. theta energy: -133.908 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1514.687267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.687267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.687267 (E_RNA) where: Base-Base interactions energy: -883.152 where: short stacking energy: -416.710 Base-Backbone interact. energy: -2.565 local terms energy: -457.969881 where: bonds (distance) C4'-P energy: -94.082 bonds (distance) P-C4' energy: -88.503 flat angles C4'-P-C4' energy: -93.290 flat angles P-C4'-P energy: -62.959 tors. eta vs tors. theta energy: -119.136 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1468.196797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.196797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.996797 (E_RNA) where: Base-Base interactions energy: -831.069 where: short stacking energy: -381.601 Base-Backbone interact. energy: -0.975 local terms energy: -439.952683 where: bonds (distance) C4'-P energy: -87.369 bonds (distance) P-C4' energy: -84.126 flat angles C4'-P-C4' energy: -100.010 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -111.813 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1432.639469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.639469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.439469 (E_RNA) where: Base-Base interactions energy: -881.159 where: short stacking energy: -380.696 Base-Backbone interact. energy: -1.519 local terms energy: -407.761473 where: bonds (distance) C4'-P energy: -77.576 bonds (distance) P-C4' energy: -86.040 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -106.513 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1293.517520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.517520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.717520 (E_RNA) where: Base-Base interactions energy: -759.002 where: short stacking energy: -339.942 Base-Backbone interact. energy: 3.020 local terms energy: -373.735362 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -70.671 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -97.068 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1194.322045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.322045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.922045 (E_RNA) where: Base-Base interactions energy: -680.426 where: short stacking energy: -316.121 Base-Backbone interact. energy: 0.570 local terms energy: -365.065750 where: bonds (distance) C4'-P energy: -78.199 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -82.380 Dist. restrs. and SS energy: -149.400 (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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1156.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.951253 (E_RNA) where: Base-Base interactions energy: -633.238 where: short stacking energy: -309.722 Base-Backbone interact. energy: 0.828 local terms energy: -362.541054 where: bonds (distance) C4'-P energy: -74.074 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1007.959141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.959141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.159141 (E_RNA) where: Base-Base interactions energy: -510.875 where: short stacking energy: -239.807 Base-Backbone interact. energy: -0.872 local terms energy: -332.412712 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -79.819 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -942.069094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.069094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.469094 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -229.012 Base-Backbone interact. energy: -0.979 local terms energy: -322.876305 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -871.698443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.698443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.898443 (E_RNA) where: Base-Base interactions energy: -475.191 where: short stacking energy: -210.706 Base-Backbone interact. energy: -0.812 local terms energy: -285.896000 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -80.530 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -109.800 (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: 85 Temperature: 0.900000 Total energy: -1621.851428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.851428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.451428 (E_RNA) where: Base-Base interactions energy: -973.253 where: short stacking energy: -439.876 Base-Backbone interact. energy: 0.911 local terms energy: -464.108771 where: bonds (distance) C4'-P energy: -76.285 bonds (distance) P-C4' energy: -93.859 flat angles C4'-P-C4' energy: -100.213 flat angles P-C4'-P energy: -65.222 tors. eta vs tors. theta energy: -128.529 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1506.050772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.050772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.450772 (E_RNA) where: Base-Base interactions energy: -889.799 where: short stacking energy: -425.866 Base-Backbone interact. energy: 0.881 local terms energy: -451.533158 where: bonds (distance) C4'-P energy: -81.068 bonds (distance) P-C4' energy: -78.744 flat angles C4'-P-C4' energy: -103.510 flat angles P-C4'-P energy: -67.937 tors. eta vs tors. theta energy: -120.274 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1458.844379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.844379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.044379 (E_RNA) where: Base-Base interactions energy: -864.380 where: short stacking energy: -383.745 Base-Backbone interact. energy: -0.061 local terms energy: -394.603266 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -88.713 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -108.164 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1420.356572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.356572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.156572 (E_RNA) where: Base-Base interactions energy: -849.388 where: short stacking energy: -372.161 Base-Backbone interact. energy: -2.961 local terms energy: -425.807606 where: bonds (distance) C4'-P energy: -84.883 bonds (distance) P-C4' energy: -84.767 flat angles C4'-P-C4' energy: -84.559 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -113.564 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1273.495574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.495574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.095574 (E_RNA) where: Base-Base interactions energy: -741.374 where: short stacking energy: -338.489 Base-Backbone interact. energy: 1.058 local terms energy: -374.779652 where: bonds (distance) C4'-P energy: -77.993 bonds (distance) P-C4' energy: -74.919 flat angles C4'-P-C4' energy: -86.184 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1197.642752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.642752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.842752 (E_RNA) where: Base-Base interactions energy: -700.567 where: short stacking energy: -332.408 Base-Backbone interact. energy: 3.250 local terms energy: -354.525274 where: bonds (distance) C4'-P energy: -74.190 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -85.702 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1187.381451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.381451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.781451 (E_RNA) where: Base-Base interactions energy: -640.906 where: short stacking energy: -310.632 Base-Backbone interact. energy: 0.650 local terms energy: -390.525535 where: bonds (distance) C4'-P energy: -83.326 bonds (distance) P-C4' energy: -79.809 flat angles C4'-P-C4' energy: -80.585 flat angles P-C4'-P energy: -61.574 tors. eta vs tors. theta energy: -85.231 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1026.317871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.317871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.117871 (E_RNA) where: Base-Base interactions energy: -556.724 where: short stacking energy: -272.119 Base-Backbone interact. energy: -1.211 local terms energy: -308.182626 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -71.524 flat angles C4'-P-C4' energy: -74.100 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -972.245233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.245233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.845233 (E_RNA) where: Base-Base interactions energy: -520.246 where: short stacking energy: -252.135 Base-Backbone interact. energy: -2.391 local terms energy: -318.208035 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -854.824097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.824097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.824097 (E_RNA) where: Base-Base interactions energy: -456.027 where: short stacking energy: -193.009 Base-Backbone interact. energy: -0.886 local terms energy: -289.911051 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -84.731 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1639.758563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.758563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.958563 (E_RNA) where: Base-Base interactions energy: -985.357 where: short stacking energy: -439.550 Base-Backbone interact. energy: -4.372 local terms energy: -468.229401 where: bonds (distance) C4'-P energy: -81.134 bonds (distance) P-C4' energy: -95.244 flat angles C4'-P-C4' energy: -100.338 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -131.530 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1487.231063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.231063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.631063 (E_RNA) where: Base-Base interactions energy: -883.277 where: short stacking energy: -428.689 Base-Backbone interact. energy: 1.421 local terms energy: -439.774535 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -86.089 flat angles C4'-P-C4' energy: -90.639 flat angles P-C4'-P energy: -62.725 tors. eta vs tors. theta energy: -118.459 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1492.525625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.525625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.925625 (E_RNA) where: Base-Base interactions energy: -862.038 where: short stacking energy: -396.742 Base-Backbone interact. energy: -0.785 local terms energy: -437.102283 where: bonds (distance) C4'-P energy: -82.322 bonds (distance) P-C4' energy: -90.172 flat angles C4'-P-C4' energy: -88.361 flat angles P-C4'-P energy: -64.146 tors. eta vs tors. theta energy: -112.101 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1443.518133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.518133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.118133 (E_RNA) where: Base-Base interactions energy: -868.340 where: short stacking energy: -384.818 Base-Backbone interact. energy: 0.558 local terms energy: -435.336309 where: bonds (distance) C4'-P energy: -80.629 bonds (distance) P-C4' energy: -87.947 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -114.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1321.628266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.628266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.628266 (E_RNA) where: Base-Base interactions energy: -779.523 where: short stacking energy: -362.447 Base-Backbone interact. energy: -2.564 local terms energy: -386.541435 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -71.972 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -106.972 Dist. restrs. and SS energy: -153.000 (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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1246.898354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.898354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.098354 (E_RNA) where: Base-Base interactions energy: -729.425 where: short stacking energy: -342.765 Base-Backbone interact. energy: -1.514 local terms energy: -370.159972 where: bonds (distance) C4'-P energy: -70.834 bonds (distance) P-C4' energy: -87.232 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -88.073 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1175.486044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.486044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.486044 (E_RNA) where: Base-Base interactions energy: -634.987 where: short stacking energy: -310.628 Base-Backbone interact. energy: -1.856 local terms energy: -376.643343 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -81.984 flat angles C4'-P-C4' energy: -78.483 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -97.816 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1048.903152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.703152 (E_RNA) where: Base-Base interactions energy: -549.623 where: short stacking energy: -270.456 Base-Backbone interact. energy: 0.620 local terms energy: -339.700563 where: bonds (distance) C4'-P energy: -81.870 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -924.797841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.797841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.997841 (E_RNA) where: Base-Base interactions energy: -501.659 where: short stacking energy: -246.984 Base-Backbone interact. energy: 3.507 local terms energy: -298.845839 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -72.936 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -766.593263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.593263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.393263 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -188.232 Base-Backbone interact. energy: 1.557 local terms energy: -263.430605 where: bonds (distance) C4'-P energy: -71.921 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1630.593267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.593267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.393267 (E_RNA) where: Base-Base interactions energy: -975.904 where: short stacking energy: -442.798 Base-Backbone interact. energy: -0.954 local terms energy: -466.535655 where: bonds (distance) C4'-P energy: -76.967 bonds (distance) P-C4' energy: -92.406 flat angles C4'-P-C4' energy: -95.221 flat angles P-C4'-P energy: -71.715 tors. eta vs tors. theta energy: -130.227 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1512.754037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.754037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.754037 (E_RNA) where: Base-Base interactions energy: -894.959 where: short stacking energy: -418.674 Base-Backbone interact. energy: -0.063 local terms energy: -446.732235 where: bonds (distance) C4'-P energy: -87.680 bonds (distance) P-C4' energy: -80.443 flat angles C4'-P-C4' energy: -98.677 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1500.302412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.302412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.302412 (E_RNA) where: Base-Base interactions energy: -889.358 where: short stacking energy: -398.725 Base-Backbone interact. energy: -0.637 local terms energy: -412.308146 where: bonds (distance) C4'-P energy: -79.069 bonds (distance) P-C4' energy: -76.801 flat angles C4'-P-C4' energy: -78.408 flat angles P-C4'-P energy: -63.919 tors. eta vs tors. theta energy: -114.111 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1425.077201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.077201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.877201 (E_RNA) where: Base-Base interactions energy: -866.050 where: short stacking energy: -384.823 Base-Backbone interact. energy: -3.026 local terms energy: -413.801177 where: bonds (distance) C4'-P energy: -77.331 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -98.468 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -114.886 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1340.234688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.234688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.634688 (E_RNA) where: Base-Base interactions energy: -768.253 where: short stacking energy: -350.310 Base-Backbone interact. energy: 0.015 local terms energy: -406.396189 where: bonds (distance) C4'-P energy: -71.864 bonds (distance) P-C4' energy: -85.532 flat angles C4'-P-C4' energy: -89.149 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -106.817 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1210.606053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.606053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.406053 (E_RNA) where: Base-Base interactions energy: -661.145 where: short stacking energy: -311.304 Base-Backbone interact. energy: 2.040 local terms energy: -400.300858 where: bonds (distance) C4'-P energy: -77.369 bonds (distance) P-C4' energy: -84.720 flat angles C4'-P-C4' energy: -86.495 flat angles P-C4'-P energy: -58.356 tors. eta vs tors. theta energy: -93.361 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1189.348367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.348367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.148367 (E_RNA) where: Base-Base interactions energy: -666.653 where: short stacking energy: -329.955 Base-Backbone interact. energy: -2.197 local terms energy: -360.298501 where: bonds (distance) C4'-P energy: -74.744 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1066.524647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.524647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.324647 (E_RNA) where: Base-Base interactions energy: -566.554 where: short stacking energy: -270.436 Base-Backbone interact. energy: -1.111 local terms energy: -338.659699 where: bonds (distance) C4'-P energy: -77.936 bonds (distance) P-C4' energy: -74.495 flat angles C4'-P-C4' energy: -65.962 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -953.767162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.767162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.967162 (E_RNA) where: Base-Base interactions energy: -526.799 where: short stacking energy: -232.027 Base-Backbone interact. energy: -2.331 local terms energy: -296.836848 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -74.832 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -852.351752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.351752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.751752 (E_RNA) where: Base-Base interactions energy: -466.199 where: short stacking energy: -226.102 Base-Backbone interact. energy: -0.365 local terms energy: -274.188028 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -83.707 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1639.670923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.670923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.270923 (E_RNA) where: Base-Base interactions energy: -974.535 where: short stacking energy: -463.462 Base-Backbone interact. energy: -1.111 local terms energy: -478.624719 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -84.382 flat angles C4'-P-C4' energy: -95.636 flat angles P-C4'-P energy: -73.615 tors. eta vs tors. theta energy: -138.035 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1523.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.436036 (E_RNA) where: Base-Base interactions energy: -909.067 where: short stacking energy: -409.374 Base-Backbone interact. energy: -0.961 local terms energy: -442.407885 where: bonds (distance) C4'-P energy: -85.687 bonds (distance) P-C4' energy: -86.201 flat angles C4'-P-C4' energy: -94.043 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -115.139 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1503.749724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.749724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.349724 (E_RNA) where: Base-Base interactions energy: -867.164 where: short stacking energy: -392.370 Base-Backbone interact. energy: 1.265 local terms energy: -443.451601 where: bonds (distance) C4'-P energy: -80.244 bonds (distance) P-C4' energy: -89.718 flat angles C4'-P-C4' energy: -90.329 flat angles P-C4'-P energy: -70.799 tors. eta vs tors. theta energy: -112.361 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1448.878211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.878211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.278211 (E_RNA) where: Base-Base interactions energy: -896.580 where: short stacking energy: -402.665 Base-Backbone interact. energy: -0.398 local terms energy: -413.300919 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -85.182 flat angles C4'-P-C4' energy: -83.288 flat angles P-C4'-P energy: -58.668 tors. eta vs tors. theta energy: -117.409 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1299.758033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.758033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.958033 (E_RNA) where: Base-Base interactions energy: -742.678 where: short stacking energy: -338.694 Base-Backbone interact. energy: -2.100 local terms energy: -400.179840 where: bonds (distance) C4'-P energy: -77.193 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -84.294 flat angles P-C4'-P energy: -61.331 tors. eta vs tors. theta energy: -98.701 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1189.533963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.733963 (E_RNA) where: Base-Base interactions energy: -687.313 where: short stacking energy: -314.172 Base-Backbone interact. energy: -3.890 local terms energy: -352.530297 where: bonds (distance) C4'-P energy: -70.966 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1164.180135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.180135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.980135 (E_RNA) where: Base-Base interactions energy: -639.643 where: short stacking energy: -313.314 Base-Backbone interact. energy: -0.915 local terms energy: -363.422979 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -86.589 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -87.420 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1055.369963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.369963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.769963 (E_RNA) where: Base-Base interactions energy: -569.593 where: short stacking energy: -286.291 Base-Backbone interact. energy: 0.506 local terms energy: -329.683610 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -84.296 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -916.961004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.961004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.161004 (E_RNA) where: Base-Base interactions energy: -508.034 where: short stacking energy: -232.337 Base-Backbone interact. energy: -0.674 local terms energy: -280.452441 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -65.389 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -875.260670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.260670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.260670 (E_RNA) where: Base-Base interactions energy: -467.512 where: short stacking energy: -204.737 Base-Backbone interact. energy: 0.466 local terms energy: -291.215503 where: bonds (distance) C4'-P energy: -74.074 bonds (distance) P-C4' energy: -73.735 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1622.611651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.611651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.411651 (E_RNA) where: Base-Base interactions energy: -970.837 where: short stacking energy: -428.531 Base-Backbone interact. energy: -0.325 local terms energy: -464.248982 where: bonds (distance) C4'-P energy: -86.547 bonds (distance) P-C4' energy: -81.049 flat angles C4'-P-C4' energy: -92.777 flat angles P-C4'-P energy: -73.282 tors. eta vs tors. theta energy: -130.594 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1511.315418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.315418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.115418 (E_RNA) where: Base-Base interactions energy: -893.712 where: short stacking energy: -424.833 Base-Backbone interact. energy: -2.374 local terms energy: -419.029455 where: bonds (distance) C4'-P energy: -80.690 bonds (distance) P-C4' energy: -76.198 flat angles C4'-P-C4' energy: -91.894 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -115.930 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1461.305437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.305437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.105437 (E_RNA) where: Base-Base interactions energy: -878.754 where: short stacking energy: -406.935 Base-Backbone interact. energy: 0.052 local terms energy: -413.402839 where: bonds (distance) C4'-P energy: -72.194 bonds (distance) P-C4' energy: -81.115 flat angles C4'-P-C4' energy: -91.799 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -111.273 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1432.744558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.744558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.344558 (E_RNA) where: Base-Base interactions energy: -878.983 where: short stacking energy: -375.240 Base-Backbone interact. energy: 0.896 local terms energy: -414.257787 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -78.651 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -64.900 tors. eta vs tors. theta energy: -109.475 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1254.688989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.688989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.288989 (E_RNA) where: Base-Base interactions energy: -729.291 where: short stacking energy: -331.267 Base-Backbone interact. energy: -0.542 local terms energy: -366.456805 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -90.732 flat angles C4'-P-C4' energy: -85.277 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -88.617 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1206.481228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.481228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.081228 (E_RNA) where: Base-Base interactions energy: -685.676 where: short stacking energy: -316.098 Base-Backbone interact. energy: -2.881 local terms energy: -368.524687 where: bonds (distance) C4'-P energy: -77.066 bonds (distance) P-C4' energy: -79.567 flat angles C4'-P-C4' energy: -84.606 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -149.400 (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: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1164.017581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.017581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.217581 (E_RNA) where: Base-Base interactions energy: -659.549 where: short stacking energy: -328.894 Base-Backbone interact. energy: 0.318 local terms energy: -340.986778 where: bonds (distance) C4'-P energy: -60.905 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -87.082 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -81.585 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1059.939326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.939326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.539326 (E_RNA) where: Base-Base interactions energy: -574.034 where: short stacking energy: -276.026 Base-Backbone interact. energy: 1.771 local terms energy: -329.275902 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -921.498512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.498512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.298512 (E_RNA) where: Base-Base interactions energy: -479.315 where: short stacking energy: -212.251 Base-Backbone interact. energy: -1.227 local terms energy: -307.756356 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -83.510 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -857.076715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.076715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.876715 (E_RNA) where: Base-Base interactions energy: -456.362 where: short stacking energy: -196.439 Base-Backbone interact. energy: 6.601 local terms energy: -301.115908 where: bonds (distance) C4'-P energy: -80.520 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1623.853174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.853174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.653174 (E_RNA) where: Base-Base interactions energy: -981.382 where: short stacking energy: -446.186 Base-Backbone interact. energy: -1.526 local terms energy: -453.745588 where: bonds (distance) C4'-P energy: -72.264 bonds (distance) P-C4' energy: -85.589 flat angles C4'-P-C4' energy: -102.365 flat angles P-C4'-P energy: -61.939 tors. eta vs tors. theta energy: -131.589 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1526.962666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.962666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.362666 (E_RNA) where: Base-Base interactions energy: -882.935 where: short stacking energy: -404.282 Base-Backbone interact. energy: -1.564 local terms energy: -449.863828 where: bonds (distance) C4'-P energy: -87.015 bonds (distance) P-C4' energy: -87.675 flat angles C4'-P-C4' energy: -101.579 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -120.776 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1486.565258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.565258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.765258 (E_RNA) where: Base-Base interactions energy: -897.305 where: short stacking energy: -397.482 Base-Backbone interact. energy: -0.858 local terms energy: -424.601565 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -89.064 flat angles C4'-P-C4' energy: -99.242 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -112.994 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1410.289894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.289894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.489894 (E_RNA) where: Base-Base interactions energy: -879.585 where: short stacking energy: -395.815 Base-Backbone interact. energy: -0.440 local terms energy: -384.464660 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -85.697 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -103.291 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1264.617731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.617731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.217731 (E_RNA) where: Base-Base interactions energy: -738.528 where: short stacking energy: -353.554 Base-Backbone interact. energy: -1.399 local terms energy: -366.290289 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -75.590 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -94.641 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1201.006986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.006986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.606986 (E_RNA) where: Base-Base interactions energy: -690.305 where: short stacking energy: -327.483 Base-Backbone interact. energy: 2.932 local terms energy: -364.233809 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: -149.400 (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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1171.396213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.396213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.796213 (E_RNA) where: Base-Base interactions energy: -649.044 where: short stacking energy: -309.959 Base-Backbone interact. energy: 0.386 local terms energy: -357.138500 where: bonds (distance) C4'-P energy: -85.210 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -75.241 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1077.141649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.141649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.141649 (E_RNA) where: Base-Base interactions energy: -568.135 where: short stacking energy: -271.379 Base-Backbone interact. energy: -1.539 local terms energy: -354.467919 where: bonds (distance) C4'-P energy: -72.885 bonds (distance) P-C4' energy: -80.404 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -57.508 tors. eta vs tors. theta energy: -73.284 Dist. restrs. and SS energy: -153.000 (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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -874.197921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.197921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.997921 (E_RNA) where: Base-Base interactions energy: -474.311 where: short stacking energy: -219.361 Base-Backbone interact. energy: 0.528 local terms energy: -285.214976 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -843.641193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.641193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.241193 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -210.014 Base-Backbone interact. energy: -1.980 local terms energy: -275.111395 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1634.570036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.570036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.970036 (E_RNA) where: Base-Base interactions energy: -984.437 where: short stacking energy: -437.622 Base-Backbone interact. energy: -1.885 local terms energy: -464.648599 where: bonds (distance) C4'-P energy: -94.428 bonds (distance) P-C4' energy: -77.729 flat angles C4'-P-C4' energy: -104.362 flat angles P-C4'-P energy: -58.445 tors. eta vs tors. theta energy: -129.684 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1529.845816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.845816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.445816 (E_RNA) where: Base-Base interactions energy: -896.435 where: short stacking energy: -412.844 Base-Backbone interact. energy: -1.056 local terms energy: -446.954992 where: bonds (distance) C4'-P energy: -90.048 bonds (distance) P-C4' energy: -86.971 flat angles C4'-P-C4' energy: -89.248 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -117.943 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1509.335140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.335140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.535140 (E_RNA) where: Base-Base interactions energy: -881.308 where: short stacking energy: -405.362 Base-Backbone interact. energy: -1.401 local terms energy: -453.825944 where: bonds (distance) C4'-P energy: -87.933 bonds (distance) P-C4' energy: -90.470 flat angles C4'-P-C4' energy: -89.644 flat angles P-C4'-P energy: -71.921 tors. eta vs tors. theta energy: -113.857 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1388.363877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.363877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.163877 (E_RNA) where: Base-Base interactions energy: -862.771 where: short stacking energy: -379.668 Base-Backbone interact. energy: 1.443 local terms energy: -375.835604 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -84.864 flat angles P-C4'-P energy: -59.132 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1289.555804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.555804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.955804 (E_RNA) where: Base-Base interactions energy: -732.256 where: short stacking energy: -343.426 Base-Backbone interact. energy: -2.601 local terms energy: -398.098481 where: bonds (distance) C4'-P energy: -78.487 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -97.824 flat angles P-C4'-P energy: -59.080 tors. eta vs tors. theta energy: -86.935 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1227.712738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.712738 (E_RNA) where: Base-Base interactions energy: -693.370 where: short stacking energy: -334.978 Base-Backbone interact. energy: -2.026 local terms energy: -370.317315 where: bonds (distance) C4'-P energy: -74.508 bonds (distance) P-C4' energy: -72.333 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -91.216 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1193.161898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.161898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.161898 (E_RNA) where: Base-Base interactions energy: -670.717 where: short stacking energy: -310.720 Base-Backbone interact. energy: -3.721 local terms energy: -374.724380 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -87.595 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -84.430 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1078.055308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.055308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.855308 (E_RNA) where: Base-Base interactions energy: -616.751 where: short stacking energy: -300.990 Base-Backbone interact. energy: -3.163 local terms energy: -297.941988 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -72.430 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -902.179792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.179792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.379792 (E_RNA) where: Base-Base interactions energy: -468.269 where: short stacking energy: -217.893 Base-Backbone interact. energy: -1.281 local terms energy: -313.829478 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -81.091 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -837.340571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.340571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.940571 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -202.618 Base-Backbone interact. energy: -2.434 local terms energy: -297.460839 where: bonds (distance) C4'-P energy: -74.218 bonds (distance) P-C4' energy: -83.863 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1606.048537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.048537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.048537 (E_RNA) where: Base-Base interactions energy: -950.712 where: short stacking energy: -435.870 Base-Backbone interact. energy: 4.804 local terms energy: -480.140378 where: bonds (distance) C4'-P energy: -93.193 bonds (distance) P-C4' energy: -82.155 flat angles C4'-P-C4' energy: -103.287 flat angles P-C4'-P energy: -74.077 tors. eta vs tors. theta energy: -127.428 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1541.500659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.500659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.100659 (E_RNA) where: Base-Base interactions energy: -911.963 where: short stacking energy: -422.902 Base-Backbone interact. energy: -1.743 local terms energy: -433.393845 where: bonds (distance) C4'-P energy: -79.962 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -95.331 flat angles P-C4'-P energy: -65.083 tors. eta vs tors. theta energy: -119.343 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1452.516004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.516004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.716004 (E_RNA) where: Base-Base interactions energy: -860.400 where: short stacking energy: -383.508 Base-Backbone interact. energy: -1.623 local terms energy: -426.692576 where: bonds (distance) C4'-P energy: -80.724 bonds (distance) P-C4' energy: -81.367 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -63.760 tors. eta vs tors. theta energy: -113.287 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1417.313220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.313220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.513220 (E_RNA) where: Base-Base interactions energy: -863.983 where: short stacking energy: -384.161 Base-Backbone interact. energy: 0.185 local terms energy: -407.714512 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -91.635 flat angles C4'-P-C4' energy: -84.010 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -97.791 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1307.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.475110 (E_RNA) where: Base-Base interactions energy: -761.937 where: short stacking energy: -363.594 Base-Backbone interact. energy: -1.859 local terms energy: -386.678644 where: bonds (distance) C4'-P energy: -84.890 bonds (distance) P-C4' energy: -82.995 flat angles C4'-P-C4' energy: -80.613 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -97.753 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1202.547052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.547052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.547052 (E_RNA) where: Base-Base interactions energy: -682.751 where: short stacking energy: -313.341 Base-Backbone interact. energy: -1.427 local terms energy: -365.369033 where: bonds (distance) C4'-P energy: -78.911 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -83.870 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1168.398732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.398732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.598732 (E_RNA) where: Base-Base interactions energy: -661.519 where: short stacking energy: -313.899 Base-Backbone interact. energy: -1.800 local terms energy: -359.280138 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -63.021 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: -145.800 (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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1075.250755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.250755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.650755 (E_RNA) where: Base-Base interactions energy: -573.588 where: short stacking energy: -269.334 Base-Backbone interact. energy: -1.949 local terms energy: -343.114268 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -79.336 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -905.575246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.575246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.775246 (E_RNA) where: Base-Base interactions energy: -481.112 where: short stacking energy: -228.066 Base-Backbone interact. energy: -0.459 local terms energy: -305.203852 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -81.675 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -825.623584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.623584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.623584 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -183.973 Base-Backbone interact. energy: -1.216 local terms energy: -268.500880 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1623.081164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.081164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.881164 (E_RNA) where: Base-Base interactions energy: -977.449 where: short stacking energy: -422.088 Base-Backbone interact. energy: 0.324 local terms energy: -458.756048 where: bonds (distance) C4'-P energy: -76.925 bonds (distance) P-C4' energy: -89.984 flat angles C4'-P-C4' energy: -100.319 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1544.756622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.756622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.356622 (E_RNA) where: Base-Base interactions energy: -888.623 where: short stacking energy: -413.547 Base-Backbone interact. energy: -0.940 local terms energy: -460.794016 where: bonds (distance) C4'-P energy: -92.155 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -101.299 flat angles P-C4'-P energy: -67.001 tors. eta vs tors. theta energy: -121.862 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1459.400229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.400229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.600229 (E_RNA) where: Base-Base interactions energy: -889.511 where: short stacking energy: -407.582 Base-Backbone interact. energy: 1.231 local terms energy: -407.320575 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -94.131 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -114.559 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1397.485765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.485765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.485765 (E_RNA) where: Base-Base interactions energy: -835.989 where: short stacking energy: -373.925 Base-Backbone interact. energy: 3.111 local terms energy: -420.608000 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -88.929 flat angles C4'-P-C4' energy: -91.458 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -106.698 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1314.987261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.987261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.987261 (E_RNA) where: Base-Base interactions energy: -763.306 where: short stacking energy: -358.728 Base-Backbone interact. energy: -1.209 local terms energy: -397.472268 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -82.444 flat angles C4'-P-C4' energy: -84.724 flat angles P-C4'-P energy: -58.477 tors. eta vs tors. theta energy: -93.003 Dist. restrs. and SS energy: -153.000 (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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1213.400982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.400982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.400982 (E_RNA) where: Base-Base interactions energy: -707.770 where: short stacking energy: -332.564 Base-Backbone interact. energy: -0.075 local terms energy: -361.556242 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -65.896 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1205.153835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.153835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.153835 (E_RNA) where: Base-Base interactions energy: -698.000 where: short stacking energy: -333.832 Base-Backbone interact. energy: 1.530 local terms energy: -346.683269 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -76.414 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -86.158 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1077.281501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.281501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.681501 (E_RNA) where: Base-Base interactions energy: -584.329 where: short stacking energy: -299.286 Base-Backbone interact. energy: 2.851 local terms energy: -339.204138 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -79.268 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -924.185901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.185901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.785901 (E_RNA) where: Base-Base interactions energy: -485.802 where: short stacking energy: -220.339 Base-Backbone interact. energy: 1.617 local terms energy: -317.601159 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -77.524 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -62.051 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -830.275432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.275432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.875432 (E_RNA) where: Base-Base interactions energy: -420.198 where: short stacking energy: -196.233 Base-Backbone interact. energy: -0.137 local terms energy: -278.540573 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -74.600 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1607.711345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.711345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.111345 (E_RNA) where: Base-Base interactions energy: -965.024 where: short stacking energy: -428.687 Base-Backbone interact. energy: -1.324 local terms energy: -448.763439 where: bonds (distance) C4'-P energy: -76.111 bonds (distance) P-C4' energy: -100.516 flat angles C4'-P-C4' energy: -90.507 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -121.544 Dist. restrs. and SS energy: -192.600 (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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1579.701758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.701758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.501758 (E_RNA) where: Base-Base interactions energy: -945.468 where: short stacking energy: -427.313 Base-Backbone interact. energy: -2.688 local terms energy: -444.345201 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -82.256 flat angles C4'-P-C4' energy: -98.068 flat angles P-C4'-P energy: -68.535 tors. eta vs tors. theta energy: -123.321 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1455.073032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.073032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.873032 (E_RNA) where: Base-Base interactions energy: -860.562 where: short stacking energy: -384.832 Base-Backbone interact. energy: 1.583 local terms energy: -426.894323 where: bonds (distance) C4'-P energy: -72.929 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -105.937 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -106.763 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1407.665800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.665800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.665800 (E_RNA) where: Base-Base interactions energy: -831.519 where: short stacking energy: -351.331 Base-Backbone interact. energy: 2.014 local terms energy: -425.160568 where: bonds (distance) C4'-P energy: -83.111 bonds (distance) P-C4' energy: -90.544 flat angles C4'-P-C4' energy: -87.063 flat angles P-C4'-P energy: -68.181 tors. eta vs tors. theta energy: -96.263 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1280.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.867813 (E_RNA) where: Base-Base interactions energy: -716.874 where: short stacking energy: -311.350 Base-Backbone interact. energy: 2.372 local terms energy: -402.366437 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -78.571 flat angles C4'-P-C4' energy: -103.063 flat angles P-C4'-P energy: -56.891 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1209.178992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.178992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.778992 (E_RNA) where: Base-Base interactions energy: -706.599 where: short stacking energy: -324.254 Base-Backbone interact. energy: 5.142 local terms energy: -358.322192 where: bonds (distance) C4'-P energy: -77.416 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -90.910 Dist. restrs. and SS energy: -149.400 (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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1200.539753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.539753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.939753 (E_RNA) where: Base-Base interactions energy: -670.528 where: short stacking energy: -309.024 Base-Backbone interact. energy: -0.527 local terms energy: -372.885277 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -80.524 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -68.339 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1035.154227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.154227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.954227 (E_RNA) where: Base-Base interactions energy: -566.061 where: short stacking energy: -261.558 Base-Backbone interact. energy: -1.636 local terms energy: -307.257774 where: bonds (distance) C4'-P energy: -76.027 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -921.883424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.883424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.483424 (E_RNA) where: Base-Base interactions energy: -507.413 where: short stacking energy: -236.899 Base-Backbone interact. energy: 1.053 local terms energy: -284.123990 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -78.373 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -841.239694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.239694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.239694 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.540 local terms energy: -274.118237 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1587.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.052092 (E_RNA) where: Base-Base interactions energy: -953.537 where: short stacking energy: -434.149 Base-Backbone interact. energy: -2.498 local terms energy: -433.017268 where: bonds (distance) C4'-P energy: -90.479 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -93.393 flat angles P-C4'-P energy: -65.870 tors. eta vs tors. theta energy: -118.849 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1568.106607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.106607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.706607 (E_RNA) where: Base-Base interactions energy: -924.299 where: short stacking energy: -416.782 Base-Backbone interact. energy: 1.897 local terms energy: -460.304553 where: bonds (distance) C4'-P energy: -95.228 bonds (distance) P-C4' energy: -84.820 flat angles C4'-P-C4' energy: -86.714 flat angles P-C4'-P energy: -72.501 tors. eta vs tors. theta energy: -121.042 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1471.534456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.534456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.134456 (E_RNA) where: Base-Base interactions energy: -878.524 where: short stacking energy: -385.827 Base-Backbone interact. energy: 4.345 local terms energy: -438.955042 where: bonds (distance) C4'-P energy: -67.651 bonds (distance) P-C4' energy: -77.700 flat angles C4'-P-C4' energy: -95.447 flat angles P-C4'-P energy: -65.021 tors. eta vs tors. theta energy: -133.136 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1361.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.151665 (E_RNA) where: Base-Base interactions energy: -826.571 where: short stacking energy: -359.895 Base-Backbone interact. energy: 1.665 local terms energy: -387.246164 where: bonds (distance) C4'-P energy: -75.511 bonds (distance) P-C4' energy: -76.779 flat angles C4'-P-C4' energy: -83.123 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -97.817 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1308.374111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.374111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.174111 (E_RNA) where: Base-Base interactions energy: -743.808 where: short stacking energy: -356.320 Base-Backbone interact. energy: -2.954 local terms energy: -401.411600 where: bonds (distance) C4'-P energy: -78.864 bonds (distance) P-C4' energy: -87.261 flat angles C4'-P-C4' energy: -83.174 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -102.908 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1214.104533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.104533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.904533 (E_RNA) where: Base-Base interactions energy: -685.325 where: short stacking energy: -311.489 Base-Backbone interact. energy: 0.710 local terms energy: -369.289562 where: bonds (distance) C4'-P energy: -78.987 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -84.271 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1202.441573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.441573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.841573 (E_RNA) where: Base-Base interactions energy: -678.133 where: short stacking energy: -297.286 Base-Backbone interact. energy: -1.395 local terms energy: -375.313601 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -75.260 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1034.680901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.680901 (E_RNA) where: Base-Base interactions energy: -544.970 where: short stacking energy: -250.202 Base-Backbone interact. energy: 4.562 local terms energy: -341.272252 where: bonds (distance) C4'-P energy: -74.339 bonds (distance) P-C4' energy: -75.920 flat angles C4'-P-C4' energy: -88.168 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -899.871710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.871710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.471710 (E_RNA) where: Base-Base interactions energy: -471.416 where: short stacking energy: -207.049 Base-Backbone interact. energy: 0.079 local terms energy: -297.135019 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -84.095 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -862.739388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.739388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.539388 (E_RNA) where: Base-Base interactions energy: -459.195 where: short stacking energy: -217.280 Base-Backbone interact. energy: -0.941 local terms energy: -287.403450 where: bonds (distance) C4'-P energy: -74.586 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1614.846279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.846279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.646279 (E_RNA) where: Base-Base interactions energy: -968.551 where: short stacking energy: -430.661 Base-Backbone interact. energy: -0.707 local terms energy: -458.388407 where: bonds (distance) C4'-P energy: -80.260 bonds (distance) P-C4' energy: -82.280 flat angles C4'-P-C4' energy: -96.975 flat angles P-C4'-P energy: -71.622 tors. eta vs tors. theta energy: -127.251 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1576.136989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.136989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.336989 (E_RNA) where: Base-Base interactions energy: -936.620 where: short stacking energy: -419.300 Base-Backbone interact. energy: 0.084 local terms energy: -439.800988 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -85.780 flat angles C4'-P-C4' energy: -103.531 flat angles P-C4'-P energy: -58.199 tors. eta vs tors. theta energy: -119.252 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1514.893618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.893618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.293618 (E_RNA) where: Base-Base interactions energy: -908.112 where: short stacking energy: -426.767 Base-Backbone interact. energy: -1.081 local terms energy: -440.100404 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -88.250 flat angles C4'-P-C4' energy: -94.692 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -127.970 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1352.375149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.375149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.175149 (E_RNA) where: Base-Base interactions energy: -822.804 where: short stacking energy: -360.610 Base-Backbone interact. energy: -0.659 local terms energy: -377.711564 where: bonds (distance) C4'-P energy: -79.259 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -78.041 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -103.967 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1300.612222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.612222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.012222 (E_RNA) where: Base-Base interactions energy: -756.874 where: short stacking energy: -351.205 Base-Backbone interact. energy: 0.910 local terms energy: -379.048505 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -89.961 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -101.980 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1213.177802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.177802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.177802 (E_RNA) where: Base-Base interactions energy: -675.533 where: short stacking energy: -310.214 Base-Backbone interact. energy: 3.427 local terms energy: -379.072067 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -83.899 flat angles C4'-P-C4' energy: -82.536 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1201.641734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.641734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.841734 (E_RNA) where: Base-Base interactions energy: -696.426 where: short stacking energy: -325.691 Base-Backbone interact. energy: 1.941 local terms energy: -361.356851 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -68.528 flat angles C4'-P-C4' energy: -81.155 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: -145.800 (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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1045.375708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.375708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.175708 (E_RNA) where: Base-Base interactions energy: -569.195 where: short stacking energy: -266.028 Base-Backbone interact. energy: 0.404 local terms energy: -316.384001 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -76.310 flat angles C4'-P-C4' energy: -80.836 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -891.340261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.340261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.540261 (E_RNA) where: Base-Base interactions energy: -472.139 where: short stacking energy: -235.854 Base-Backbone interact. energy: 0.376 local terms energy: -309.776476 where: bonds (distance) C4'-P energy: -73.123 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -74.458 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: -109.800 (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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -892.629580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.629580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.429580 (E_RNA) where: Base-Base interactions energy: -452.281 where: short stacking energy: -222.222 Base-Backbone interact. energy: -1.393 local terms energy: -296.754927 where: bonds (distance) C4'-P energy: -82.690 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1604.908284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.908284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.508284 (E_RNA) where: Base-Base interactions energy: -958.751 where: short stacking energy: -440.651 Base-Backbone interact. energy: 0.284 local terms energy: -461.040657 where: bonds (distance) C4'-P energy: -78.774 bonds (distance) P-C4' energy: -81.635 flat angles C4'-P-C4' energy: -101.619 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -128.634 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1567.610701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.610701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.010701 (E_RNA) where: Base-Base interactions energy: -928.147 where: short stacking energy: -424.257 Base-Backbone interact. energy: -0.934 local terms energy: -445.929377 where: bonds (distance) C4'-P energy: -76.227 bonds (distance) P-C4' energy: -86.827 flat angles C4'-P-C4' energy: -100.412 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -130.304 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1507.033040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.033040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.433040 (E_RNA) where: Base-Base interactions energy: -911.134 where: short stacking energy: -418.729 Base-Backbone interact. energy: -1.388 local terms energy: -428.910814 where: bonds (distance) C4'-P energy: -68.134 bonds (distance) P-C4' energy: -80.199 flat angles C4'-P-C4' energy: -97.331 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -127.677 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1372.210831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.210831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.810831 (E_RNA) where: Base-Base interactions energy: -808.896 where: short stacking energy: -369.044 Base-Backbone interact. energy: -1.145 local terms energy: -412.770314 where: bonds (distance) C4'-P energy: -83.370 bonds (distance) P-C4' energy: -74.701 flat angles C4'-P-C4' energy: -88.062 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1324.260127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.260127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.660127 (E_RNA) where: Base-Base interactions energy: -751.998 where: short stacking energy: -354.344 Base-Backbone interact. energy: -1.390 local terms energy: -405.272232 where: bonds (distance) C4'-P energy: -78.764 bonds (distance) P-C4' energy: -79.115 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -109.358 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1193.272339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.272339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.472339 (E_RNA) where: Base-Base interactions energy: -665.874 where: short stacking energy: -313.416 Base-Backbone interact. energy: -1.521 local terms energy: -380.077224 where: bonds (distance) C4'-P energy: -85.045 bonds (distance) P-C4' energy: -80.073 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1191.780144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.780144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.980144 (E_RNA) where: Base-Base interactions energy: -649.790 where: short stacking energy: -305.310 Base-Backbone interact. energy: -3.123 local terms energy: -375.067042 where: bonds (distance) C4'-P energy: -83.856 bonds (distance) P-C4' energy: -79.206 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -79.974 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1028.988501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.988501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.788501 (E_RNA) where: Base-Base interactions energy: -536.060 where: short stacking energy: -254.006 Base-Backbone interact. energy: 3.576 local terms energy: -336.304458 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -60.100 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -882.150335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.150335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.750335 (E_RNA) where: Base-Base interactions energy: -456.468 where: short stacking energy: -225.286 Base-Backbone interact. energy: 2.942 local terms energy: -315.224853 where: bonds (distance) C4'-P energy: -77.432 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -868.603005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.603005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.803005 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -210.500 Base-Backbone interact. energy: -2.015 local terms energy: -289.247849 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -75.238 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: -145.800 (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: 98 Temperature: 0.900000 Total energy: -1584.965357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.765357 (E_RNA) where: Base-Base interactions energy: -938.407 where: short stacking energy: -425.059 Base-Backbone interact. energy: -1.187 local terms energy: -458.170930 where: bonds (distance) C4'-P energy: -81.090 bonds (distance) P-C4' energy: -92.438 flat angles C4'-P-C4' energy: -94.759 flat angles P-C4'-P energy: -67.036 tors. eta vs tors. theta energy: -122.849 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1550.767909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.767909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.567909 (E_RNA) where: Base-Base interactions energy: -915.169 where: short stacking energy: -415.355 Base-Backbone interact. energy: -0.483 local terms energy: -438.916040 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -91.460 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -65.656 tors. eta vs tors. theta energy: -118.263 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1503.790655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.790655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.990655 (E_RNA) where: Base-Base interactions energy: -910.146 where: short stacking energy: -414.961 Base-Backbone interact. energy: -0.284 local terms energy: -429.560083 where: bonds (distance) C4'-P energy: -80.286 bonds (distance) P-C4' energy: -89.913 flat angles C4'-P-C4' energy: -89.782 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -121.425 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1381.531969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.531969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.331969 (E_RNA) where: Base-Base interactions energy: -836.791 where: short stacking energy: -391.883 Base-Backbone interact. energy: 2.618 local terms energy: -405.159452 where: bonds (distance) C4'-P energy: -79.231 bonds (distance) P-C4' energy: -76.461 flat angles C4'-P-C4' energy: -87.506 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -110.269 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1333.537244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.537244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.337244 (E_RNA) where: Base-Base interactions energy: -755.899 where: short stacking energy: -363.943 Base-Backbone interact. energy: 1.225 local terms energy: -418.663242 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -81.565 flat angles C4'-P-C4' energy: -90.773 flat angles P-C4'-P energy: -64.742 tors. eta vs tors. theta energy: -108.772 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1192.619485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.619485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.819485 (E_RNA) where: Base-Base interactions energy: -680.176 where: short stacking energy: -300.657 Base-Backbone interact. energy: -1.028 local terms energy: -365.615526 where: bonds (distance) C4'-P energy: -65.365 bonds (distance) P-C4' energy: -72.491 flat angles C4'-P-C4' energy: -92.959 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1178.171697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.171697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.371697 (E_RNA) where: Base-Base interactions energy: -676.975 where: short stacking energy: -315.815 Base-Backbone interact. energy: -0.974 local terms energy: -336.423315 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -58.920 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1041.041750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.041750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.241750 (E_RNA) where: Base-Base interactions energy: -565.547 where: short stacking energy: -260.047 Base-Backbone interact. energy: -1.623 local terms energy: -319.072162 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -89.266 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -960.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.816298 (E_RNA) where: Base-Base interactions energy: -524.262 where: short stacking energy: -251.320 Base-Backbone interact. energy: 1.500 local terms energy: -301.054276 where: bonds (distance) C4'-P energy: -67.516 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -835.634732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.634732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.834732 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -193.561 Base-Backbone interact. energy: -3.188 local terms energy: -299.422637 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -85.907 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: -118.800 (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: 99 Temperature: 0.900000 Total energy: -1647.819883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.819883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.619883 (E_RNA) where: Base-Base interactions energy: -995.177 where: short stacking energy: -441.643 Base-Backbone interact. energy: 2.122 local terms energy: -467.564705 where: bonds (distance) C4'-P energy: -85.827 bonds (distance) P-C4' energy: -87.871 flat angles C4'-P-C4' energy: -99.174 flat angles P-C4'-P energy: -66.561 tors. eta vs tors. theta energy: -128.131 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1545.707455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.707455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.107455 (E_RNA) where: Base-Base interactions energy: -913.416 where: short stacking energy: -404.473 Base-Backbone interact. energy: 0.203 local terms energy: -439.895276 where: bonds (distance) C4'-P energy: -82.440 bonds (distance) P-C4' energy: -87.979 flat angles C4'-P-C4' energy: -94.079 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -114.085 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1505.222492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.222492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.622492 (E_RNA) where: Base-Base interactions energy: -904.833 where: short stacking energy: -429.520 Base-Backbone interact. energy: 1.322 local terms energy: -436.111011 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -70.723 flat angles C4'-P-C4' energy: -102.538 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -124.589 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1386.704564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.704564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.704564 (E_RNA) where: Base-Base interactions energy: -800.679 where: short stacking energy: -380.219 Base-Backbone interact. energy: -0.935 local terms energy: -423.090775 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -83.420 flat angles C4'-P-C4' energy: -88.216 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -123.174 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1377.795981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.795981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.195981 (E_RNA) where: Base-Base interactions energy: -836.023 where: short stacking energy: -389.971 Base-Backbone interact. energy: -2.475 local terms energy: -400.697862 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -78.015 flat angles C4'-P-C4' energy: -92.826 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -113.128 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1221.856781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.856781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.856781 (E_RNA) where: Base-Base interactions energy: -723.162 where: short stacking energy: -332.808 Base-Backbone interact. energy: 0.783 local terms energy: -355.478165 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -74.435 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -89.832 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1169.697812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.697812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.697812 (E_RNA) where: Base-Base interactions energy: -644.739 where: short stacking energy: -292.842 Base-Backbone interact. energy: 0.084 local terms energy: -363.042537 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -87.587 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1052.815170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.815170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.415170 (E_RNA) where: Base-Base interactions energy: -543.310 where: short stacking energy: -272.987 Base-Backbone interact. energy: -0.587 local terms energy: -350.518834 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -85.380 flat angles C4'-P-C4' energy: -80.465 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -931.014109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.014109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.614109 (E_RNA) where: Base-Base interactions energy: -493.047 where: short stacking energy: -240.997 Base-Backbone interact. energy: 1.033 local terms energy: -307.599749 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -855.910119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.910119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.510119 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -187.764 Base-Backbone interact. energy: -0.057 local terms energy: -289.430554 where: bonds (distance) C4'-P energy: -71.901 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -77.886 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1608.928785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.928785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.728785 (E_RNA) where: Base-Base interactions energy: -952.354 where: short stacking energy: -423.138 Base-Backbone interact. energy: 0.511 local terms energy: -469.885766 where: bonds (distance) C4'-P energy: -85.118 bonds (distance) P-C4' energy: -88.986 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -68.702 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1529.385596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.385596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.385596 (E_RNA) where: Base-Base interactions energy: -899.477 where: short stacking energy: -401.088 Base-Backbone interact. energy: -0.380 local terms energy: -431.529215 where: bonds (distance) C4'-P energy: -80.597 bonds (distance) P-C4' energy: -83.888 flat angles C4'-P-C4' energy: -97.281 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -115.029 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1526.354248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.354248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.754248 (E_RNA) where: Base-Base interactions energy: -919.263 where: short stacking energy: -420.208 Base-Backbone interact. energy: -2.130 local terms energy: -439.361824 where: bonds (distance) C4'-P energy: -90.793 bonds (distance) P-C4' energy: -82.542 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -119.616 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1378.919312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.919312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.919312 (E_RNA) where: Base-Base interactions energy: -800.800 where: short stacking energy: -356.175 Base-Backbone interact. energy: -1.806 local terms energy: -414.313511 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -89.032 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -101.695 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1369.753315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.753315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.953315 (E_RNA) where: Base-Base interactions energy: -819.554 where: short stacking energy: -375.916 Base-Backbone interact. energy: -1.565 local terms energy: -411.834473 where: bonds (distance) C4'-P energy: -78.696 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -86.628 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -105.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1188.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.326630 (E_RNA) where: Base-Base interactions energy: -692.704 where: short stacking energy: -318.152 Base-Backbone interact. energy: 1.756 local terms energy: -351.378778 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -70.806 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -54.404 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1164.995107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.995107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.195107 (E_RNA) where: Base-Base interactions energy: -628.848 where: short stacking energy: -300.134 Base-Backbone interact. energy: -3.245 local terms energy: -369.102121 where: bonds (distance) C4'-P energy: -81.326 bonds (distance) P-C4' energy: -73.509 flat angles C4'-P-C4' energy: -81.128 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -85.593 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1035.450552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.450552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.050552 (E_RNA) where: Base-Base interactions energy: -558.217 where: short stacking energy: -269.201 Base-Backbone interact. energy: -0.853 local terms energy: -317.980673 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -911.433848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.433848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.633848 (E_RNA) where: Base-Base interactions energy: -465.421 where: short stacking energy: -223.717 Base-Backbone interact. energy: -4.465 local terms energy: -313.748662 where: bonds (distance) C4'-P energy: -77.050 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -901.912743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.912743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.712743 (E_RNA) where: Base-Base interactions energy: -459.807 where: short stacking energy: -222.772 Base-Backbone interact. energy: -1.761 local terms energy: -307.145259 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -82.385 flat angles C4'-P-C4' energy: -68.983 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1618.998506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.998506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.598506 (E_RNA) where: Base-Base interactions energy: -964.901 where: short stacking energy: -443.902 Base-Backbone interact. energy: 4.733 local terms energy: -473.430510 where: bonds (distance) C4'-P energy: -95.616 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -97.789 flat angles P-C4'-P energy: -71.350 tors. eta vs tors. theta energy: -120.358 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1561.993449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.993449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.193449 (E_RNA) where: Base-Base interactions energy: -918.891 where: short stacking energy: -423.303 Base-Backbone interact. energy: -1.206 local terms energy: -442.095977 where: bonds (distance) C4'-P energy: -89.642 bonds (distance) P-C4' energy: -83.487 flat angles C4'-P-C4' energy: -90.207 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -114.535 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1502.002476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.002476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.802476 (E_RNA) where: Base-Base interactions energy: -912.506 where: short stacking energy: -416.991 Base-Backbone interact. energy: -0.435 local terms energy: -419.861356 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -79.346 flat angles C4'-P-C4' energy: -91.664 flat angles P-C4'-P energy: -56.839 tors. eta vs tors. theta energy: -120.029 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1420.102398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.102398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.902398 (E_RNA) where: Base-Base interactions energy: -858.763 where: short stacking energy: -375.112 Base-Backbone interact. energy: -2.180 local terms energy: -416.959178 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -84.827 flat angles C4'-P-C4' energy: -85.960 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -111.230 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1334.281899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.481899 (E_RNA) where: Base-Base interactions energy: -775.378 where: short stacking energy: -365.580 Base-Backbone interact. energy: -1.526 local terms energy: -393.578395 where: bonds (distance) C4'-P energy: -65.214 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -84.643 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -101.169 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1235.172935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.172935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.572935 (E_RNA) where: Base-Base interactions energy: -693.081 where: short stacking energy: -353.016 Base-Backbone interact. energy: -0.703 local terms energy: -384.789899 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -78.558 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -89.096 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1140.418579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.418579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.418579 (E_RNA) where: Base-Base interactions energy: -646.784 where: short stacking energy: -276.227 Base-Backbone interact. energy: -2.135 local terms energy: -347.500228 where: bonds (distance) C4'-P energy: -73.159 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -79.041 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1048.751095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.751095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.351095 (E_RNA) where: Base-Base interactions energy: -554.087 where: short stacking energy: -271.900 Base-Backbone interact. energy: -0.245 local terms energy: -336.019083 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -87.653 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -889.463157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.463157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.263157 (E_RNA) where: Base-Base interactions energy: -468.016 where: short stacking energy: -228.498 Base-Backbone interact. energy: 2.752 local terms energy: -290.999423 where: bonds (distance) C4'-P energy: -77.005 bonds (distance) P-C4' energy: -80.183 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -852.925180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.925180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.325180 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -236.398 Base-Backbone interact. energy: -1.541 local terms energy: -276.277893 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -79.241 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1620.300923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.300923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.700923 (E_RNA) where: Base-Base interactions energy: -966.877 where: short stacking energy: -415.045 Base-Backbone interact. energy: -0.988 local terms energy: -468.835881 where: bonds (distance) C4'-P energy: -90.730 bonds (distance) P-C4' energy: -96.751 flat angles C4'-P-C4' energy: -101.126 flat angles P-C4'-P energy: -59.289 tors. eta vs tors. theta energy: -120.940 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1556.415215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.415215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.615215 (E_RNA) where: Base-Base interactions energy: -903.622 where: short stacking energy: -425.544 Base-Backbone interact. energy: -0.800 local terms energy: -461.193224 where: bonds (distance) C4'-P energy: -88.770 bonds (distance) P-C4' energy: -91.750 flat angles C4'-P-C4' energy: -95.902 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -127.309 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1513.818547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.818547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.818547 (E_RNA) where: Base-Base interactions energy: -912.420 where: short stacking energy: -386.180 Base-Backbone interact. energy: -0.142 local terms energy: -430.255974 where: bonds (distance) C4'-P energy: -85.905 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -89.884 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -111.328 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1406.970669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.970669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.370669 (E_RNA) where: Base-Base interactions energy: -861.026 where: short stacking energy: -369.301 Base-Backbone interact. energy: 0.469 local terms energy: -398.813518 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -82.784 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -101.530 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1340.718051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.718051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.518051 (E_RNA) where: Base-Base interactions energy: -769.611 where: short stacking energy: -356.909 Base-Backbone interact. energy: -2.578 local terms energy: -408.328818 where: bonds (distance) C4'-P energy: -77.068 bonds (distance) P-C4' energy: -89.144 flat angles C4'-P-C4' energy: -95.200 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -104.686 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1183.509993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.509993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.309993 (E_RNA) where: Base-Base interactions energy: -655.342 where: short stacking energy: -283.114 Base-Backbone interact. energy: -1.149 local terms energy: -366.818649 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -80.248 flat angles C4'-P-C4' energy: -81.975 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1148.687152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.687152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.087152 (E_RNA) where: Base-Base interactions energy: -655.477 where: short stacking energy: -310.845 Base-Backbone interact. energy: 1.014 local terms energy: -355.623472 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -85.666 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -78.285 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1040.750180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.750180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.550180 (E_RNA) where: Base-Base interactions energy: -567.438 where: short stacking energy: -263.270 Base-Backbone interact. energy: 0.892 local terms energy: -314.003987 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -939.191335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.191335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.791335 (E_RNA) where: Base-Base interactions energy: -481.610 where: short stacking energy: -231.117 Base-Backbone interact. energy: -2.810 local terms energy: -314.371722 where: bonds (distance) C4'-P energy: -69.267 bonds (distance) P-C4' energy: -74.187 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -870.732072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.732072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.332072 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -224.016 Base-Backbone interact. energy: -2.058 local terms energy: -295.208516 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -55.556 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1633.172055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.172055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.972055 (E_RNA) where: Base-Base interactions energy: -972.969 where: short stacking energy: -447.241 Base-Backbone interact. energy: -3.611 local terms energy: -469.392438 where: bonds (distance) C4'-P energy: -89.459 bonds (distance) P-C4' energy: -80.883 flat angles C4'-P-C4' energy: -103.324 flat angles P-C4'-P energy: -73.887 tors. eta vs tors. theta energy: -121.839 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1545.892072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.892072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.292072 (E_RNA) where: Base-Base interactions energy: -911.115 where: short stacking energy: -415.265 Base-Backbone interact. energy: -0.588 local terms energy: -441.589568 where: bonds (distance) C4'-P energy: -85.700 bonds (distance) P-C4' energy: -73.336 flat angles C4'-P-C4' energy: -93.785 flat angles P-C4'-P energy: -73.440 tors. eta vs tors. theta energy: -115.328 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1530.056613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.056613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.856613 (E_RNA) where: Base-Base interactions energy: -922.634 where: short stacking energy: -406.167 Base-Backbone interact. energy: -0.987 local terms energy: -446.235772 where: bonds (distance) C4'-P energy: -84.586 bonds (distance) P-C4' energy: -83.845 flat angles C4'-P-C4' energy: -89.065 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -132.203 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1398.697633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.697633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.497633 (E_RNA) where: Base-Base interactions energy: -835.828 where: short stacking energy: -369.316 Base-Backbone interact. energy: -3.756 local terms energy: -416.913126 where: bonds (distance) C4'-P energy: -83.888 bonds (distance) P-C4' energy: -79.166 flat angles C4'-P-C4' energy: -89.214 flat angles P-C4'-P energy: -59.709 tors. eta vs tors. theta energy: -104.936 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1336.908347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.908347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.308347 (E_RNA) where: Base-Base interactions energy: -775.123 where: short stacking energy: -378.436 Base-Backbone interact. energy: -1.309 local terms energy: -403.876381 where: bonds (distance) C4'-P energy: -67.673 bonds (distance) P-C4' energy: -79.403 flat angles C4'-P-C4' energy: -92.471 flat angles P-C4'-P energy: -53.825 tors. eta vs tors. theta energy: -110.504 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1203.337946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.337946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.137946 (E_RNA) where: Base-Base interactions energy: -686.750 where: short stacking energy: -300.771 Base-Backbone interact. energy: -0.692 local terms energy: -355.695438 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -87.754 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1126.510013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.510013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.310013 (E_RNA) where: Base-Base interactions energy: -659.999 where: short stacking energy: -303.743 Base-Backbone interact. energy: -1.346 local terms energy: -331.964829 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -77.890 flat angles C4'-P-C4' energy: -82.849 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -69.722 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1041.808816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.808816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.208816 (E_RNA) where: Base-Base interactions energy: -563.257 where: short stacking energy: -266.362 Base-Backbone interact. energy: -2.177 local terms energy: -319.774564 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -75.675 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -904.533864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.533864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.733864 (E_RNA) where: Base-Base interactions energy: -474.367 where: short stacking energy: -220.748 Base-Backbone interact. energy: 1.749 local terms energy: -295.115214 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -836.318252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.318252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.318252 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -207.107 Base-Backbone interact. energy: -2.242 local terms energy: -277.514076 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1606.435983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.435983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.835983 (E_RNA) where: Base-Base interactions energy: -974.919 where: short stacking energy: -416.556 Base-Backbone interact. energy: 0.270 local terms energy: -448.186644 where: bonds (distance) C4'-P energy: -87.927 bonds (distance) P-C4' energy: -82.949 flat angles C4'-P-C4' energy: -89.328 flat angles P-C4'-P energy: -70.832 tors. eta vs tors. theta energy: -117.151 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1566.704676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.704676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.304676 (E_RNA) where: Base-Base interactions energy: -924.895 where: short stacking energy: -427.200 Base-Backbone interact. energy: -1.754 local terms energy: -445.655188 where: bonds (distance) C4'-P energy: -82.266 bonds (distance) P-C4' energy: -75.923 flat angles C4'-P-C4' energy: -91.402 flat angles P-C4'-P energy: -65.866 tors. eta vs tors. theta energy: -130.199 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1503.114705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.114705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.314705 (E_RNA) where: Base-Base interactions energy: -901.441 where: short stacking energy: -419.902 Base-Backbone interact. energy: -1.907 local terms energy: -435.966747 where: bonds (distance) C4'-P energy: -85.024 bonds (distance) P-C4' energy: -72.576 flat angles C4'-P-C4' energy: -91.347 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -125.783 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1433.397599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.397599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.597599 (E_RNA) where: Base-Base interactions energy: -873.822 where: short stacking energy: -375.311 Base-Backbone interact. energy: -1.499 local terms energy: -421.276961 where: bonds (distance) C4'-P energy: -72.601 bonds (distance) P-C4' energy: -92.619 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1313.819128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.819128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.019128 (E_RNA) where: Base-Base interactions energy: -743.912 where: short stacking energy: -369.502 Base-Backbone interact. energy: 1.208 local terms energy: -407.315266 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -81.661 flat angles C4'-P-C4' energy: -88.118 flat angles P-C4'-P energy: -68.760 tors. eta vs tors. theta energy: -108.654 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1226.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.019242 (E_RNA) where: Base-Base interactions energy: -696.275 where: short stacking energy: -326.279 Base-Backbone interact. energy: -2.934 local terms energy: -368.809424 where: bonds (distance) C4'-P energy: -71.039 bonds (distance) P-C4' energy: -75.676 flat angles C4'-P-C4' energy: -77.532 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -87.971 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1185.088526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.088526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.888526 (E_RNA) where: Base-Base interactions energy: -685.133 where: short stacking energy: -299.124 Base-Backbone interact. energy: -3.484 local terms energy: -354.270981 where: bonds (distance) C4'-P energy: -71.804 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -56.240 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1079.633634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.633634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.833634 (E_RNA) where: Base-Base interactions energy: -568.352 where: short stacking energy: -284.866 Base-Backbone interact. energy: 4.241 local terms energy: -351.722028 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -79.010 flat angles C4'-P-C4' energy: -82.240 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -895.968433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.968433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.768433 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -208.183 Base-Backbone interact. energy: -2.495 local terms energy: -343.656689 where: bonds (distance) C4'-P energy: -80.029 bonds (distance) P-C4' energy: -77.173 flat angles C4'-P-C4' energy: -84.319 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -855.854210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.854210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.254210 (E_RNA) where: Base-Base interactions energy: -454.344 where: short stacking energy: -224.968 Base-Backbone interact. energy: -0.901 local terms energy: -271.008869 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1615.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.652155 (E_RNA) where: Base-Base interactions energy: -990.519 where: short stacking energy: -444.160 Base-Backbone interact. energy: -1.148 local terms energy: -437.985647 where: bonds (distance) C4'-P energy: -80.378 bonds (distance) P-C4' energy: -82.962 flat angles C4'-P-C4' energy: -98.000 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -117.598 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1564.290175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.290175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.090175 (E_RNA) where: Base-Base interactions energy: -913.426 where: short stacking energy: -422.780 Base-Backbone interact. energy: 0.442 local terms energy: -455.105994 where: bonds (distance) C4'-P energy: -81.669 bonds (distance) P-C4' energy: -94.005 flat angles C4'-P-C4' energy: -89.267 flat angles P-C4'-P energy: -56.413 tors. eta vs tors. theta energy: -133.751 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1570.261616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.261616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.261616 (E_RNA) where: Base-Base interactions energy: -940.676 where: short stacking energy: -420.241 Base-Backbone interact. energy: -2.341 local terms energy: -456.244083 where: bonds (distance) C4'-P energy: -73.026 bonds (distance) P-C4' energy: -89.704 flat angles C4'-P-C4' energy: -90.742 flat angles P-C4'-P energy: -64.721 tors. eta vs tors. theta energy: -138.051 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1448.197017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.197017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.797017 (E_RNA) where: Base-Base interactions energy: -872.435 where: short stacking energy: -402.516 Base-Backbone interact. energy: -2.290 local terms energy: -433.072533 where: bonds (distance) C4'-P energy: -84.967 bonds (distance) P-C4' energy: -79.969 flat angles C4'-P-C4' energy: -94.497 flat angles P-C4'-P energy: -65.488 tors. eta vs tors. theta energy: -108.152 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1308.372657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.372657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.172657 (E_RNA) where: Base-Base interactions energy: -766.874 where: short stacking energy: -366.218 Base-Backbone interact. energy: -1.351 local terms energy: -379.947261 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -69.342 flat angles C4'-P-C4' energy: -83.054 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -97.022 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1222.492566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.492566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.492566 (E_RNA) where: Base-Base interactions energy: -688.228 where: short stacking energy: -340.401 Base-Backbone interact. energy: -0.553 local terms energy: -371.711509 where: bonds (distance) C4'-P energy: -69.557 bonds (distance) P-C4' energy: -77.815 flat angles C4'-P-C4' energy: -81.320 flat angles P-C4'-P energy: -62.792 tors. eta vs tors. theta energy: -80.228 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1134.818928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.818928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.418928 (E_RNA) where: Base-Base interactions energy: -633.248 where: short stacking energy: -292.887 Base-Backbone interact. energy: -3.359 local terms energy: -348.811450 where: bonds (distance) C4'-P energy: -78.943 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: -149.400 (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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1041.521749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.521749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.321749 (E_RNA) where: Base-Base interactions energy: -543.720 where: short stacking energy: -259.822 Base-Backbone interact. energy: -1.148 local terms energy: -336.454317 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -79.344 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -859.057085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.057085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.057085 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -196.971 Base-Backbone interact. energy: -0.707 local terms energy: -299.353086 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -76.883 flat angles C4'-P-C4' energy: -81.169 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -885.447168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.447168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.847168 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -203.003 Base-Backbone interact. energy: -1.649 local terms energy: -311.624130 where: bonds (distance) C4'-P energy: -76.262 bonds (distance) P-C4' energy: -84.892 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -49.827 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1643.407288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.407288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.807288 (E_RNA) where: Base-Base interactions energy: -999.139 where: short stacking energy: -426.738 Base-Backbone interact. energy: -0.946 local terms energy: -459.722935 where: bonds (distance) C4'-P energy: -81.623 bonds (distance) P-C4' energy: -94.972 flat angles C4'-P-C4' energy: -92.652 flat angles P-C4'-P energy: -68.684 tors. eta vs tors. theta energy: -121.791 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1571.476794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.476794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.476794 (E_RNA) where: Base-Base interactions energy: -922.310 where: short stacking energy: -418.379 Base-Backbone interact. energy: 0.191 local terms energy: -451.357714 where: bonds (distance) C4'-P energy: -86.982 bonds (distance) P-C4' energy: -77.817 flat angles C4'-P-C4' energy: -104.728 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -121.453 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1530.441678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.441678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.841678 (E_RNA) where: Base-Base interactions energy: -913.651 where: short stacking energy: -401.088 Base-Backbone interact. energy: -1.052 local terms energy: -441.139179 where: bonds (distance) C4'-P energy: -79.810 bonds (distance) P-C4' energy: -79.889 flat angles C4'-P-C4' energy: -94.929 flat angles P-C4'-P energy: -62.150 tors. eta vs tors. theta energy: -124.361 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1450.784611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.784611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.184611 (E_RNA) where: Base-Base interactions energy: -883.302 where: short stacking energy: -403.327 Base-Backbone interact. energy: 0.077 local terms energy: -428.960130 where: bonds (distance) C4'-P energy: -83.711 bonds (distance) P-C4' energy: -71.449 flat angles C4'-P-C4' energy: -95.613 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -124.616 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1345.159677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.159677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.559677 (E_RNA) where: Base-Base interactions energy: -776.083 where: short stacking energy: -376.941 Base-Backbone interact. energy: -0.207 local terms energy: -412.269839 where: bonds (distance) C4'-P energy: -78.893 bonds (distance) P-C4' energy: -71.677 flat angles C4'-P-C4' energy: -94.678 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -114.317 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1289.339959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.339959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.939959 (E_RNA) where: Base-Base interactions energy: -764.886 where: short stacking energy: -350.238 Base-Backbone interact. energy: -0.417 local terms energy: -365.636803 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -79.346 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -95.242 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1179.620180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.620180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.820180 (E_RNA) where: Base-Base interactions energy: -659.408 where: short stacking energy: -302.070 Base-Backbone interact. energy: -2.871 local terms energy: -371.541796 where: bonds (distance) C4'-P energy: -78.110 bonds (distance) P-C4' energy: -76.882 flat angles C4'-P-C4' energy: -88.973 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: -145.800 (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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1046.016934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.016934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.216934 (E_RNA) where: Base-Base interactions energy: -552.266 where: short stacking energy: -267.265 Base-Backbone interact. energy: -2.083 local terms energy: -327.868657 where: bonds (distance) C4'-P energy: -74.619 bonds (distance) P-C4' energy: -74.550 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -932.883002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.883002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.683002 (E_RNA) where: Base-Base interactions energy: -461.595 where: short stacking energy: -223.300 Base-Backbone interact. energy: -0.457 local terms energy: -337.631281 where: bonds (distance) C4'-P energy: -75.814 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -75.920 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -862.913565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.913565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.313565 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -222.074 Base-Backbone interact. energy: -1.308 local terms energy: -297.631048 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -82.516 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1657.059559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.059559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.659559 (E_RNA) where: Base-Base interactions energy: -991.098 where: short stacking energy: -431.280 Base-Backbone interact. energy: -2.841 local terms energy: -477.720903 where: bonds (distance) C4'-P energy: -89.297 bonds (distance) P-C4' energy: -85.000 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -76.995 tors. eta vs tors. theta energy: -132.152 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1586.412853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.412853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.412853 (E_RNA) where: Base-Base interactions energy: -921.040 where: short stacking energy: -444.763 Base-Backbone interact. energy: -0.605 local terms energy: -466.768268 where: bonds (distance) C4'-P energy: -83.971 bonds (distance) P-C4' energy: -87.586 flat angles C4'-P-C4' energy: -101.848 flat angles P-C4'-P energy: -63.480 tors. eta vs tors. theta energy: -129.883 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1516.226709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.226709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.626709 (E_RNA) where: Base-Base interactions energy: -903.351 where: short stacking energy: -417.465 Base-Backbone interact. energy: -1.446 local terms energy: -436.829071 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -101.883 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -130.933 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1445.194071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.194071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.194071 (E_RNA) where: Base-Base interactions energy: -876.490 where: short stacking energy: -390.335 Base-Backbone interact. energy: -2.818 local terms energy: -421.886054 where: bonds (distance) C4'-P energy: -81.125 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -84.616 flat angles P-C4'-P energy: -61.704 tors. eta vs tors. theta energy: -114.444 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1339.021783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.021783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.021783 (E_RNA) where: Base-Base interactions energy: -791.884 where: short stacking energy: -371.749 Base-Backbone interact. energy: -1.396 local terms energy: -383.741458 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -82.270 flat angles P-C4'-P energy: -56.018 tors. eta vs tors. theta energy: -108.892 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1296.701980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.701980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.901980 (E_RNA) where: Base-Base interactions energy: -776.622 where: short stacking energy: -347.218 Base-Backbone interact. energy: -0.818 local terms energy: -355.461755 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -77.261 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -100.523 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1157.553078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.553078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.353078 (E_RNA) where: Base-Base interactions energy: -684.700 where: short stacking energy: -294.891 Base-Backbone interact. energy: -1.432 local terms energy: -329.221357 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1062.659072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.659072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.259072 (E_RNA) where: Base-Base interactions energy: -569.494 where: short stacking energy: -274.794 Base-Backbone interact. energy: 5.336 local terms energy: -340.101467 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -76.449 flat angles C4'-P-C4' energy: -82.928 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -919.730457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.730457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.530457 (E_RNA) where: Base-Base interactions energy: -477.311 where: short stacking energy: -246.931 Base-Backbone interact. energy: -0.371 local terms energy: -308.849172 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -70.144 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -865.627028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.627028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.027028 (E_RNA) where: Base-Base interactions energy: -464.378 where: short stacking energy: -231.256 Base-Backbone interact. energy: 1.145 local terms energy: -272.793712 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1664.105019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.105019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.705019 (E_RNA) where: Base-Base interactions energy: -1013.613 where: short stacking energy: -465.103 Base-Backbone interact. energy: 0.439 local terms energy: -465.531281 where: bonds (distance) C4'-P energy: -76.645 bonds (distance) P-C4' energy: -83.924 flat angles C4'-P-C4' energy: -99.408 flat angles P-C4'-P energy: -68.689 tors. eta vs tors. theta energy: -136.865 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1562.374731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.374731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.974731 (E_RNA) where: Base-Base interactions energy: -922.933 where: short stacking energy: -429.573 Base-Backbone interact. energy: -2.578 local terms energy: -442.463898 where: bonds (distance) C4'-P energy: -77.050 bonds (distance) P-C4' energy: -81.048 flat angles C4'-P-C4' energy: -92.421 flat angles P-C4'-P energy: -61.186 tors. eta vs tors. theta energy: -130.760 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1531.838489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.838489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.638489 (E_RNA) where: Base-Base interactions energy: -919.016 where: short stacking energy: -403.102 Base-Backbone interact. energy: 0.017 local terms energy: -443.638669 where: bonds (distance) C4'-P energy: -87.562 bonds (distance) P-C4' energy: -89.809 flat angles C4'-P-C4' energy: -81.917 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -125.812 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1455.620242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.620242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.020242 (E_RNA) where: Base-Base interactions energy: -886.999 where: short stacking energy: -403.240 Base-Backbone interact. energy: -1.146 local terms energy: -419.874516 where: bonds (distance) C4'-P energy: -69.225 bonds (distance) P-C4' energy: -89.668 flat angles C4'-P-C4' energy: -93.437 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -115.651 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1344.379515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.379515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.979515 (E_RNA) where: Base-Base interactions energy: -754.493 where: short stacking energy: -361.640 Base-Backbone interact. energy: -1.143 local terms energy: -430.343314 where: bonds (distance) C4'-P energy: -86.352 bonds (distance) P-C4' energy: -87.395 flat angles C4'-P-C4' energy: -92.961 flat angles P-C4'-P energy: -59.435 tors. eta vs tors. theta energy: -104.201 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1289.799865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.799865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.399865 (E_RNA) where: Base-Base interactions energy: -747.259 where: short stacking energy: -339.022 Base-Backbone interact. energy: -1.296 local terms energy: -382.845474 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -78.284 flat angles C4'-P-C4' energy: -87.263 flat angles P-C4'-P energy: -57.629 tors. eta vs tors. theta energy: -96.246 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1184.108974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.108974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.708974 (E_RNA) where: Base-Base interactions energy: -661.101 where: short stacking energy: -307.659 Base-Backbone interact. energy: 0.472 local terms energy: -374.079770 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -82.972 flat angles C4'-P-C4' energy: -81.851 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -77.042 Dist. restrs. and SS energy: -149.400 (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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1027.151222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.151222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.551222 (E_RNA) where: Base-Base interactions energy: -542.197 where: short stacking energy: -276.505 Base-Backbone interact. energy: -1.389 local terms energy: -326.965936 where: bonds (distance) C4'-P energy: -74.538 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -906.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.917189 (E_RNA) where: Base-Base interactions energy: -489.620 where: short stacking energy: -239.685 Base-Backbone interact. energy: 6.072 local terms energy: -286.368905 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -865.141086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.141086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.141086 (E_RNA) where: Base-Base interactions energy: -458.693 where: short stacking energy: -199.294 Base-Backbone interact. energy: -0.392 local terms energy: -280.055642 where: bonds (distance) C4'-P energy: -75.417 bonds (distance) P-C4' energy: -85.311 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1619.406586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.406586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.006586 (E_RNA) where: Base-Base interactions energy: -972.109 where: short stacking energy: -431.291 Base-Backbone interact. energy: -0.606 local terms energy: -461.292073 where: bonds (distance) C4'-P energy: -94.913 bonds (distance) P-C4' energy: -77.048 flat angles C4'-P-C4' energy: -98.887 flat angles P-C4'-P energy: -58.964 tors. eta vs tors. theta energy: -131.480 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1580.157186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.157186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.157186 (E_RNA) where: Base-Base interactions energy: -960.832 where: short stacking energy: -434.467 Base-Backbone interact. energy: -0.525 local terms energy: -447.800528 where: bonds (distance) C4'-P energy: -85.439 bonds (distance) P-C4' energy: -80.398 flat angles C4'-P-C4' energy: -95.580 flat angles P-C4'-P energy: -60.424 tors. eta vs tors. theta energy: -125.958 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1509.526948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.526948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.326948 (E_RNA) where: Base-Base interactions energy: -887.628 where: short stacking energy: -392.838 Base-Backbone interact. energy: -1.075 local terms energy: -433.624860 where: bonds (distance) C4'-P energy: -83.859 bonds (distance) P-C4' energy: -83.821 flat angles C4'-P-C4' energy: -86.729 flat angles P-C4'-P energy: -65.967 tors. eta vs tors. theta energy: -113.249 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1453.240826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.240826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.240826 (E_RNA) where: Base-Base interactions energy: -894.669 where: short stacking energy: -407.113 Base-Backbone interact. energy: -0.260 local terms energy: -405.312051 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -80.365 flat angles C4'-P-C4' energy: -90.818 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -116.510 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1301.663508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.663508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.463508 (E_RNA) where: Base-Base interactions energy: -751.028 where: short stacking energy: -366.205 Base-Backbone interact. energy: -1.711 local terms energy: -388.724290 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -81.385 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -102.440 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1293.207507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.207507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.007507 (E_RNA) where: Base-Base interactions energy: -754.443 where: short stacking energy: -371.059 Base-Backbone interact. energy: 0.280 local terms energy: -378.844925 where: bonds (distance) C4'-P energy: -69.355 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -82.333 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -95.044 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1187.028448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.028448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.428448 (E_RNA) where: Base-Base interactions energy: -701.772 where: short stacking energy: -314.097 Base-Backbone interact. energy: -2.285 local terms energy: -335.371914 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -82.320 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1043.290659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.290659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.690659 (E_RNA) where: Base-Base interactions energy: -551.769 where: short stacking energy: -244.136 Base-Backbone interact. energy: 0.138 local terms energy: -335.058953 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -87.299 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -69.734 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -923.017930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.017930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.417930 (E_RNA) where: Base-Base interactions energy: -472.969 where: short stacking energy: -237.639 Base-Backbone interact. energy: -1.156 local terms energy: -301.293805 where: bonds (distance) C4'-P energy: -74.274 bonds (distance) P-C4' energy: -68.910 flat angles C4'-P-C4' energy: -67.412 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -852.265503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.265503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.465503 (E_RNA) where: Base-Base interactions energy: -459.010 where: short stacking energy: -225.353 Base-Backbone interact. energy: -0.418 local terms energy: -256.037651 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: -136.800 (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: 110 Temperature: 0.900000 Total energy: -1657.786231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.786231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.786231 (E_RNA) where: Base-Base interactions energy: -997.029 where: short stacking energy: -463.805 Base-Backbone interact. energy: -0.466 local terms energy: -471.291046 where: bonds (distance) C4'-P energy: -83.409 bonds (distance) P-C4' energy: -84.766 flat angles C4'-P-C4' energy: -95.773 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -137.059 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1577.980680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.980680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.180680 (E_RNA) where: Base-Base interactions energy: -953.672 where: short stacking energy: -431.412 Base-Backbone interact. energy: -1.319 local terms energy: -450.189369 where: bonds (distance) C4'-P energy: -85.491 bonds (distance) P-C4' energy: -84.475 flat angles C4'-P-C4' energy: -84.866 flat angles P-C4'-P energy: -65.777 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: -172.800 (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: 110 Temperature: 1.000000 Total energy: -1509.044207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.044207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.444207 (E_RNA) where: Base-Base interactions energy: -863.774 where: short stacking energy: -400.670 Base-Backbone interact. energy: -0.095 local terms energy: -461.574573 where: bonds (distance) C4'-P energy: -81.320 bonds (distance) P-C4' energy: -89.062 flat angles C4'-P-C4' energy: -96.332 flat angles P-C4'-P energy: -69.382 tors. eta vs tors. theta energy: -125.479 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1481.039698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.039698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.239698 (E_RNA) where: Base-Base interactions energy: -916.868 where: short stacking energy: -385.928 Base-Backbone interact. energy: -1.754 local terms energy: -407.618448 where: bonds (distance) C4'-P energy: -68.641 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -94.267 flat angles P-C4'-P energy: -59.337 tors. eta vs tors. theta energy: -109.594 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1331.233117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.233117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.633117 (E_RNA) where: Base-Base interactions energy: -755.405 where: short stacking energy: -348.401 Base-Backbone interact. energy: -0.168 local terms energy: -419.060046 where: bonds (distance) C4'-P energy: -88.058 bonds (distance) P-C4' energy: -86.941 flat angles C4'-P-C4' energy: -80.954 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -106.655 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1245.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.083750 (E_RNA) where: Base-Base interactions energy: -716.774 where: short stacking energy: -322.526 Base-Backbone interact. energy: -1.116 local terms energy: -369.193086 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1173.102948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.902948 (E_RNA) where: Base-Base interactions energy: -687.470 where: short stacking energy: -316.083 Base-Backbone interact. energy: 1.173 local terms energy: -335.606234 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -72.238 flat angles C4'-P-C4' energy: -88.095 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1053.587717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.587717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.587717 (E_RNA) where: Base-Base interactions energy: -564.040 where: short stacking energy: -270.829 Base-Backbone interact. energy: -0.789 local terms energy: -326.759106 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -69.004 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -982.957235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.957235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.957235 (E_RNA) where: Base-Base interactions energy: -530.296 where: short stacking energy: -254.682 Base-Backbone interact. energy: 1.026 local terms energy: -309.687200 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -859.168662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.168662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.368662 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -223.963 Base-Backbone interact. energy: -2.445 local terms energy: -291.922714 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -75.744 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: -127.800 (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: 111 Temperature: 0.900000 Total energy: -1646.083271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.083271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.683271 (E_RNA) where: Base-Base interactions energy: -1006.225 where: short stacking energy: -450.875 Base-Backbone interact. energy: 1.503 local terms energy: -455.961602 where: bonds (distance) C4'-P energy: -83.195 bonds (distance) P-C4' energy: -81.307 flat angles C4'-P-C4' energy: -88.866 flat angles P-C4'-P energy: -66.919 tors. eta vs tors. theta energy: -135.674 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1573.925874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.925874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.925874 (E_RNA) where: Base-Base interactions energy: -951.637 where: short stacking energy: -431.499 Base-Backbone interact. energy: -0.265 local terms energy: -451.024078 where: bonds (distance) C4'-P energy: -79.664 bonds (distance) P-C4' energy: -85.257 flat angles C4'-P-C4' energy: -92.185 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -131.870 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1479.080931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.080931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.680931 (E_RNA) where: Base-Base interactions energy: -847.505 where: short stacking energy: -383.155 Base-Backbone interact. energy: 0.572 local terms energy: -437.748554 where: bonds (distance) C4'-P energy: -87.961 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -80.352 flat angles P-C4'-P energy: -69.652 tors. eta vs tors. theta energy: -129.597 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1466.189636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.189636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.189636 (E_RNA) where: Base-Base interactions energy: -907.591 where: short stacking energy: -392.469 Base-Backbone interact. energy: 0.181 local terms energy: -405.779507 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -79.389 flat angles C4'-P-C4' energy: -89.198 flat angles P-C4'-P energy: -57.988 tors. eta vs tors. theta energy: -110.634 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1318.772154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.772154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.172154 (E_RNA) where: Base-Base interactions energy: -751.798 where: short stacking energy: -369.470 Base-Backbone interact. energy: 0.814 local terms energy: -402.187786 where: bonds (distance) C4'-P energy: -71.692 bonds (distance) P-C4' energy: -83.570 flat angles C4'-P-C4' energy: -87.319 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -104.177 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1284.565430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.565430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.165430 (E_RNA) where: Base-Base interactions energy: -727.343 where: short stacking energy: -369.623 Base-Backbone interact. energy: -0.911 local terms energy: -397.911507 where: bonds (distance) C4'-P energy: -73.877 bonds (distance) P-C4' energy: -83.060 flat angles C4'-P-C4' energy: -83.720 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -104.406 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1185.430376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.430376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.430376 (E_RNA) where: Base-Base interactions energy: -680.027 where: short stacking energy: -320.193 Base-Backbone interact. energy: -2.073 local terms energy: -368.330031 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -77.919 flat angles P-C4'-P energy: -57.050 tors. eta vs tors. theta energy: -92.606 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1055.970941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.970941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.970941 (E_RNA) where: Base-Base interactions energy: -571.260 where: short stacking energy: -259.818 Base-Backbone interact. energy: -0.929 local terms energy: -321.782300 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -79.288 flat angles C4'-P-C4' energy: -79.821 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -984.287963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.287963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.087963 (E_RNA) where: Base-Base interactions energy: -506.165 where: short stacking energy: -222.188 Base-Backbone interact. energy: -1.362 local terms energy: -316.560890 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -57.013 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -846.527137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.527137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.727137 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -189.775 Base-Backbone interact. energy: -1.108 local terms energy: -298.109379 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -81.174 flat angles C4'-P-C4' energy: -72.713 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 0.900000 Total energy: -1646.121136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.121136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.721136 (E_RNA) where: Base-Base interactions energy: -999.283 where: short stacking energy: -466.434 Base-Backbone interact. energy: 3.348 local terms energy: -464.786876 where: bonds (distance) C4'-P energy: -76.722 bonds (distance) P-C4' energy: -88.720 flat angles C4'-P-C4' energy: -97.647 flat angles P-C4'-P energy: -65.686 tors. eta vs tors. theta energy: -136.012 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1574.903014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.903014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.903014 (E_RNA) where: Base-Base interactions energy: -956.045 where: short stacking energy: -427.234 Base-Backbone interact. energy: -0.982 local terms energy: -446.875858 where: bonds (distance) C4'-P energy: -87.662 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -97.596 flat angles P-C4'-P energy: -64.656 tors. eta vs tors. theta energy: -124.983 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1506.876614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.876614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.876614 (E_RNA) where: Base-Base interactions energy: -878.282 where: short stacking energy: -401.504 Base-Backbone interact. energy: 0.389 local terms energy: -430.983547 where: bonds (distance) C4'-P energy: -80.925 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -90.222 flat angles P-C4'-P energy: -63.907 tors. eta vs tors. theta energy: -115.562 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1477.885953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.885953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.285953 (E_RNA) where: Base-Base interactions energy: -897.896 where: short stacking energy: -413.841 Base-Backbone interact. energy: 0.743 local terms energy: -433.132483 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -74.446 flat angles C4'-P-C4' energy: -90.738 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -124.174 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1322.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.613352 (E_RNA) where: Base-Base interactions energy: -740.487 where: short stacking energy: -356.999 Base-Backbone interact. energy: -0.596 local terms energy: -419.529679 where: bonds (distance) C4'-P energy: -77.036 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -93.098 flat angles P-C4'-P energy: -61.224 tors. eta vs tors. theta energy: -116.526 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1285.380558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.380558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.180558 (E_RNA) where: Base-Base interactions energy: -754.863 where: short stacking energy: -341.950 Base-Backbone interact. energy: -1.389 local terms energy: -368.928448 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -86.603 flat angles P-C4'-P energy: -58.944 tors. eta vs tors. theta energy: -90.275 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1200.043572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.043572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.643572 (E_RNA) where: Base-Base interactions energy: -701.250 where: short stacking energy: -330.620 Base-Backbone interact. energy: -1.780 local terms energy: -356.613576 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -82.008 flat angles C4'-P-C4' energy: -77.037 flat angles P-C4'-P energy: -48.826 tors. eta vs tors. theta energy: -90.606 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1055.584662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.584662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.984662 (E_RNA) where: Base-Base interactions energy: -562.949 where: short stacking energy: -272.000 Base-Backbone interact. energy: 0.754 local terms energy: -327.789359 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -67.855 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1007.223477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.223477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.423477 (E_RNA) where: Base-Base interactions energy: -517.964 where: short stacking energy: -252.485 Base-Backbone interact. energy: 0.430 local terms energy: -325.890011 where: bonds (distance) C4'-P energy: -76.788 bonds (distance) P-C4' energy: -75.247 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -865.480829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.480829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.080829 (E_RNA) where: Base-Base interactions energy: -453.902 where: short stacking energy: -226.433 Base-Backbone interact. energy: -1.261 local terms energy: -278.917490 where: bonds (distance) C4'-P energy: -70.424 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1644.194240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.194240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.994240 (E_RNA) where: Base-Base interactions energy: -977.035 where: short stacking energy: -440.711 Base-Backbone interact. energy: 1.289 local terms energy: -481.247977 where: bonds (distance) C4'-P energy: -89.317 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -102.339 flat angles P-C4'-P energy: -73.565 tors. eta vs tors. theta energy: -130.077 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1563.829072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.829072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.629072 (E_RNA) where: Base-Base interactions energy: -910.705 where: short stacking energy: -430.369 Base-Backbone interact. energy: -0.502 local terms energy: -456.422089 where: bonds (distance) C4'-P energy: -83.520 bonds (distance) P-C4' energy: -88.340 flat angles C4'-P-C4' energy: -93.839 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -129.932 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1539.136255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.136255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.936255 (E_RNA) where: Base-Base interactions energy: -935.714 where: short stacking energy: -421.247 Base-Backbone interact. energy: 1.640 local terms energy: -435.862425 where: bonds (distance) C4'-P energy: -73.277 bonds (distance) P-C4' energy: -88.361 flat angles C4'-P-C4' energy: -93.312 flat angles P-C4'-P energy: -58.810 tors. eta vs tors. theta energy: -122.103 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1462.110344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.110344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.510344 (E_RNA) where: Base-Base interactions energy: -875.861 where: short stacking energy: -383.885 Base-Backbone interact. energy: -0.841 local terms energy: -428.808914 where: bonds (distance) C4'-P energy: -77.612 bonds (distance) P-C4' energy: -85.719 flat angles C4'-P-C4' energy: -92.187 flat angles P-C4'-P energy: -59.949 tors. eta vs tors. theta energy: -113.343 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1326.096303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.096303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.296303 (E_RNA) where: Base-Base interactions energy: -762.308 where: short stacking energy: -374.369 Base-Backbone interact. energy: -0.600 local terms energy: -399.388567 where: bonds (distance) C4'-P energy: -76.834 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -89.831 flat angles P-C4'-P energy: -57.107 tors. eta vs tors. theta energy: -116.043 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1275.868122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.868122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.868122 (E_RNA) where: Base-Base interactions energy: -727.368 where: short stacking energy: -344.138 Base-Backbone interact. energy: -2.797 local terms energy: -383.702601 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -79.679 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -96.207 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1192.448853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.448853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.248853 (E_RNA) where: Base-Base interactions energy: -679.518 where: short stacking energy: -321.202 Base-Backbone interact. energy: -1.349 local terms energy: -369.381873 where: bonds (distance) C4'-P energy: -79.524 bonds (distance) P-C4' energy: -76.080 flat angles C4'-P-C4' energy: -86.333 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -87.263 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1041.612872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.612872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.612872 (E_RNA) where: Base-Base interactions energy: -579.121 where: short stacking energy: -253.366 Base-Backbone interact. energy: -2.165 local terms energy: -307.327136 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -77.840 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1058.132555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.132555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.532555 (E_RNA) where: Base-Base interactions energy: -585.811 where: short stacking energy: -262.204 Base-Backbone interact. energy: -0.283 local terms energy: -306.438642 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -69.865 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -58.460 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -844.116076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.116076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.716076 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -206.006 Base-Backbone interact. energy: 3.976 local terms energy: -301.298199 where: bonds (distance) C4'-P energy: -87.608 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1617.387383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.387383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.787383 (E_RNA) where: Base-Base interactions energy: -975.683 where: short stacking energy: -453.167 Base-Backbone interact. energy: -1.299 local terms energy: -456.806283 where: bonds (distance) C4'-P energy: -77.382 bonds (distance) P-C4' energy: -81.807 flat angles C4'-P-C4' energy: -98.309 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -131.154 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1518.870953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.870953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.870953 (E_RNA) where: Base-Base interactions energy: -885.380 where: short stacking energy: -414.267 Base-Backbone interact. energy: -1.511 local terms energy: -433.979964 where: bonds (distance) C4'-P energy: -82.969 bonds (distance) P-C4' energy: -89.612 flat angles C4'-P-C4' energy: -84.795 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -124.538 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1534.074297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.074297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.274297 (E_RNA) where: Base-Base interactions energy: -934.225 where: short stacking energy: -406.431 Base-Backbone interact. energy: 1.273 local terms energy: -428.322098 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -95.069 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -117.550 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1489.846164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.846164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.646164 (E_RNA) where: Base-Base interactions energy: -908.740 where: short stacking energy: -421.935 Base-Backbone interact. energy: 0.482 local terms energy: -430.388427 where: bonds (distance) C4'-P energy: -90.802 bonds (distance) P-C4' energy: -70.078 flat angles C4'-P-C4' energy: -84.818 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -128.014 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1294.951474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.951474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.351474 (E_RNA) where: Base-Base interactions energy: -737.953 where: short stacking energy: -319.607 Base-Backbone interact. energy: -1.343 local terms energy: -390.055765 where: bonds (distance) C4'-P energy: -84.697 bonds (distance) P-C4' energy: -82.100 flat angles C4'-P-C4' energy: -80.138 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -89.524 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1282.871494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.871494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.071494 (E_RNA) where: Base-Base interactions energy: -743.889 where: short stacking energy: -354.107 Base-Backbone interact. energy: -1.809 local terms energy: -373.373316 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -87.925 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -99.065 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1207.018662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.018662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.418662 (E_RNA) where: Base-Base interactions energy: -703.087 where: short stacking energy: -331.818 Base-Backbone interact. energy: -1.523 local terms energy: -363.808820 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -82.125 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1035.421483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.421483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.621483 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -242.041 Base-Backbone interact. energy: 1.409 local terms energy: -329.472484 where: bonds (distance) C4'-P energy: -72.294 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -57.592 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1077.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.897172 (E_RNA) where: Base-Base interactions energy: -597.193 where: short stacking energy: -252.096 Base-Backbone interact. energy: -0.378 local terms energy: -319.326144 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -72.201 flat angles C4'-P-C4' energy: -73.038 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -881.177201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.177201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.177201 (E_RNA) where: Base-Base interactions energy: -452.790 where: short stacking energy: -224.053 Base-Backbone interact. energy: -2.038 local terms energy: -291.348977 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -78.361 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1673.716210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.716210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.516210 (E_RNA) where: Base-Base interactions energy: -984.504 where: short stacking energy: -450.205 Base-Backbone interact. energy: -0.617 local terms energy: -501.396102 where: bonds (distance) C4'-P energy: -100.714 bonds (distance) P-C4' energy: -89.563 flat angles C4'-P-C4' energy: -99.733 flat angles P-C4'-P energy: -70.519 tors. eta vs tors. theta energy: -140.867 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1550.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.153518 (E_RNA) where: Base-Base interactions energy: -905.031 where: short stacking energy: -434.383 Base-Backbone interact. energy: 0.177 local terms energy: -449.299428 where: bonds (distance) C4'-P energy: -81.517 bonds (distance) P-C4' energy: -84.420 flat angles C4'-P-C4' energy: -96.876 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -127.537 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1495.325561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.325561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.525561 (E_RNA) where: Base-Base interactions energy: -903.004 where: short stacking energy: -425.015 Base-Backbone interact. energy: 0.256 local terms energy: -428.777881 where: bonds (distance) C4'-P energy: -89.516 bonds (distance) P-C4' energy: -80.472 flat angles C4'-P-C4' energy: -83.106 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -125.309 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1478.080804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.080804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.680804 (E_RNA) where: Base-Base interactions energy: -883.298 where: short stacking energy: -391.537 Base-Backbone interact. energy: -1.662 local terms energy: -443.720142 where: bonds (distance) C4'-P energy: -81.059 bonds (distance) P-C4' energy: -86.343 flat angles C4'-P-C4' energy: -93.648 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -122.971 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1317.980996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.980996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.380996 (E_RNA) where: Base-Base interactions energy: -750.105 where: short stacking energy: -342.990 Base-Backbone interact. energy: 0.067 local terms energy: -402.343228 where: bonds (distance) C4'-P energy: -71.953 bonds (distance) P-C4' energy: -88.522 flat angles C4'-P-C4' energy: -86.020 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -101.668 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1219.049177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.049177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.249177 (E_RNA) where: Base-Base interactions energy: -684.317 where: short stacking energy: -315.144 Base-Backbone interact. energy: -4.078 local terms energy: -366.853794 where: bonds (distance) C4'-P energy: -76.619 bonds (distance) P-C4' energy: -83.733 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1128.045931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.045931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.845931 (E_RNA) where: Base-Base interactions energy: -653.199 where: short stacking energy: -314.136 Base-Backbone interact. energy: -1.480 local terms energy: -331.166902 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1057.735871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.735871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.735871 (E_RNA) where: Base-Base interactions energy: -574.778 where: short stacking energy: -266.774 Base-Backbone interact. energy: -1.771 local terms energy: -319.186271 where: bonds (distance) C4'-P energy: -69.259 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1081.808840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.808840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.208840 (E_RNA) where: Base-Base interactions energy: -594.203 where: short stacking energy: -273.953 Base-Backbone interact. energy: -1.397 local terms energy: -320.609689 where: bonds (distance) C4'-P energy: -68.671 bonds (distance) P-C4' energy: -72.436 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -834.708404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.708404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.308404 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -218.426 Base-Backbone interact. energy: -0.853 local terms energy: -283.734539 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1673.664566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.664566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.064566 (E_RNA) where: Base-Base interactions energy: -999.231 where: short stacking energy: -441.022 Base-Backbone interact. energy: -1.215 local terms energy: -489.618392 where: bonds (distance) C4'-P energy: -92.422 bonds (distance) P-C4' energy: -87.800 flat angles C4'-P-C4' energy: -103.320 flat angles P-C4'-P energy: -66.905 tors. eta vs tors. theta energy: -139.172 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1536.745999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.745999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.945999 (E_RNA) where: Base-Base interactions energy: -911.974 where: short stacking energy: -417.896 Base-Backbone interact. energy: -1.924 local terms energy: -423.048532 where: bonds (distance) C4'-P energy: -78.165 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -82.570 flat angles P-C4'-P energy: -57.922 tors. eta vs tors. theta energy: -131.039 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1497.038862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.038862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.238862 (E_RNA) where: Base-Base interactions energy: -889.840 where: short stacking energy: -395.998 Base-Backbone interact. energy: -1.429 local terms energy: -441.969973 where: bonds (distance) C4'-P energy: -89.362 bonds (distance) P-C4' energy: -82.385 flat angles C4'-P-C4' energy: -91.996 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -124.552 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1476.154203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.154203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.354203 (E_RNA) where: Base-Base interactions energy: -917.506 where: short stacking energy: -407.953 Base-Backbone interact. energy: -0.867 local terms energy: -402.981578 where: bonds (distance) C4'-P energy: -73.362 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -105.227 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1323.614109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.614109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.014109 (E_RNA) where: Base-Base interactions energy: -779.409 where: short stacking energy: -373.213 Base-Backbone interact. energy: -3.491 local terms energy: -384.114757 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -75.754 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: -101.400 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1257.654413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.654413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.054413 (E_RNA) where: Base-Base interactions energy: -710.600 where: short stacking energy: -324.511 Base-Backbone interact. energy: 1.478 local terms energy: -382.932539 where: bonds (distance) C4'-P energy: -83.587 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -89.146 flat angles P-C4'-P energy: -54.106 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1058.904694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.904694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.304694 (E_RNA) where: Base-Base interactions energy: -572.541 where: short stacking energy: -269.466 Base-Backbone interact. energy: -2.090 local terms energy: -345.673778 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -79.685 flat angles C4'-P-C4' energy: -83.881 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1088.574387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.574387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.374387 (E_RNA) where: Base-Base interactions energy: -588.561 where: short stacking energy: -306.716 Base-Backbone interact. energy: -0.651 local terms energy: -339.162611 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -71.510 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1086.300034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.300034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.700034 (E_RNA) where: Base-Base interactions energy: -585.405 where: short stacking energy: -269.434 Base-Backbone interact. energy: 0.362 local terms energy: -335.657805 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -81.284 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -79.064 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -851.364893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.364893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.964893 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -189.656 Base-Backbone interact. energy: 1.987 local terms energy: -294.826223 where: bonds (distance) C4'-P energy: -74.657 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -68.656 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1614.127080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.127080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.327080 (E_RNA) where: Base-Base interactions energy: -948.819 where: short stacking energy: -437.302 Base-Backbone interact. energy: 0.641 local terms energy: -484.149919 where: bonds (distance) C4'-P energy: -88.196 bonds (distance) P-C4' energy: -99.336 flat angles C4'-P-C4' energy: -100.128 flat angles P-C4'-P energy: -72.682 tors. eta vs tors. theta energy: -123.808 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1578.599770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.599770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.599770 (E_RNA) where: Base-Base interactions energy: -923.315 where: short stacking energy: -436.548 Base-Backbone interact. energy: -0.793 local terms energy: -456.491447 where: bonds (distance) C4'-P energy: -81.358 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -95.116 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -128.668 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1523.496027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.496027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.096027 (E_RNA) where: Base-Base interactions energy: -892.454 where: short stacking energy: -398.621 Base-Backbone interact. energy: 0.126 local terms energy: -463.767918 where: bonds (distance) C4'-P energy: -95.985 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -100.497 flat angles P-C4'-P energy: -75.950 tors. eta vs tors. theta energy: -119.145 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1447.296300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.296300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.096300 (E_RNA) where: Base-Base interactions energy: -865.567 where: short stacking energy: -375.329 Base-Backbone interact. energy: 0.572 local terms energy: -431.101876 where: bonds (distance) C4'-P energy: -79.315 bonds (distance) P-C4' energy: -76.257 flat angles C4'-P-C4' energy: -101.813 flat angles P-C4'-P energy: -60.581 tors. eta vs tors. theta energy: -113.136 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1335.235028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.235028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.435028 (E_RNA) where: Base-Base interactions energy: -766.169 where: short stacking energy: -344.527 Base-Backbone interact. energy: -2.219 local terms energy: -403.046154 where: bonds (distance) C4'-P energy: -81.740 bonds (distance) P-C4' energy: -82.821 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -102.676 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1232.210867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.210867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.010867 (E_RNA) where: Base-Base interactions energy: -708.381 where: short stacking energy: -315.209 Base-Backbone interact. energy: -2.540 local terms energy: -361.089475 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -69.087 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -90.749 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1031.408970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.408970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.808970 (E_RNA) where: Base-Base interactions energy: -545.539 where: short stacking energy: -255.199 Base-Backbone interact. energy: 0.498 local terms energy: -347.767747 where: bonds (distance) C4'-P energy: -74.418 bonds (distance) P-C4' energy: -86.750 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1100.024032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.024032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.224032 (E_RNA) where: Base-Base interactions energy: -587.006 where: short stacking energy: -279.709 Base-Backbone interact. energy: -0.827 local terms energy: -357.390844 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -69.944 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1036.604440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.604440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.804440 (E_RNA) where: Base-Base interactions energy: -551.588 where: short stacking energy: -274.917 Base-Backbone interact. energy: -1.371 local terms energy: -328.845451 where: bonds (distance) C4'-P energy: -72.747 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -871.876340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.876340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.076340 (E_RNA) where: Base-Base interactions energy: -449.196 where: short stacking energy: -225.511 Base-Backbone interact. energy: -1.609 local terms energy: -293.271250 where: bonds (distance) C4'-P energy: -61.911 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: -127.800 (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: 118 Temperature: 0.900000 Total energy: -1658.837710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.837710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.237710 (E_RNA) where: Base-Base interactions energy: -1013.322 where: short stacking energy: -460.359 Base-Backbone interact. energy: -2.017 local terms energy: -459.898254 where: bonds (distance) C4'-P energy: -80.473 bonds (distance) P-C4' energy: -83.618 flat angles C4'-P-C4' energy: -101.141 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -134.951 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1549.574956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.574956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.174956 (E_RNA) where: Base-Base interactions energy: -901.278 where: short stacking energy: -415.297 Base-Backbone interact. energy: -2.594 local terms energy: -451.303196 where: bonds (distance) C4'-P energy: -85.567 bonds (distance) P-C4' energy: -84.845 flat angles C4'-P-C4' energy: -94.879 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -123.816 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1520.574537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.574537 (E_RNA) where: Base-Base interactions energy: -901.009 where: short stacking energy: -391.952 Base-Backbone interact. energy: -0.862 local terms energy: -447.702752 where: bonds (distance) C4'-P energy: -79.344 bonds (distance) P-C4' energy: -91.559 flat angles C4'-P-C4' energy: -82.835 flat angles P-C4'-P energy: -64.421 tors. eta vs tors. theta energy: -129.542 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1466.061770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.061770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.861770 (E_RNA) where: Base-Base interactions energy: -872.881 where: short stacking energy: -384.692 Base-Backbone interact. energy: -0.030 local terms energy: -441.951111 where: bonds (distance) C4'-P energy: -86.526 bonds (distance) P-C4' energy: -82.906 flat angles C4'-P-C4' energy: -96.467 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -118.820 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1334.001987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.001987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.201987 (E_RNA) where: Base-Base interactions energy: -760.086 where: short stacking energy: -383.300 Base-Backbone interact. energy: -1.732 local terms energy: -417.384265 where: bonds (distance) C4'-P energy: -81.993 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -97.288 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -113.738 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1242.338906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.338906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.738906 (E_RNA) where: Base-Base interactions energy: -705.967 where: short stacking energy: -335.358 Base-Backbone interact. energy: 2.150 local terms energy: -372.922009 where: bonds (distance) C4'-P energy: -78.540 bonds (distance) P-C4' energy: -77.244 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1154.888627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.888627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.488627 (E_RNA) where: Base-Base interactions energy: -617.856 where: short stacking energy: -297.405 Base-Backbone interact. energy: -1.742 local terms energy: -376.890090 where: bonds (distance) C4'-P energy: -79.695 bonds (distance) P-C4' energy: -82.258 flat angles C4'-P-C4' energy: -79.410 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1016.319879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.319879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.319879 (E_RNA) where: Base-Base interactions energy: -525.652 where: short stacking energy: -241.410 Base-Backbone interact. energy: 0.286 local terms energy: -355.953595 where: bonds (distance) C4'-P energy: -73.867 bonds (distance) P-C4' energy: -77.516 flat angles C4'-P-C4' energy: -81.113 flat angles P-C4'-P energy: -65.464 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1062.899982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.899982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.099982 (E_RNA) where: Base-Base interactions energy: -590.164 where: short stacking energy: -277.866 Base-Backbone interact. energy: 1.459 local terms energy: -319.395051 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -82.038 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -805.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.345799 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -210.965 Base-Backbone interact. energy: 4.857 local terms energy: -271.364993 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1643.288631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.288631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.088631 (E_RNA) where: Base-Base interactions energy: -983.647 where: short stacking energy: -434.757 Base-Backbone interact. energy: 0.575 local terms energy: -473.017226 where: bonds (distance) C4'-P energy: -85.956 bonds (distance) P-C4' energy: -84.185 flat angles C4'-P-C4' energy: -104.522 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -139.215 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1529.525667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.525667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.925667 (E_RNA) where: Base-Base interactions energy: -916.900 where: short stacking energy: -412.468 Base-Backbone interact. energy: -1.395 local terms energy: -445.630668 where: bonds (distance) C4'-P energy: -73.245 bonds (distance) P-C4' energy: -84.059 flat angles C4'-P-C4' energy: -94.870 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -125.852 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1506.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.207493 (E_RNA) where: Base-Base interactions energy: -861.204 where: short stacking energy: -390.645 Base-Backbone interact. energy: -4.183 local terms energy: -444.820077 where: bonds (distance) C4'-P energy: -82.101 bonds (distance) P-C4' energy: -87.573 flat angles C4'-P-C4' energy: -96.538 flat angles P-C4'-P energy: -58.022 tors. eta vs tors. theta energy: -120.586 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1489.150124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.150124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.350124 (E_RNA) where: Base-Base interactions energy: -896.113 where: short stacking energy: -396.613 Base-Backbone interact. energy: 0.430 local terms energy: -438.666973 where: bonds (distance) C4'-P energy: -82.511 bonds (distance) P-C4' energy: -80.349 flat angles C4'-P-C4' energy: -89.695 flat angles P-C4'-P energy: -65.699 tors. eta vs tors. theta energy: -120.413 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1324.772466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.772466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.572466 (E_RNA) where: Base-Base interactions energy: -762.159 where: short stacking energy: -367.491 Base-Backbone interact. energy: -1.543 local terms energy: -400.870890 where: bonds (distance) C4'-P energy: -83.620 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -86.302 flat angles P-C4'-P energy: -65.093 tors. eta vs tors. theta energy: -97.574 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1276.222313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.222313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.622313 (E_RNA) where: Base-Base interactions energy: -702.521 where: short stacking energy: -331.808 Base-Backbone interact. energy: -1.663 local terms energy: -406.437837 where: bonds (distance) C4'-P energy: -80.401 bonds (distance) P-C4' energy: -82.935 flat angles C4'-P-C4' energy: -86.345 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -93.291 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1175.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.902235 (E_RNA) where: Base-Base interactions energy: -651.776 where: short stacking energy: -314.263 Base-Backbone interact. energy: -1.948 local terms energy: -361.178269 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -76.870 flat angles C4'-P-C4' energy: -80.219 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -85.666 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1087.323244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.323244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.323244 (E_RNA) where: Base-Base interactions energy: -600.091 where: short stacking energy: -278.864 Base-Backbone interact. energy: -0.175 local terms energy: -325.057980 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -82.055 flat angles C4'-P-C4' energy: -71.864 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: -162.000 (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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -937.597515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.597515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.397515 (E_RNA) where: Base-Base interactions energy: -490.958 where: short stacking energy: -241.490 Base-Backbone interact. energy: -0.677 local terms energy: -312.762684 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -866.377747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.377747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.777747 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -223.455 Base-Backbone interact. energy: -0.558 local terms energy: -297.448215 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1647.082136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.082136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.882136 (E_RNA) where: Base-Base interactions energy: -986.007 where: short stacking energy: -437.163 Base-Backbone interact. energy: -1.403 local terms energy: -472.472650 where: bonds (distance) C4'-P energy: -76.020 bonds (distance) P-C4' energy: -91.812 flat angles C4'-P-C4' energy: -104.926 flat angles P-C4'-P energy: -71.334 tors. eta vs tors. theta energy: -128.381 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1540.844206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.844206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.844206 (E_RNA) where: Base-Base interactions energy: -917.194 where: short stacking energy: -421.409 Base-Backbone interact. energy: -1.337 local terms energy: -451.313876 where: bonds (distance) C4'-P energy: -81.854 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -95.534 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -126.702 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1529.665556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.665556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.465556 (E_RNA) where: Base-Base interactions energy: -921.427 where: short stacking energy: -414.310 Base-Backbone interact. energy: -1.381 local terms energy: -455.656987 where: bonds (distance) C4'-P energy: -82.943 bonds (distance) P-C4' energy: -91.324 flat angles C4'-P-C4' energy: -100.107 flat angles P-C4'-P energy: -56.806 tors. eta vs tors. theta energy: -124.477 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1464.343208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.343208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.143208 (E_RNA) where: Base-Base interactions energy: -851.096 where: short stacking energy: -381.863 Base-Backbone interact. energy: -1.366 local terms energy: -415.681156 where: bonds (distance) C4'-P energy: -71.225 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -66.387 tors. eta vs tors. theta energy: -117.228 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1299.147330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.947330 (E_RNA) where: Base-Base interactions energy: -734.807 where: short stacking energy: -367.400 Base-Backbone interact. energy: -2.997 local terms energy: -401.142796 where: bonds (distance) C4'-P energy: -74.496 bonds (distance) P-C4' energy: -80.470 flat angles C4'-P-C4' energy: -84.880 flat angles P-C4'-P energy: -57.967 tors. eta vs tors. theta energy: -103.329 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1289.796871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.796871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.796871 (E_RNA) where: Base-Base interactions energy: -708.604 where: short stacking energy: -344.388 Base-Backbone interact. energy: -1.321 local terms energy: -417.871652 where: bonds (distance) C4'-P energy: -80.913 bonds (distance) P-C4' energy: -83.265 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -68.200 tors. eta vs tors. theta energy: -102.927 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1117.846080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.846080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.046080 (E_RNA) where: Base-Base interactions energy: -595.554 where: short stacking energy: -280.089 Base-Backbone interact. energy: -2.262 local terms energy: -356.230177 where: bonds (distance) C4'-P energy: -73.253 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -79.447 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1092.121728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.121728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.721728 (E_RNA) where: Base-Base interactions energy: -601.076 where: short stacking energy: -272.051 Base-Backbone interact. energy: -1.722 local terms energy: -330.923097 where: bonds (distance) C4'-P energy: -71.111 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -840.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.235398 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -187.345 Base-Backbone interact. energy: -2.017 local terms energy: -309.245627 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -80.523 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -920.879868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.879868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.279868 (E_RNA) where: Base-Base interactions energy: -492.383 where: short stacking energy: -231.791 Base-Backbone interact. energy: -1.434 local terms energy: -297.462437 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -74.694 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1652.185997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.185997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.385997 (E_RNA) where: Base-Base interactions energy: -990.064 where: short stacking energy: -446.580 Base-Backbone interact. energy: -0.054 local terms energy: -480.267469 where: bonds (distance) C4'-P energy: -89.631 bonds (distance) P-C4' energy: -84.459 flat angles C4'-P-C4' energy: -105.285 flat angles P-C4'-P energy: -67.538 tors. eta vs tors. theta energy: -133.355 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1549.434335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.434335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.434335 (E_RNA) where: Base-Base interactions energy: -910.790 where: short stacking energy: -415.319 Base-Backbone interact. energy: -2.017 local terms energy: -465.627363 where: bonds (distance) C4'-P energy: -92.109 bonds (distance) P-C4' energy: -85.569 flat angles C4'-P-C4' energy: -96.291 flat angles P-C4'-P energy: -66.403 tors. eta vs tors. theta energy: -125.256 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1537.172809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.172809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.372809 (E_RNA) where: Base-Base interactions energy: -946.829 where: short stacking energy: -423.500 Base-Backbone interact. energy: -0.355 local terms energy: -444.188629 where: bonds (distance) C4'-P energy: -88.717 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -95.792 flat angles P-C4'-P energy: -60.916 tors. eta vs tors. theta energy: -122.412 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1459.312248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.312248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.112248 (E_RNA) where: Base-Base interactions energy: -838.889 where: short stacking energy: -384.179 Base-Backbone interact. energy: -1.755 local terms energy: -422.468287 where: bonds (distance) C4'-P energy: -73.454 bonds (distance) P-C4' energy: -85.209 flat angles C4'-P-C4' energy: -88.712 flat angles P-C4'-P energy: -59.014 tors. eta vs tors. theta energy: -116.080 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1282.661830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.061830 (E_RNA) where: Base-Base interactions energy: -715.304 where: short stacking energy: -339.894 Base-Backbone interact. energy: 0.832 local terms energy: -402.589367 where: bonds (distance) C4'-P energy: -73.281 bonds (distance) P-C4' energy: -84.704 flat angles C4'-P-C4' energy: -86.720 flat angles P-C4'-P energy: -59.040 tors. eta vs tors. theta energy: -98.844 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1281.667315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.667315 (E_RNA) where: Base-Base interactions energy: -739.155 where: short stacking energy: -337.980 Base-Backbone interact. energy: 1.573 local terms energy: -382.084892 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -82.231 flat angles C4'-P-C4' energy: -83.270 flat angles P-C4'-P energy: -60.375 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1135.124758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.124758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.324758 (E_RNA) where: Base-Base interactions energy: -614.170 where: short stacking energy: -295.629 Base-Backbone interact. energy: -0.899 local terms energy: -356.256455 where: bonds (distance) C4'-P energy: -81.680 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1083.743931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.743931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.943931 (E_RNA) where: Base-Base interactions energy: -614.130 where: short stacking energy: -274.639 Base-Backbone interact. energy: -1.104 local terms energy: -304.710646 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -845.481873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.481873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.081873 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -182.799 Base-Backbone interact. energy: 0.410 local terms energy: -292.190100 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -63.864 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -955.123672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.123672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.923672 (E_RNA) where: Base-Base interactions energy: -493.785 where: short stacking energy: -234.839 Base-Backbone interact. energy: -0.703 local terms energy: -327.435199 where: bonds (distance) C4'-P energy: -67.365 bonds (distance) P-C4' energy: -78.859 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1627.512412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.512412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.312412 (E_RNA) where: Base-Base interactions energy: -982.012 where: short stacking energy: -444.043 Base-Backbone interact. energy: -1.587 local terms energy: -456.713988 where: bonds (distance) C4'-P energy: -80.038 bonds (distance) P-C4' energy: -85.383 flat angles C4'-P-C4' energy: -93.591 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -131.617 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1547.198759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.198759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.998759 (E_RNA) where: Base-Base interactions energy: -921.640 where: short stacking energy: -405.647 Base-Backbone interact. energy: -0.611 local terms energy: -455.748152 where: bonds (distance) C4'-P energy: -83.320 bonds (distance) P-C4' energy: -85.854 flat angles C4'-P-C4' energy: -96.595 flat angles P-C4'-P energy: -64.677 tors. eta vs tors. theta energy: -125.303 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1523.453107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.453107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.853107 (E_RNA) where: Base-Base interactions energy: -919.021 where: short stacking energy: -404.332 Base-Backbone interact. energy: -0.327 local terms energy: -447.504752 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -90.025 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -124.042 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1476.967479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.967479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.167479 (E_RNA) where: Base-Base interactions energy: -851.597 where: short stacking energy: -394.607 Base-Backbone interact. energy: -1.692 local terms energy: -432.879265 where: bonds (distance) C4'-P energy: -88.789 bonds (distance) P-C4' energy: -87.770 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -111.557 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1284.488267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.488267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.088267 (E_RNA) where: Base-Base interactions energy: -732.904 where: short stacking energy: -349.486 Base-Backbone interact. energy: 1.569 local terms energy: -385.753041 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -82.489 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -98.345 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1311.922411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.922411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.722411 (E_RNA) where: Base-Base interactions energy: -747.860 where: short stacking energy: -345.202 Base-Backbone interact. energy: -1.763 local terms energy: -402.099271 where: bonds (distance) C4'-P energy: -78.107 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -96.490 flat angles P-C4'-P energy: -61.442 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1196.633441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.633441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.233441 (E_RNA) where: Base-Base interactions energy: -661.769 where: short stacking energy: -321.177 Base-Backbone interact. energy: 1.236 local terms energy: -377.700440 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -85.707 flat angles C4'-P-C4' energy: -84.615 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -82.208 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1159.764849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.764849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.964849 (E_RNA) where: Base-Base interactions energy: -647.773 where: short stacking energy: -320.331 Base-Backbone interact. energy: -1.410 local terms energy: -346.781926 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -83.724 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -923.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.968277 (E_RNA) where: Base-Base interactions energy: -475.679 where: short stacking energy: -215.126 Base-Backbone interact. energy: 4.139 local terms energy: -313.428047 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -71.427 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -859.093060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.093060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.293060 (E_RNA) where: Base-Base interactions energy: -460.394 where: short stacking energy: -230.233 Base-Backbone interact. energy: 0.565 local terms energy: -253.464767 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: -145.800 (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: 123 Temperature: 0.900000 Total energy: -1642.847574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.847574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.247574 (E_RNA) where: Base-Base interactions energy: -981.572 where: short stacking energy: -442.496 Base-Backbone interact. energy: -2.021 local terms energy: -475.654660 where: bonds (distance) C4'-P energy: -88.289 bonds (distance) P-C4' energy: -94.052 flat angles C4'-P-C4' energy: -99.061 flat angles P-C4'-P energy: -67.975 tors. eta vs tors. theta energy: -126.278 Dist. restrs. and SS energy: -183.600 (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: 123 Temperature: 0.950000 Total energy: -1545.079273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.079273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.879273 (E_RNA) where: Base-Base interactions energy: -926.565 where: short stacking energy: -421.066 Base-Backbone interact. energy: -3.163 local terms energy: -455.151532 where: bonds (distance) C4'-P energy: -90.853 bonds (distance) P-C4' energy: -74.559 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -64.987 tors. eta vs tors. theta energy: -131.484 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1512.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.652899 (E_RNA) where: Base-Base interactions energy: -918.430 where: short stacking energy: -429.529 Base-Backbone interact. energy: -1.355 local terms energy: -433.868095 where: bonds (distance) C4'-P energy: -83.298 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -61.185 tors. eta vs tors. theta energy: -121.735 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1445.624324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.624324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.624324 (E_RNA) where: Base-Base interactions energy: -825.639 where: short stacking energy: -407.349 Base-Backbone interact. energy: -1.353 local terms energy: -429.631717 where: bonds (distance) C4'-P energy: -76.811 bonds (distance) P-C4' energy: -80.699 flat angles C4'-P-C4' energy: -84.908 flat angles P-C4'-P energy: -64.397 tors. eta vs tors. theta energy: -122.816 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1359.267640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.267640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.267640 (E_RNA) where: Base-Base interactions energy: -796.037 where: short stacking energy: -361.930 Base-Backbone interact. energy: -1.337 local terms energy: -390.894149 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -72.473 flat angles C4'-P-C4' energy: -94.665 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -92.039 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1322.045179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.045179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.045179 (E_RNA) where: Base-Base interactions energy: -764.691 where: short stacking energy: -328.811 Base-Backbone interact. energy: 5.601 local terms energy: -391.954680 where: bonds (distance) C4'-P energy: -79.679 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -85.314 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -96.465 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1188.971397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.971397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.171397 (E_RNA) where: Base-Base interactions energy: -661.450 where: short stacking energy: -308.913 Base-Backbone interact. energy: -1.689 local terms energy: -362.031789 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -70.504 flat angles C4'-P-C4' energy: -88.156 flat angles P-C4'-P energy: -58.328 tors. eta vs tors. theta energy: -76.965 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1119.276437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.276437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.676437 (E_RNA) where: Base-Base interactions energy: -606.015 where: short stacking energy: -286.107 Base-Backbone interact. energy: -1.552 local terms energy: -355.108580 where: bonds (distance) C4'-P energy: -72.601 bonds (distance) P-C4' energy: -84.941 flat angles C4'-P-C4' energy: -86.695 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -936.059501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.059501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.259501 (E_RNA) where: Base-Base interactions energy: -506.221 where: short stacking energy: -241.424 Base-Backbone interact. energy: -1.397 local terms energy: -291.642100 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -88.271 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -982.183196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.183196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.783196 (E_RNA) where: Base-Base interactions energy: -546.150 where: short stacking energy: -251.240 Base-Backbone interact. energy: -0.677 local terms energy: -276.955420 where: bonds (distance) C4'-P energy: -68.430 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1616.815888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.815888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.415888 (E_RNA) where: Base-Base interactions energy: -957.200 where: short stacking energy: -447.403 Base-Backbone interact. energy: -0.199 local terms energy: -474.016933 where: bonds (distance) C4'-P energy: -88.450 bonds (distance) P-C4' energy: -86.994 flat angles C4'-P-C4' energy: -100.460 flat angles P-C4'-P energy: -69.596 tors. eta vs tors. theta energy: -128.516 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1552.764286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.764286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.564286 (E_RNA) where: Base-Base interactions energy: -910.239 where: short stacking energy: -411.256 Base-Backbone interact. energy: -1.957 local terms energy: -480.368290 where: bonds (distance) C4'-P energy: -78.404 bonds (distance) P-C4' energy: -91.455 flat angles C4'-P-C4' energy: -102.616 flat angles P-C4'-P energy: -71.493 tors. eta vs tors. theta energy: -136.401 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1510.415217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.415217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.615217 (E_RNA) where: Base-Base interactions energy: -889.762 where: short stacking energy: -402.909 Base-Backbone interact. energy: -1.461 local terms energy: -464.392663 where: bonds (distance) C4'-P energy: -83.823 bonds (distance) P-C4' energy: -79.120 flat angles C4'-P-C4' energy: -95.027 flat angles P-C4'-P energy: -81.979 tors. eta vs tors. theta energy: -124.444 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1461.055500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.055500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.855500 (E_RNA) where: Base-Base interactions energy: -835.318 where: short stacking energy: -400.600 Base-Backbone interact. energy: -0.855 local terms energy: -437.682661 where: bonds (distance) C4'-P energy: -75.714 bonds (distance) P-C4' energy: -86.461 flat angles C4'-P-C4' energy: -82.366 flat angles P-C4'-P energy: -71.265 tors. eta vs tors. theta energy: -121.876 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1347.788281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.788281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.788281 (E_RNA) where: Base-Base interactions energy: -796.369 where: short stacking energy: -354.517 Base-Backbone interact. energy: -3.007 local terms energy: -377.411326 where: bonds (distance) C4'-P energy: -76.639 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -88.164 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -95.398 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1328.506511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.506511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.506511 (E_RNA) where: Base-Base interactions energy: -780.947 where: short stacking energy: -359.684 Base-Backbone interact. energy: -1.089 local terms energy: -384.470661 where: bonds (distance) C4'-P energy: -80.280 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -99.283 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1141.347423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.347423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.747423 (E_RNA) where: Base-Base interactions energy: -626.917 where: short stacking energy: -294.270 Base-Backbone interact. energy: -0.042 local terms energy: -357.787604 where: bonds (distance) C4'-P energy: -78.070 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -77.408 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1106.284368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.284368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.484368 (E_RNA) where: Base-Base interactions energy: -622.033 where: short stacking energy: -272.235 Base-Backbone interact. energy: 0.057 local terms energy: -329.508420 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1016.728336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.728336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.928336 (E_RNA) where: Base-Base interactions energy: -542.672 where: short stacking energy: -230.899 Base-Backbone interact. energy: -0.640 local terms energy: -318.616860 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -81.406 flat angles C4'-P-C4' energy: -79.372 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -941.444807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.444807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.244807 (E_RNA) where: Base-Base interactions energy: -487.195 where: short stacking energy: -217.270 Base-Backbone interact. energy: -0.350 local terms energy: -302.699281 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1637.638797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.638797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.238797 (E_RNA) where: Base-Base interactions energy: -978.146 where: short stacking energy: -452.666 Base-Backbone interact. energy: -0.893 local terms energy: -473.199626 where: bonds (distance) C4'-P energy: -86.206 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -99.642 flat angles P-C4'-P energy: -69.833 tors. eta vs tors. theta energy: -132.708 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1546.126954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.126954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.126954 (E_RNA) where: Base-Base interactions energy: -935.619 where: short stacking energy: -434.423 Base-Backbone interact. energy: -1.639 local terms energy: -455.868517 where: bonds (distance) C4'-P energy: -88.110 bonds (distance) P-C4' energy: -77.942 flat angles C4'-P-C4' energy: -92.304 flat angles P-C4'-P energy: -69.354 tors. eta vs tors. theta energy: -128.157 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1492.838088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.838088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.038088 (E_RNA) where: Base-Base interactions energy: -888.994 where: short stacking energy: -406.595 Base-Backbone interact. energy: -0.099 local terms energy: -439.945316 where: bonds (distance) C4'-P energy: -74.081 bonds (distance) P-C4' energy: -79.246 flat angles C4'-P-C4' energy: -91.227 flat angles P-C4'-P energy: -63.440 tors. eta vs tors. theta energy: -131.952 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1460.130820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.130820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.330820 (E_RNA) where: Base-Base interactions energy: -870.451 where: short stacking energy: -413.125 Base-Backbone interact. energy: -1.024 local terms energy: -406.856035 where: bonds (distance) C4'-P energy: -71.198 bonds (distance) P-C4' energy: -72.922 flat angles C4'-P-C4' energy: -99.304 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -122.826 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1346.838070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.838070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.438070 (E_RNA) where: Base-Base interactions energy: -743.155 where: short stacking energy: -370.252 Base-Backbone interact. energy: -2.047 local terms energy: -434.236553 where: bonds (distance) C4'-P energy: -84.838 bonds (distance) P-C4' energy: -83.451 flat angles C4'-P-C4' energy: -91.635 flat angles P-C4'-P energy: -61.698 tors. eta vs tors. theta energy: -112.615 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1325.854026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.854026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.654026 (E_RNA) where: Base-Base interactions energy: -780.022 where: short stacking energy: -358.878 Base-Backbone interact. energy: -3.288 local terms energy: -382.343639 where: bonds (distance) C4'-P energy: -76.346 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -85.655 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -97.883 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1210.041284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.041284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.041284 (E_RNA) where: Base-Base interactions energy: -701.482 where: short stacking energy: -313.329 Base-Backbone interact. energy: 1.124 local terms energy: -347.682970 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -74.091 flat angles C4'-P-C4' energy: -81.387 flat angles P-C4'-P energy: -52.829 tors. eta vs tors. theta energy: -86.037 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1156.044051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.044051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.044051 (E_RNA) where: Base-Base interactions energy: -640.612 where: short stacking energy: -286.758 Base-Backbone interact. energy: -2.417 local terms energy: -351.015424 where: bonds (distance) C4'-P energy: -81.851 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1004.951362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.951362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.951362 (E_RNA) where: Base-Base interactions energy: -529.249 where: short stacking energy: -244.972 Base-Backbone interact. energy: -1.771 local terms energy: -320.931446 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -86.962 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: -153.000 (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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -942.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.384208 (E_RNA) where: Base-Base interactions energy: -512.435 where: short stacking energy: -217.119 Base-Backbone interact. energy: 0.668 local terms energy: -279.617105 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1625.361506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.361506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.161506 (E_RNA) where: Base-Base interactions energy: -962.531 where: short stacking energy: -450.783 Base-Backbone interact. energy: -0.695 local terms energy: -474.935978 where: bonds (distance) C4'-P energy: -91.607 bonds (distance) P-C4' energy: -88.833 flat angles C4'-P-C4' energy: -92.281 flat angles P-C4'-P energy: -66.685 tors. eta vs tors. theta energy: -135.530 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1545.707592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.707592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.907592 (E_RNA) where: Base-Base interactions energy: -948.563 where: short stacking energy: -422.452 Base-Backbone interact. energy: -1.521 local terms energy: -440.823201 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -81.656 flat angles C4'-P-C4' energy: -92.653 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -131.292 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1485.149574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.149574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.949574 (E_RNA) where: Base-Base interactions energy: -881.812 where: short stacking energy: -389.288 Base-Backbone interact. energy: -0.575 local terms energy: -442.562722 where: bonds (distance) C4'-P energy: -93.053 bonds (distance) P-C4' energy: -77.324 flat angles C4'-P-C4' energy: -94.900 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -117.082 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1469.348224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.348224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.548224 (E_RNA) where: Base-Base interactions energy: -847.731 where: short stacking energy: -389.172 Base-Backbone interact. energy: -0.957 local terms energy: -429.859568 where: bonds (distance) C4'-P energy: -77.317 bonds (distance) P-C4' energy: -83.112 flat angles C4'-P-C4' energy: -91.041 flat angles P-C4'-P energy: -59.692 tors. eta vs tors. theta energy: -118.698 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1344.741689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.741689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.541689 (E_RNA) where: Base-Base interactions energy: -768.455 where: short stacking energy: -375.581 Base-Backbone interact. energy: -0.547 local terms energy: -406.539934 where: bonds (distance) C4'-P energy: -74.647 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -104.780 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1307.582863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.582863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.982863 (E_RNA) where: Base-Base interactions energy: -754.433 where: short stacking energy: -345.855 Base-Backbone interact. energy: -0.287 local terms energy: -387.263105 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -85.874 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -53.982 tors. eta vs tors. theta energy: -96.095 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1211.926240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.926240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.726240 (E_RNA) where: Base-Base interactions energy: -685.169 where: short stacking energy: -318.265 Base-Backbone interact. energy: -0.952 local terms energy: -365.604858 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -64.768 flat angles C4'-P-C4' energy: -87.649 flat angles P-C4'-P energy: -55.159 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1106.834691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.834691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.034691 (E_RNA) where: Base-Base interactions energy: -608.400 where: short stacking energy: -296.834 Base-Backbone interact. energy: 0.974 local terms energy: -344.609458 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1063.119875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.119875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.919875 (E_RNA) where: Base-Base interactions energy: -567.199 where: short stacking energy: -269.580 Base-Backbone interact. energy: -0.306 local terms energy: -335.415155 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -72.413 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -941.414457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.414457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.214457 (E_RNA) where: Base-Base interactions energy: -476.129 where: short stacking energy: -216.228 Base-Backbone interact. energy: -2.512 local terms energy: -311.572861 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1637.741647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.741647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.341647 (E_RNA) where: Base-Base interactions energy: -986.484 where: short stacking energy: -451.811 Base-Backbone interact. energy: -0.628 local terms energy: -465.229219 where: bonds (distance) C4'-P energy: -89.465 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -101.494 flat angles P-C4'-P energy: -67.346 tors. eta vs tors. theta energy: -130.159 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1545.617744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.617744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.817744 (E_RNA) where: Base-Base interactions energy: -918.178 where: short stacking energy: -438.251 Base-Backbone interact. energy: -1.006 local terms energy: -471.634061 where: bonds (distance) C4'-P energy: -85.208 bonds (distance) P-C4' energy: -86.352 flat angles C4'-P-C4' energy: -99.761 flat angles P-C4'-P energy: -68.854 tors. eta vs tors. theta energy: -131.458 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1495.269310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.269310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.269310 (E_RNA) where: Base-Base interactions energy: -894.865 where: short stacking energy: -381.830 Base-Backbone interact. energy: -1.552 local terms energy: -436.851642 where: bonds (distance) C4'-P energy: -80.357 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -97.563 flat angles P-C4'-P energy: -75.614 tors. eta vs tors. theta energy: -109.037 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1459.225433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.225433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.825433 (E_RNA) where: Base-Base interactions energy: -847.429 where: short stacking energy: -407.950 Base-Backbone interact. energy: -0.559 local terms energy: -425.837658 where: bonds (distance) C4'-P energy: -78.410 bonds (distance) P-C4' energy: -69.890 flat angles C4'-P-C4' energy: -99.518 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -121.625 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1359.944376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.944376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.544376 (E_RNA) where: Base-Base interactions energy: -771.931 where: short stacking energy: -346.189 Base-Backbone interact. energy: -2.041 local terms energy: -418.572547 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -78.112 flat angles C4'-P-C4' energy: -99.338 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -98.447 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1294.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.878661 (E_RNA) where: Base-Base interactions energy: -734.494 where: short stacking energy: -348.029 Base-Backbone interact. energy: 2.605 local terms energy: -394.989595 where: bonds (distance) C4'-P energy: -71.344 bonds (distance) P-C4' energy: -80.815 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -53.994 tors. eta vs tors. theta energy: -102.218 Dist. restrs. and SS energy: -167.400 (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: 127 Temperature: 1.200000 Total energy: -1193.399828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.399828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.799828 (E_RNA) where: Base-Base interactions energy: -665.813 where: short stacking energy: -291.480 Base-Backbone interact. energy: 1.787 local terms energy: -363.773581 where: bonds (distance) C4'-P energy: -78.439 bonds (distance) P-C4' energy: -69.271 flat angles C4'-P-C4' energy: -82.078 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1135.002909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.002909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.202909 (E_RNA) where: Base-Base interactions energy: -628.662 where: short stacking energy: -283.659 Base-Backbone interact. energy: 1.400 local terms energy: -352.940768 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -78.940 flat angles C4'-P-C4' energy: -80.569 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -85.021 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1045.201280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.201280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.401280 (E_RNA) where: Base-Base interactions energy: -558.615 where: short stacking energy: -276.581 Base-Backbone interact. energy: -1.464 local terms energy: -330.322576 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -943.073897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.073897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.473897 (E_RNA) where: Base-Base interactions energy: -527.516 where: short stacking energy: -237.281 Base-Backbone interact. energy: -1.172 local terms energy: -257.785536 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1620.923459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.923459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.323459 (E_RNA) where: Base-Base interactions energy: -969.246 where: short stacking energy: -445.504 Base-Backbone interact. energy: -1.090 local terms energy: -466.987667 where: bonds (distance) C4'-P energy: -90.736 bonds (distance) P-C4' energy: -87.511 flat angles C4'-P-C4' energy: -96.187 flat angles P-C4'-P energy: -69.217 tors. eta vs tors. theta energy: -123.337 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1543.355127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.355127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.355127 (E_RNA) where: Base-Base interactions energy: -927.624 where: short stacking energy: -418.160 Base-Backbone interact. energy: -0.952 local terms energy: -461.778840 where: bonds (distance) C4'-P energy: -85.826 bonds (distance) P-C4' energy: -85.633 flat angles C4'-P-C4' energy: -99.713 flat angles P-C4'-P energy: -65.596 tors. eta vs tors. theta energy: -125.010 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1521.150279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.150279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.350279 (E_RNA) where: Base-Base interactions energy: -918.138 where: short stacking energy: -424.977 Base-Backbone interact. energy: -2.087 local terms energy: -437.124926 where: bonds (distance) C4'-P energy: -76.567 bonds (distance) P-C4' energy: -80.209 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -59.088 tors. eta vs tors. theta energy: -123.857 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1462.981050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.981050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.581050 (E_RNA) where: Base-Base interactions energy: -853.340 where: short stacking energy: -395.040 Base-Backbone interact. energy: -1.177 local terms energy: -414.063573 where: bonds (distance) C4'-P energy: -71.676 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -87.480 flat angles P-C4'-P energy: -62.171 tors. eta vs tors. theta energy: -115.802 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1350.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.730712 (E_RNA) where: Base-Base interactions energy: -761.324 where: short stacking energy: -376.749 Base-Backbone interact. energy: -2.887 local terms energy: -417.519706 where: bonds (distance) C4'-P energy: -69.302 bonds (distance) P-C4' energy: -81.179 flat angles C4'-P-C4' energy: -87.013 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -116.267 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1300.420354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.420354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.820354 (E_RNA) where: Base-Base interactions energy: -745.892 where: short stacking energy: -323.212 Base-Backbone interact. energy: 0.966 local terms energy: -389.894296 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -96.437 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -89.051 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1190.730697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.730697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.530697 (E_RNA) where: Base-Base interactions energy: -668.005 where: short stacking energy: -328.796 Base-Backbone interact. energy: -1.255 local terms energy: -361.270837 where: bonds (distance) C4'-P energy: -79.893 bonds (distance) P-C4' energy: -73.184 flat angles C4'-P-C4' energy: -79.020 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -80.613 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1108.795524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.795524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.195524 (E_RNA) where: Base-Base interactions energy: -592.872 where: short stacking energy: -283.819 Base-Backbone interact. energy: 4.995 local terms energy: -355.318212 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -66.561 tors. eta vs tors. theta energy: -80.660 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1007.377554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.377554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.777554 (E_RNA) where: Base-Base interactions energy: -528.063 where: short stacking energy: -239.408 Base-Backbone interact. energy: -1.338 local terms energy: -303.376648 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1032.488267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.488267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.488267 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -263.184 Base-Backbone interact. energy: 1.366 local terms energy: -326.215632 where: bonds (distance) C4'-P energy: -71.841 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1641.014126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.014126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.814126 (E_RNA) where: Base-Base interactions energy: -993.208 where: short stacking energy: -455.255 Base-Backbone interact. energy: -1.240 local terms energy: -459.365249 where: bonds (distance) C4'-P energy: -92.773 bonds (distance) P-C4' energy: -87.741 flat angles C4'-P-C4' energy: -97.569 flat angles P-C4'-P energy: -61.868 tors. eta vs tors. theta energy: -119.414 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1547.956782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.956782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.556782 (E_RNA) where: Base-Base interactions energy: -944.297 where: short stacking energy: -407.961 Base-Backbone interact. energy: -0.038 local terms energy: -445.221315 where: bonds (distance) C4'-P energy: -81.795 bonds (distance) P-C4' energy: -86.528 flat angles C4'-P-C4' energy: -94.693 flat angles P-C4'-P energy: -66.600 tors. eta vs tors. theta energy: -115.605 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1497.796979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.796979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.796979 (E_RNA) where: Base-Base interactions energy: -922.905 where: short stacking energy: -413.144 Base-Backbone interact. energy: -1.852 local terms energy: -420.039381 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -76.568 flat angles C4'-P-C4' energy: -94.820 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -126.724 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1430.526631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.526631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.726631 (E_RNA) where: Base-Base interactions energy: -835.402 where: short stacking energy: -384.931 Base-Backbone interact. energy: -1.890 local terms energy: -411.435007 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -67.030 flat angles C4'-P-C4' energy: -94.386 flat angles P-C4'-P energy: -65.116 tors. eta vs tors. theta energy: -106.802 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1349.292342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.292342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.092342 (E_RNA) where: Base-Base interactions energy: -761.124 where: short stacking energy: -360.997 Base-Backbone interact. energy: -0.168 local terms energy: -418.800668 where: bonds (distance) C4'-P energy: -83.674 bonds (distance) P-C4' energy: -83.409 flat angles C4'-P-C4' energy: -96.133 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -98.545 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1318.318038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.318038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.118038 (E_RNA) where: Base-Base interactions energy: -765.501 where: short stacking energy: -368.464 Base-Backbone interact. energy: 1.571 local terms energy: -385.187661 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -73.852 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -57.483 tors. eta vs tors. theta energy: -104.407 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1187.023866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.023866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.623866 (E_RNA) where: Base-Base interactions energy: -673.427 where: short stacking energy: -329.396 Base-Backbone interact. energy: -1.321 local terms energy: -353.875609 where: bonds (distance) C4'-P energy: -77.124 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -79.993 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1080.842415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.842415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.842415 (E_RNA) where: Base-Base interactions energy: -621.309 where: short stacking energy: -277.963 Base-Backbone interact. energy: 1.191 local terms energy: -298.724446 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: -162.000 (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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1059.284755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.284755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.684755 (E_RNA) where: Base-Base interactions energy: -590.781 where: short stacking energy: -268.673 Base-Backbone interact. energy: 1.956 local terms energy: -313.859411 where: bonds (distance) C4'-P energy: -65.673 bonds (distance) P-C4' energy: -77.541 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -989.484023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.484023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.684023 (E_RNA) where: Base-Base interactions energy: -536.935 where: short stacking energy: -260.480 Base-Backbone interact. energy: -1.145 local terms energy: -296.603686 where: bonds (distance) C4'-P energy: -70.058 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: -154.800 (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: 130 Temperature: 0.900000 Total energy: -1617.199176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.199176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.999176 (E_RNA) where: Base-Base interactions energy: -972.295 where: short stacking energy: -428.901 Base-Backbone interact. energy: -1.288 local terms energy: -456.416083 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -82.406 flat angles C4'-P-C4' energy: -105.882 flat angles P-C4'-P energy: -57.132 tors. eta vs tors. theta energy: -129.367 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1558.048009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.048009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.448009 (E_RNA) where: Base-Base interactions energy: -924.817 where: short stacking energy: -398.312 Base-Backbone interact. energy: 1.034 local terms energy: -468.665134 where: bonds (distance) C4'-P energy: -84.383 bonds (distance) P-C4' energy: -88.451 flat angles C4'-P-C4' energy: -93.833 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -130.486 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1469.491397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.491397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.491397 (E_RNA) where: Base-Base interactions energy: -868.792 where: short stacking energy: -393.993 Base-Backbone interact. energy: -1.246 local terms energy: -410.453210 where: bonds (distance) C4'-P energy: -89.102 bonds (distance) P-C4' energy: -79.480 flat angles C4'-P-C4' energy: -82.579 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -113.641 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1466.996526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.996526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.996526 (E_RNA) where: Base-Base interactions energy: -877.465 where: short stacking energy: -396.792 Base-Backbone interact. energy: -1.321 local terms energy: -435.210034 where: bonds (distance) C4'-P energy: -75.670 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -100.103 flat angles P-C4'-P energy: -67.601 tors. eta vs tors. theta energy: -112.469 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1364.007791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.007791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.007791 (E_RNA) where: Base-Base interactions energy: -793.463 where: short stacking energy: -357.345 Base-Backbone interact. energy: 0.415 local terms energy: -399.959763 where: bonds (distance) C4'-P energy: -76.854 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -91.420 flat angles P-C4'-P energy: -61.443 tors. eta vs tors. theta energy: -106.435 Dist. restrs. and SS energy: -171.000 (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: 130 Temperature: 1.150000 Total energy: -1244.507412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.507412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.707412 (E_RNA) where: Base-Base interactions energy: -693.289 where: short stacking energy: -318.938 Base-Backbone interact. energy: 1.574 local terms energy: -388.992897 where: bonds (distance) C4'-P energy: -87.925 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -89.328 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -94.479 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1131.013245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.013245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.813245 (E_RNA) where: Base-Base interactions energy: -618.187 where: short stacking energy: -292.708 Base-Backbone interact. energy: 1.575 local terms energy: -354.201351 where: bonds (distance) C4'-P energy: -80.694 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1124.261677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.261677 (E_RNA) where: Base-Base interactions energy: -609.013 where: short stacking energy: -273.559 Base-Backbone interact. energy: -0.573 local terms energy: -352.675919 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -80.089 flat angles C4'-P-C4' energy: -74.326 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1007.586606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.586606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.186606 (E_RNA) where: Base-Base interactions energy: -529.574 where: short stacking energy: -256.253 Base-Backbone interact. energy: -1.647 local terms energy: -317.965890 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -83.750 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1076.639697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.639697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.639697 (E_RNA) where: Base-Base interactions energy: -628.465 where: short stacking energy: -287.648 Base-Backbone interact. energy: -1.542 local terms energy: -284.632665 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1646.153272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.153272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.953272 (E_RNA) where: Base-Base interactions energy: -984.334 where: short stacking energy: -436.155 Base-Backbone interact. energy: -2.082 local terms energy: -472.537697 where: bonds (distance) C4'-P energy: -96.676 bonds (distance) P-C4' energy: -89.315 flat angles C4'-P-C4' energy: -97.848 flat angles P-C4'-P energy: -69.603 tors. eta vs tors. theta energy: -119.094 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1540.235254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.235254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.235254 (E_RNA) where: Base-Base interactions energy: -934.536 where: short stacking energy: -406.526 Base-Backbone interact. energy: -2.075 local terms energy: -450.624124 where: bonds (distance) C4'-P energy: -78.260 bonds (distance) P-C4' energy: -90.554 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -65.329 tors. eta vs tors. theta energy: -119.945 Dist. restrs. and SS energy: -153.000 (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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1497.468548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.468548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.068548 (E_RNA) where: Base-Base interactions energy: -860.429 where: short stacking energy: -407.791 Base-Backbone interact. energy: -0.969 local terms energy: -441.670640 where: bonds (distance) C4'-P energy: -92.040 bonds (distance) P-C4' energy: -87.372 flat angles C4'-P-C4' energy: -90.681 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -115.494 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1494.735270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.735270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.935270 (E_RNA) where: Base-Base interactions energy: -907.107 where: short stacking energy: -404.691 Base-Backbone interact. energy: -2.882 local terms energy: -429.946257 where: bonds (distance) C4'-P energy: -83.889 bonds (distance) P-C4' energy: -85.356 flat angles C4'-P-C4' energy: -87.081 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -111.317 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1360.596215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.596215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.796215 (E_RNA) where: Base-Base interactions energy: -801.752 where: short stacking energy: -364.114 Base-Backbone interact. energy: -1.165 local terms energy: -384.878833 where: bonds (distance) C4'-P energy: -71.458 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -85.809 flat angles P-C4'-P energy: -58.593 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1295.888300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.888300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.288300 (E_RNA) where: Base-Base interactions energy: -736.768 where: short stacking energy: -339.682 Base-Backbone interact. energy: -4.041 local terms energy: -389.479220 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -81.536 flat angles C4'-P-C4' energy: -92.505 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -99.585 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1135.503058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.503058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.303058 (E_RNA) where: Base-Base interactions energy: -660.530 where: short stacking energy: -318.928 Base-Backbone interact. energy: -2.086 local terms energy: -312.686561 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1192.773317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.773317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.173317 (E_RNA) where: Base-Base interactions energy: -662.911 where: short stacking energy: -295.990 Base-Backbone interact. energy: -1.388 local terms energy: -362.874829 where: bonds (distance) C4'-P energy: -73.987 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -77.658 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -988.653148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.653148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.853148 (E_RNA) where: Base-Base interactions energy: -519.444 where: short stacking energy: -248.351 Base-Backbone interact. energy: -0.013 local terms energy: -314.395577 where: bonds (distance) C4'-P energy: -63.809 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -74.315 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1099.206774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.606774 (E_RNA) where: Base-Base interactions energy: -602.511 where: short stacking energy: -262.332 Base-Backbone interact. energy: -1.176 local terms energy: -320.920500 where: bonds (distance) C4'-P energy: -73.520 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1633.364151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.364151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.764151 (E_RNA) where: Base-Base interactions energy: -964.497 where: short stacking energy: -429.606 Base-Backbone interact. energy: -3.171 local terms energy: -482.095925 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -99.063 flat angles C4'-P-C4' energy: -100.239 flat angles P-C4'-P energy: -70.195 tors. eta vs tors. theta energy: -131.685 Dist. restrs. and SS energy: -183.600 (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: 132 Temperature: 0.950000 Total energy: -1553.048235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.048235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.048235 (E_RNA) where: Base-Base interactions energy: -928.152 where: short stacking energy: -425.502 Base-Backbone interact. energy: -1.346 local terms energy: -461.549759 where: bonds (distance) C4'-P energy: -88.898 bonds (distance) P-C4' energy: -91.420 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -130.084 Dist. restrs. and SS energy: -162.000 (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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1534.168953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.168953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.768953 (E_RNA) where: Base-Base interactions energy: -885.834 where: short stacking energy: -420.656 Base-Backbone interact. energy: -0.497 local terms energy: -453.437979 where: bonds (distance) C4'-P energy: -88.061 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -94.889 flat angles P-C4'-P energy: -60.858 tors. eta vs tors. theta energy: -133.801 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1458.820506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.820506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.620506 (E_RNA) where: Base-Base interactions energy: -908.613 where: short stacking energy: -403.929 Base-Backbone interact. energy: 0.041 local terms energy: -399.048915 where: bonds (distance) C4'-P energy: -76.442 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -85.670 flat angles P-C4'-P energy: -53.073 tors. eta vs tors. theta energy: -114.864 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1391.741792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.741792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.941792 (E_RNA) where: Base-Base interactions energy: -819.054 where: short stacking energy: -378.524 Base-Backbone interact. energy: -1.131 local terms energy: -398.757119 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -70.988 flat angles C4'-P-C4' energy: -97.114 flat angles P-C4'-P energy: -60.899 tors. eta vs tors. theta energy: -102.876 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1244.347924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.347924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.147924 (E_RNA) where: Base-Base interactions energy: -720.426 where: short stacking energy: -336.791 Base-Backbone interact. energy: -1.194 local terms energy: -362.527866 where: bonds (distance) C4'-P energy: -69.994 bonds (distance) P-C4' energy: -76.842 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -90.257 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1192.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.816386 (E_RNA) where: Base-Base interactions energy: -666.138 where: short stacking energy: -309.990 Base-Backbone interact. energy: -0.804 local terms energy: -370.874408 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -90.591 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1128.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.620391 (E_RNA) where: Base-Base interactions energy: -608.998 where: short stacking energy: -291.614 Base-Backbone interact. energy: 0.293 local terms energy: -359.915500 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -67.050 flat angles C4'-P-C4' energy: -84.570 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1080.783941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.783941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.383941 (E_RNA) where: Base-Base interactions energy: -611.837 where: short stacking energy: -305.683 Base-Backbone interact. energy: 0.036 local terms energy: -310.582506 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -963.726054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.726054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.126054 (E_RNA) where: Base-Base interactions energy: -517.292 where: short stacking energy: -244.627 Base-Backbone interact. energy: -0.960 local terms energy: -288.873560 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1643.491478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.491478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.891478 (E_RNA) where: Base-Base interactions energy: -987.958 where: short stacking energy: -456.837 Base-Backbone interact. energy: -2.555 local terms energy: -469.379009 where: bonds (distance) C4'-P energy: -85.943 bonds (distance) P-C4' energy: -84.333 flat angles C4'-P-C4' energy: -96.202 flat angles P-C4'-P energy: -73.288 tors. eta vs tors. theta energy: -129.613 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1538.299702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.299702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.099702 (E_RNA) where: Base-Base interactions energy: -885.760 where: short stacking energy: -431.245 Base-Backbone interact. energy: -1.673 local terms energy: -454.666939 where: bonds (distance) C4'-P energy: -77.868 bonds (distance) P-C4' energy: -90.546 flat angles C4'-P-C4' energy: -89.137 flat angles P-C4'-P energy: -70.293 tors. eta vs tors. theta energy: -126.822 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1500.679552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.679552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.079552 (E_RNA) where: Base-Base interactions energy: -907.186 where: short stacking energy: -402.270 Base-Backbone interact. energy: -1.593 local terms energy: -426.299865 where: bonds (distance) C4'-P energy: -76.020 bonds (distance) P-C4' energy: -74.311 flat angles C4'-P-C4' energy: -90.982 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -123.675 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1402.908006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.908006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.108006 (E_RNA) where: Base-Base interactions energy: -816.828 where: short stacking energy: -382.160 Base-Backbone interact. energy: -1.236 local terms energy: -412.044016 where: bonds (distance) C4'-P energy: -77.223 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -110.458 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1423.967921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.967921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.167921 (E_RNA) where: Base-Base interactions energy: -857.374 where: short stacking energy: -373.874 Base-Backbone interact. energy: -0.636 local terms energy: -411.158152 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -72.291 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -60.229 tors. eta vs tors. theta energy: -116.452 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1280.435682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.435682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.835682 (E_RNA) where: Base-Base interactions energy: -737.947 where: short stacking energy: -344.066 Base-Backbone interact. energy: -0.374 local terms energy: -376.515026 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -89.208 flat angles P-C4'-P energy: -58.276 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1202.376232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.376232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.176232 (E_RNA) where: Base-Base interactions energy: -689.442 where: short stacking energy: -311.750 Base-Backbone interact. energy: -1.009 local terms energy: -351.724746 where: bonds (distance) C4'-P energy: -70.250 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -83.819 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1148.892068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.892068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.092068 (E_RNA) where: Base-Base interactions energy: -635.167 where: short stacking energy: -310.224 Base-Backbone interact. energy: -1.262 local terms energy: -357.663015 where: bonds (distance) C4'-P energy: -71.223 bonds (distance) P-C4' energy: -76.665 flat angles C4'-P-C4' energy: -87.049 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -72.266 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1106.642747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.642747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.242747 (E_RNA) where: Base-Base interactions energy: -610.153 where: short stacking energy: -287.749 Base-Backbone interact. energy: -0.483 local terms energy: -337.607086 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -74.857 flat angles C4'-P-C4' energy: -76.847 flat angles P-C4'-P energy: -52.929 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -976.076334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.076334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.276334 (E_RNA) where: Base-Base interactions energy: -535.431 where: short stacking energy: -230.427 Base-Backbone interact. energy: -0.067 local terms energy: -285.778609 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -70.416 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: -154.800 (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: 134 Temperature: 0.900000 Total energy: -1660.291265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.291265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.291265 (E_RNA) where: Base-Base interactions energy: -1009.698 where: short stacking energy: -443.241 Base-Backbone interact. energy: -0.637 local terms energy: -460.955601 where: bonds (distance) C4'-P energy: -96.543 bonds (distance) P-C4' energy: -81.040 flat angles C4'-P-C4' energy: -96.218 flat angles P-C4'-P energy: -68.810 tors. eta vs tors. theta energy: -118.344 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1535.135822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.135822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.535822 (E_RNA) where: Base-Base interactions energy: -898.093 where: short stacking energy: -429.103 Base-Backbone interact. energy: 0.961 local terms energy: -445.403943 where: bonds (distance) C4'-P energy: -83.616 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -99.344 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -128.281 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1504.879372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.879372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.079372 (E_RNA) where: Base-Base interactions energy: -909.005 where: short stacking energy: -417.368 Base-Backbone interact. energy: -1.496 local terms energy: -430.578602 where: bonds (distance) C4'-P energy: -70.686 bonds (distance) P-C4' energy: -85.366 flat angles C4'-P-C4' energy: -94.512 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -117.040 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1419.166345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.166345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.566345 (E_RNA) where: Base-Base interactions energy: -833.722 where: short stacking energy: -371.651 Base-Backbone interact. energy: -1.733 local terms energy: -418.111090 where: bonds (distance) C4'-P energy: -74.092 bonds (distance) P-C4' energy: -86.386 flat angles C4'-P-C4' energy: -87.009 flat angles P-C4'-P energy: -63.594 tors. eta vs tors. theta energy: -107.030 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1395.540887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.540887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.940887 (E_RNA) where: Base-Base interactions energy: -833.506 where: short stacking energy: -368.522 Base-Backbone interact. energy: -1.296 local terms energy: -404.139606 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -90.678 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -66.247 tors. eta vs tors. theta energy: -106.403 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1256.051432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.051432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.651432 (E_RNA) where: Base-Base interactions energy: -719.397 where: short stacking energy: -336.681 Base-Backbone interact. energy: -0.046 local terms energy: -369.208765 where: bonds (distance) C4'-P energy: -75.927 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -89.862 Dist. restrs. and SS energy: -167.400 (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: 134 Temperature: 1.200000 Total energy: -1205.392590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.392590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.392590 (E_RNA) where: Base-Base interactions energy: -701.183 where: short stacking energy: -331.440 Base-Backbone interact. energy: -2.101 local terms energy: -340.108150 where: bonds (distance) C4'-P energy: -74.797 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -87.270 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1118.350693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.350693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.550693 (E_RNA) where: Base-Base interactions energy: -608.292 where: short stacking energy: -284.150 Base-Backbone interact. energy: 3.351 local terms energy: -358.609806 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -66.829 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -61.645 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1069.469820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.469820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.269820 (E_RNA) where: Base-Base interactions energy: -576.519 where: short stacking energy: -271.064 Base-Backbone interact. energy: -0.175 local terms energy: -332.575773 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -71.695 flat angles C4'-P-C4' energy: -89.596 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -991.366171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.366171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.966171 (E_RNA) where: Base-Base interactions energy: -538.156 where: short stacking energy: -261.320 Base-Backbone interact. energy: 2.016 local terms energy: -296.826799 where: bonds (distance) C4'-P energy: -71.829 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1644.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.334001 (E_RNA) where: Base-Base interactions energy: -1003.323 where: short stacking energy: -436.067 Base-Backbone interact. energy: -1.615 local terms energy: -450.395952 where: bonds (distance) C4'-P energy: -83.932 bonds (distance) P-C4' energy: -79.751 flat angles C4'-P-C4' energy: -101.311 flat angles P-C4'-P energy: -62.615 tors. eta vs tors. theta energy: -122.787 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1531.644206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.644206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.444206 (E_RNA) where: Base-Base interactions energy: -882.642 where: short stacking energy: -424.155 Base-Backbone interact. energy: -1.848 local terms energy: -459.954673 where: bonds (distance) C4'-P energy: -84.860 bonds (distance) P-C4' energy: -80.844 flat angles C4'-P-C4' energy: -96.560 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -130.943 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1522.487646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.487646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.087646 (E_RNA) where: Base-Base interactions energy: -906.134 where: short stacking energy: -407.468 Base-Backbone interact. energy: -1.326 local terms energy: -456.627355 where: bonds (distance) C4'-P energy: -81.178 bonds (distance) P-C4' energy: -87.034 flat angles C4'-P-C4' energy: -96.504 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -126.121 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1457.668024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.668024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.068024 (E_RNA) where: Base-Base interactions energy: -870.009 where: short stacking energy: -383.763 Base-Backbone interact. energy: -2.233 local terms energy: -419.826004 where: bonds (distance) C4'-P energy: -79.316 bonds (distance) P-C4' energy: -82.531 flat angles C4'-P-C4' energy: -91.626 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -110.864 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1413.790732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.790732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.390732 (E_RNA) where: Base-Base interactions energy: -839.465 where: short stacking energy: -368.853 Base-Backbone interact. energy: -0.338 local terms energy: -424.587857 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -82.497 flat angles C4'-P-C4' energy: -97.491 flat angles P-C4'-P energy: -65.299 tors. eta vs tors. theta energy: -108.566 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1268.136150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.136150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.736150 (E_RNA) where: Base-Base interactions energy: -741.699 where: short stacking energy: -351.242 Base-Backbone interact. energy: -1.213 local terms energy: -366.824863 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -87.333 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -91.727 Dist. restrs. and SS energy: -158.400 (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: 135 Temperature: 1.200000 Total energy: -1171.044290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.044290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.444290 (E_RNA) where: Base-Base interactions energy: -662.467 where: short stacking energy: -310.384 Base-Backbone interact. energy: 1.750 local terms energy: -353.727803 where: bonds (distance) C4'-P energy: -68.287 bonds (distance) P-C4' energy: -73.319 flat angles C4'-P-C4' energy: -80.461 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1168.307839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.307839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.307839 (E_RNA) where: Base-Base interactions energy: -649.322 where: short stacking energy: -290.791 Base-Backbone interact. energy: -0.834 local terms energy: -347.152238 where: bonds (distance) C4'-P energy: -80.673 bonds (distance) P-C4' energy: -76.172 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -70.948 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1035.516497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.516497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.516497 (E_RNA) where: Base-Base interactions energy: -566.798 where: short stacking energy: -250.526 Base-Backbone interact. energy: 0.855 local terms energy: -316.573766 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -937.533338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.533338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.733338 (E_RNA) where: Base-Base interactions energy: -486.320 where: short stacking energy: -217.529 Base-Backbone interact. energy: 0.960 local terms energy: -297.372720 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -74.219 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: -154.800 (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: 136 Temperature: 0.900000 Total energy: -1648.084480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.084480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.884480 (E_RNA) where: Base-Base interactions energy: -985.856 where: short stacking energy: -434.204 Base-Backbone interact. energy: -3.128 local terms energy: -471.900528 where: bonds (distance) C4'-P energy: -87.605 bonds (distance) P-C4' energy: -79.449 flat angles C4'-P-C4' energy: -100.931 flat angles P-C4'-P energy: -81.205 tors. eta vs tors. theta energy: -122.710 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1545.031006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.031006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.431006 (E_RNA) where: Base-Base interactions energy: -905.811 where: short stacking energy: -443.832 Base-Backbone interact. energy: 0.353 local terms energy: -446.972730 where: bonds (distance) C4'-P energy: -73.604 bonds (distance) P-C4' energy: -85.914 flat angles C4'-P-C4' energy: -91.897 flat angles P-C4'-P energy: -60.668 tors. eta vs tors. theta energy: -134.890 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1518.769324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.769324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.569324 (E_RNA) where: Base-Base interactions energy: -913.156 where: short stacking energy: -404.356 Base-Backbone interact. energy: -1.566 local terms energy: -434.847187 where: bonds (distance) C4'-P energy: -76.845 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -96.346 flat angles P-C4'-P energy: -68.580 tors. eta vs tors. theta energy: -122.157 Dist. restrs. and SS energy: -169.200 (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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1447.299602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.299602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.099602 (E_RNA) where: Base-Base interactions energy: -877.783 where: short stacking energy: -375.359 Base-Backbone interact. energy: 2.518 local terms energy: -402.834919 where: bonds (distance) C4'-P energy: -82.959 bonds (distance) P-C4' energy: -77.975 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -106.103 Dist. restrs. and SS energy: -169.200 (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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1458.999966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.999966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.399966 (E_RNA) where: Base-Base interactions energy: -869.948 where: short stacking energy: -382.184 Base-Backbone interact. energy: -2.169 local terms energy: -439.283227 where: bonds (distance) C4'-P energy: -75.587 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -100.680 flat angles P-C4'-P energy: -65.606 tors. eta vs tors. theta energy: -124.509 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1244.399316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.399316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.599316 (E_RNA) where: Base-Base interactions energy: -717.347 where: short stacking energy: -355.968 Base-Backbone interact. energy: -1.048 local terms energy: -362.203456 where: bonds (distance) C4'-P energy: -76.745 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1248.171706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.171706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.171706 (E_RNA) where: Base-Base interactions energy: -714.652 where: short stacking energy: -333.400 Base-Backbone interact. energy: 1.578 local terms energy: -364.097681 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -86.089 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1161.995648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.995648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.195648 (E_RNA) where: Base-Base interactions energy: -653.424 where: short stacking energy: -311.998 Base-Backbone interact. energy: -1.298 local terms energy: -352.473892 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1047.461735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.461735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.261735 (E_RNA) where: Base-Base interactions energy: -562.444 where: short stacking energy: -242.369 Base-Backbone interact. energy: 0.819 local terms energy: -325.637255 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -960.349567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.349567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.749567 (E_RNA) where: Base-Base interactions energy: -505.757 where: short stacking energy: -241.081 Base-Backbone interact. energy: -0.740 local terms energy: -297.252108 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1657.969379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.969379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.969379 (E_RNA) where: Base-Base interactions energy: -1007.430 where: short stacking energy: -455.048 Base-Backbone interact. energy: 1.264 local terms energy: -462.804203 where: bonds (distance) C4'-P energy: -84.497 bonds (distance) P-C4' energy: -90.069 flat angles C4'-P-C4' energy: -94.170 flat angles P-C4'-P energy: -66.209 tors. eta vs tors. theta energy: -127.860 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1545.001790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.001790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.001790 (E_RNA) where: Base-Base interactions energy: -899.056 where: short stacking energy: -420.511 Base-Backbone interact. energy: 0.096 local terms energy: -448.042142 where: bonds (distance) C4'-P energy: -85.634 bonds (distance) P-C4' energy: -86.028 flat angles C4'-P-C4' energy: -86.864 flat angles P-C4'-P energy: -63.543 tors. eta vs tors. theta energy: -125.974 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1505.049378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.049378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.849378 (E_RNA) where: Base-Base interactions energy: -899.500 where: short stacking energy: -404.323 Base-Backbone interact. energy: 1.422 local terms energy: -437.771232 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -92.749 flat angles C4'-P-C4' energy: -88.900 flat angles P-C4'-P energy: -58.918 tors. eta vs tors. theta energy: -117.663 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1471.164404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.164404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.964404 (E_RNA) where: Base-Base interactions energy: -889.895 where: short stacking energy: -396.872 Base-Backbone interact. energy: 1.949 local terms energy: -432.018059 where: bonds (distance) C4'-P energy: -80.792 bonds (distance) P-C4' energy: -82.222 flat angles C4'-P-C4' energy: -92.654 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -121.825 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1422.462913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.462913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.262913 (E_RNA) where: Base-Base interactions energy: -857.212 where: short stacking energy: -385.727 Base-Backbone interact. energy: -1.406 local terms energy: -394.644798 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -74.237 flat angles C4'-P-C4' energy: -79.923 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -117.885 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1214.876979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.876979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.876979 (E_RNA) where: Base-Base interactions energy: -677.112 where: short stacking energy: -319.080 Base-Backbone interact. energy: -1.303 local terms energy: -383.462094 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -82.955 flat angles C4'-P-C4' energy: -87.547 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -87.432 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1228.461016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.461016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.861016 (E_RNA) where: Base-Base interactions energy: -674.091 where: short stacking energy: -318.774 Base-Backbone interact. energy: 0.558 local terms energy: -389.327220 where: bonds (distance) C4'-P energy: -79.268 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -86.825 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -94.913 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1141.697453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.697453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.897453 (E_RNA) where: Base-Base interactions energy: -642.677 where: short stacking energy: -272.494 Base-Backbone interact. energy: -0.795 local terms energy: -334.424966 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -79.838 flat angles C4'-P-C4' energy: -78.620 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -69.180 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1027.902952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.902952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.502952 (E_RNA) where: Base-Base interactions energy: -555.604 where: short stacking energy: -235.083 Base-Backbone interact. energy: 2.925 local terms energy: -316.824024 where: bonds (distance) C4'-P energy: -78.929 bonds (distance) P-C4' energy: -76.123 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -958.350801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.350801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.150801 (E_RNA) where: Base-Base interactions energy: -493.360 where: short stacking energy: -227.642 Base-Backbone interact. energy: -0.755 local terms energy: -304.035981 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -72.567 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1639.936802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.936802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.136802 (E_RNA) where: Base-Base interactions energy: -997.304 where: short stacking energy: -453.823 Base-Backbone interact. energy: -0.465 local terms energy: -460.367781 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -92.771 flat angles C4'-P-C4' energy: -99.679 flat angles P-C4'-P energy: -67.589 tors. eta vs tors. theta energy: -123.393 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1562.290174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.290174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.890174 (E_RNA) where: Base-Base interactions energy: -925.743 where: short stacking energy: -441.153 Base-Backbone interact. energy: -1.017 local terms energy: -441.129637 where: bonds (distance) C4'-P energy: -83.448 bonds (distance) P-C4' energy: -76.560 flat angles C4'-P-C4' energy: -92.407 flat angles P-C4'-P energy: -56.828 tors. eta vs tors. theta energy: -131.886 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1513.624305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.624305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.424305 (E_RNA) where: Base-Base interactions energy: -920.587 where: short stacking energy: -413.798 Base-Backbone interact. energy: -0.906 local terms energy: -422.931320 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -93.796 flat angles C4'-P-C4' energy: -83.547 flat angles P-C4'-P energy: -60.916 tors. eta vs tors. theta energy: -120.578 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1445.990021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.990021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.790021 (E_RNA) where: Base-Base interactions energy: -863.144 where: short stacking energy: -400.257 Base-Backbone interact. energy: -3.060 local terms energy: -428.585443 where: bonds (distance) C4'-P energy: -80.930 bonds (distance) P-C4' energy: -79.480 flat angles C4'-P-C4' energy: -99.882 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -113.501 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1389.299943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.299943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.099943 (E_RNA) where: Base-Base interactions energy: -816.632 where: short stacking energy: -363.456 Base-Backbone interact. energy: -1.559 local terms energy: -410.908707 where: bonds (distance) C4'-P energy: -80.762 bonds (distance) P-C4' energy: -77.882 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -104.912 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1243.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.472711 (E_RNA) where: Base-Base interactions energy: -706.812 where: short stacking energy: -342.573 Base-Backbone interact. energy: -1.119 local terms energy: -373.542281 where: bonds (distance) C4'-P energy: -79.170 bonds (distance) P-C4' energy: -74.443 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -99.030 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1197.851204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.851204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.851204 (E_RNA) where: Base-Base interactions energy: -672.334 where: short stacking energy: -299.623 Base-Backbone interact. energy: 5.614 local terms energy: -369.130462 where: bonds (distance) C4'-P energy: -70.764 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -83.144 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -83.151 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1177.023416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.023416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.223416 (E_RNA) where: Base-Base interactions energy: -689.477 where: short stacking energy: -326.001 Base-Backbone interact. energy: -2.406 local terms energy: -321.340430 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1043.661379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.661379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.661379 (E_RNA) where: Base-Base interactions energy: -560.960 where: short stacking energy: -256.219 Base-Backbone interact. energy: -1.948 local terms energy: -327.753151 where: bonds (distance) C4'-P energy: -63.792 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -59.660 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -918.599606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.599606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.399606 (E_RNA) where: Base-Base interactions energy: -484.409 where: short stacking energy: -212.258 Base-Backbone interact. energy: -2.085 local terms energy: -271.905455 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1652.059718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.059718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.059718 (E_RNA) where: Base-Base interactions energy: -981.663 where: short stacking energy: -430.488 Base-Backbone interact. energy: -1.573 local terms energy: -479.823930 where: bonds (distance) C4'-P energy: -92.305 bonds (distance) P-C4' energy: -83.531 flat angles C4'-P-C4' energy: -107.512 flat angles P-C4'-P energy: -67.499 tors. eta vs tors. theta energy: -128.977 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1556.610348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.610348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.610348 (E_RNA) where: Base-Base interactions energy: -925.527 where: short stacking energy: -408.509 Base-Backbone interact. energy: -0.711 local terms energy: -459.372627 where: bonds (distance) C4'-P energy: -88.975 bonds (distance) P-C4' energy: -81.383 flat angles C4'-P-C4' energy: -97.923 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -128.090 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1505.939761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.939761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.739761 (E_RNA) where: Base-Base interactions energy: -870.049 where: short stacking energy: -404.318 Base-Backbone interact. energy: -0.559 local terms energy: -439.131576 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -100.720 flat angles P-C4'-P energy: -63.529 tors. eta vs tors. theta energy: -125.151 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1458.703011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.703011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.703011 (E_RNA) where: Base-Base interactions energy: -875.645 where: short stacking energy: -378.021 Base-Backbone interact. energy: -2.795 local terms energy: -409.262832 where: bonds (distance) C4'-P energy: -74.703 bonds (distance) P-C4' energy: -73.066 flat angles C4'-P-C4' energy: -97.502 flat angles P-C4'-P energy: -55.076 tors. eta vs tors. theta energy: -108.915 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1414.282057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.282057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.882057 (E_RNA) where: Base-Base interactions energy: -841.734 where: short stacking energy: -364.203 Base-Backbone interact. energy: -0.580 local terms energy: -404.568205 where: bonds (distance) C4'-P energy: -68.105 bonds (distance) P-C4' energy: -84.801 flat angles C4'-P-C4' energy: -87.565 flat angles P-C4'-P energy: -61.165 tors. eta vs tors. theta energy: -102.933 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1250.083334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.083334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.083334 (E_RNA) where: Base-Base interactions energy: -724.999 where: short stacking energy: -332.381 Base-Backbone interact. energy: 6.428 local terms energy: -369.511783 where: bonds (distance) C4'-P energy: -75.477 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1213.030338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.030338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.430338 (E_RNA) where: Base-Base interactions energy: -684.603 where: short stacking energy: -320.892 Base-Backbone interact. energy: 1.843 local terms energy: -364.670432 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -72.157 flat angles C4'-P-C4' energy: -91.664 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1169.617637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.617637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.017637 (E_RNA) where: Base-Base interactions energy: -636.760 where: short stacking energy: -288.663 Base-Backbone interact. energy: 0.149 local terms energy: -367.407033 where: bonds (distance) C4'-P energy: -69.635 bonds (distance) P-C4' energy: -74.101 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -81.640 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1028.613931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.613931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.413931 (E_RNA) where: Base-Base interactions energy: -544.063 where: short stacking energy: -242.220 Base-Backbone interact. energy: -1.407 local terms energy: -322.943823 where: bonds (distance) C4'-P energy: -75.901 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -86.596 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -966.036022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.036022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.636022 (E_RNA) where: Base-Base interactions energy: -521.620 where: short stacking energy: -232.626 Base-Backbone interact. energy: 1.221 local terms energy: -287.237149 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -74.292 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1662.875399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.875399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.875399 (E_RNA) where: Base-Base interactions energy: -1009.888 where: short stacking energy: -461.752 Base-Backbone interact. energy: -1.182 local terms energy: -462.805165 where: bonds (distance) C4'-P energy: -79.929 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -100.604 flat angles P-C4'-P energy: -69.722 tors. eta vs tors. theta energy: -129.354 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1570.257817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.257817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.257817 (E_RNA) where: Base-Base interactions energy: -941.496 where: short stacking energy: -424.175 Base-Backbone interact. energy: -0.301 local terms energy: -457.461661 where: bonds (distance) C4'-P energy: -86.719 bonds (distance) P-C4' energy: -86.993 flat angles C4'-P-C4' energy: -96.453 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -132.936 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1525.345024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.345024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.145024 (E_RNA) where: Base-Base interactions energy: -880.219 where: short stacking energy: -432.273 Base-Backbone interact. energy: -1.005 local terms energy: -456.920661 where: bonds (distance) C4'-P energy: -81.480 bonds (distance) P-C4' energy: -76.977 flat angles C4'-P-C4' energy: -98.442 flat angles P-C4'-P energy: -69.126 tors. eta vs tors. theta energy: -130.896 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1459.105714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.105714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.705714 (E_RNA) where: Base-Base interactions energy: -861.109 where: short stacking energy: -387.772 Base-Backbone interact. energy: -0.184 local terms energy: -430.413371 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -88.540 flat angles C4'-P-C4' energy: -93.780 flat angles P-C4'-P energy: -55.274 tors. eta vs tors. theta energy: -117.161 Dist. restrs. and SS energy: -167.400 (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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1412.055373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.055373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.855373 (E_RNA) where: Base-Base interactions energy: -860.615 where: short stacking energy: -373.132 Base-Backbone interact. energy: 1.399 local terms energy: -392.639972 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -83.240 flat angles C4'-P-C4' energy: -88.664 flat angles P-C4'-P energy: -54.240 tors. eta vs tors. theta energy: -105.589 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1288.357383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.357383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.357383 (E_RNA) where: Base-Base interactions energy: -716.463 where: short stacking energy: -340.479 Base-Backbone interact. energy: -1.557 local terms energy: -399.336993 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -82.413 flat angles C4'-P-C4' energy: -88.348 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -96.489 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1194.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.202311 (E_RNA) where: Base-Base interactions energy: -692.806 where: short stacking energy: -333.539 Base-Backbone interact. energy: 0.941 local terms energy: -344.337151 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -76.641 flat angles C4'-P-C4' energy: -78.350 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1173.557910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.557910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.757910 (E_RNA) where: Base-Base interactions energy: -670.067 where: short stacking energy: -304.553 Base-Backbone interact. energy: -1.123 local terms energy: -338.568111 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -79.198 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1038.153544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.153544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.553544 (E_RNA) where: Base-Base interactions energy: -558.830 where: short stacking energy: -267.518 Base-Backbone interact. energy: 0.446 local terms energy: -323.169816 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -75.370 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -951.251427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.251427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.451427 (E_RNA) where: Base-Base interactions energy: -512.484 where: short stacking energy: -230.076 Base-Backbone interact. energy: -0.969 local terms energy: -282.998907 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: -154.800 (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: 141 Temperature: 0.900000 Total energy: -1615.612630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.612630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.612630 (E_RNA) where: Base-Base interactions energy: -958.589 where: short stacking energy: -425.059 Base-Backbone interact. energy: -0.599 local terms energy: -467.424053 where: bonds (distance) C4'-P energy: -84.949 bonds (distance) P-C4' energy: -80.738 flat angles C4'-P-C4' energy: -98.207 flat angles P-C4'-P energy: -70.048 tors. eta vs tors. theta energy: -133.482 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1555.576953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.576953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.576953 (E_RNA) where: Base-Base interactions energy: -927.277 where: short stacking energy: -422.788 Base-Backbone interact. energy: -0.207 local terms energy: -457.092977 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -79.871 flat angles C4'-P-C4' energy: -102.540 flat angles P-C4'-P energy: -61.642 tors. eta vs tors. theta energy: -133.302 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1526.518551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.518551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.718551 (E_RNA) where: Base-Base interactions energy: -897.867 where: short stacking energy: -424.981 Base-Backbone interact. energy: -0.845 local terms energy: -446.006384 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -87.406 flat angles C4'-P-C4' energy: -98.543 flat angles P-C4'-P energy: -69.566 tors. eta vs tors. theta energy: -131.488 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1468.607151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.607151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.807151 (E_RNA) where: Base-Base interactions energy: -870.408 where: short stacking energy: -392.672 Base-Backbone interact. energy: -1.186 local terms energy: -424.213185 where: bonds (distance) C4'-P energy: -79.100 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -88.143 flat angles P-C4'-P energy: -63.253 tors. eta vs tors. theta energy: -121.688 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1404.656232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.656232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.056232 (E_RNA) where: Base-Base interactions energy: -842.094 where: short stacking energy: -363.414 Base-Backbone interact. energy: -1.464 local terms energy: -386.499048 where: bonds (distance) C4'-P energy: -65.302 bonds (distance) P-C4' energy: -79.444 flat angles C4'-P-C4' energy: -76.612 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -108.071 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1299.078932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.078932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.278932 (E_RNA) where: Base-Base interactions energy: -741.382 where: short stacking energy: -364.105 Base-Backbone interact. energy: -0.991 local terms energy: -392.905847 where: bonds (distance) C4'-P energy: -75.352 bonds (distance) P-C4' energy: -67.341 flat angles C4'-P-C4' energy: -91.733 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -109.069 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1186.110443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.110443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.310443 (E_RNA) where: Base-Base interactions energy: -672.572 where: short stacking energy: -304.400 Base-Backbone interact. energy: -1.150 local terms energy: -348.588532 where: bonds (distance) C4'-P energy: -83.774 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -83.734 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1056.321714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.321714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.721714 (E_RNA) where: Base-Base interactions energy: -571.609 where: short stacking energy: -266.681 Base-Backbone interact. energy: -1.058 local terms energy: -336.055113 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -85.542 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1097.978614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.978614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.978614 (E_RNA) where: Base-Base interactions energy: -596.650 where: short stacking energy: -272.500 Base-Backbone interact. energy: -1.595 local terms energy: -337.733450 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -80.829 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -73.599 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -894.964009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.964009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.364009 (E_RNA) where: Base-Base interactions energy: -486.670 where: short stacking energy: -210.486 Base-Backbone interact. energy: -1.985 local terms energy: -267.709024 where: bonds (distance) C4'-P energy: -72.141 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1605.150904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.150904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.950904 (E_RNA) where: Base-Base interactions energy: -947.329 where: short stacking energy: -422.049 Base-Backbone interact. energy: -0.705 local terms energy: -469.916833 where: bonds (distance) C4'-P energy: -83.372 bonds (distance) P-C4' energy: -89.109 flat angles C4'-P-C4' energy: -96.812 flat angles P-C4'-P energy: -65.854 tors. eta vs tors. theta energy: -134.770 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1588.621230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.621230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.821230 (E_RNA) where: Base-Base interactions energy: -943.256 where: short stacking energy: -438.155 Base-Backbone interact. energy: -0.712 local terms energy: -480.852960 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -93.381 flat angles C4'-P-C4' energy: -106.193 flat angles P-C4'-P energy: -71.417 tors. eta vs tors. theta energy: -135.356 Dist. restrs. and SS energy: -163.800 (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: 142 Temperature: 1.000000 Total energy: -1495.471865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.471865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.871865 (E_RNA) where: Base-Base interactions energy: -866.775 where: short stacking energy: -412.899 Base-Backbone interact. energy: 1.770 local terms energy: -446.867036 where: bonds (distance) C4'-P energy: -81.476 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -61.939 tors. eta vs tors. theta energy: -122.891 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1464.411259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.411259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.411259 (E_RNA) where: Base-Base interactions energy: -858.492 where: short stacking energy: -380.776 Base-Backbone interact. energy: -1.395 local terms energy: -433.524369 where: bonds (distance) C4'-P energy: -79.076 bonds (distance) P-C4' energy: -83.535 flat angles C4'-P-C4' energy: -92.519 flat angles P-C4'-P energy: -58.725 tors. eta vs tors. theta energy: -119.668 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1404.180422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.180422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.980422 (E_RNA) where: Base-Base interactions energy: -820.194 where: short stacking energy: -366.829 Base-Backbone interact. energy: -0.909 local terms energy: -413.877866 where: bonds (distance) C4'-P energy: -77.971 bonds (distance) P-C4' energy: -89.262 flat angles C4'-P-C4' energy: -93.885 flat angles P-C4'-P energy: -50.529 tors. eta vs tors. theta energy: -102.231 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1277.616760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.616760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.416760 (E_RNA) where: Base-Base interactions energy: -728.999 where: short stacking energy: -335.939 Base-Backbone interact. energy: 1.761 local terms energy: -399.178089 where: bonds (distance) C4'-P energy: -89.544 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -94.935 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1254.250989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.250989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.850989 (E_RNA) where: Base-Base interactions energy: -728.610 where: short stacking energy: -337.073 Base-Backbone interact. energy: -1.157 local terms energy: -348.083511 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -96.569 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1093.358897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.358897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.558897 (E_RNA) where: Base-Base interactions energy: -583.994 where: short stacking energy: -270.817 Base-Backbone interact. energy: 0.922 local terms energy: -346.486584 where: bonds (distance) C4'-P energy: -69.264 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -79.217 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1036.869707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.869707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.069707 (E_RNA) where: Base-Base interactions energy: -565.500 where: short stacking energy: -253.345 Base-Backbone interact. energy: 0.542 local terms energy: -317.112122 where: bonds (distance) C4'-P energy: -79.003 bonds (distance) P-C4' energy: -78.298 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -890.619953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.619953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.019953 (E_RNA) where: Base-Base interactions energy: -466.316 where: short stacking energy: -208.459 Base-Backbone interact. energy: -1.571 local terms energy: -284.133583 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -75.106 flat angles C4'-P-C4' energy: -86.721 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1656.100718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.100718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.500718 (E_RNA) where: Base-Base interactions energy: -992.790 where: short stacking energy: -435.214 Base-Backbone interact. energy: 0.307 local terms energy: -471.017907 where: bonds (distance) C4'-P energy: -94.344 bonds (distance) P-C4' energy: -86.683 flat angles C4'-P-C4' energy: -99.466 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -129.109 Dist. restrs. and SS energy: -192.600 (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: 143 Temperature: 0.950000 Total energy: -1609.840616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.840616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.640616 (E_RNA) where: Base-Base interactions energy: -974.772 where: short stacking energy: -441.515 Base-Backbone interact. energy: -0.878 local terms energy: -464.989898 where: bonds (distance) C4'-P energy: -78.578 bonds (distance) P-C4' energy: -88.320 flat angles C4'-P-C4' energy: -102.630 flat angles P-C4'-P energy: -68.515 tors. eta vs tors. theta energy: -126.947 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1526.177871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.177871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.377871 (E_RNA) where: Base-Base interactions energy: -886.765 where: short stacking energy: -418.959 Base-Backbone interact. energy: -1.189 local terms energy: -447.424060 where: bonds (distance) C4'-P energy: -82.712 bonds (distance) P-C4' energy: -82.479 flat angles C4'-P-C4' energy: -91.647 flat angles P-C4'-P energy: -69.086 tors. eta vs tors. theta energy: -121.499 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1455.789123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.789123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.189123 (E_RNA) where: Base-Base interactions energy: -874.011 where: short stacking energy: -411.293 Base-Backbone interact. energy: -0.772 local terms energy: -415.406553 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -84.023 flat angles P-C4'-P energy: -58.111 tors. eta vs tors. theta energy: -121.875 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1446.778552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.778552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.978552 (E_RNA) where: Base-Base interactions energy: -863.213 where: short stacking energy: -386.726 Base-Backbone interact. energy: 2.411 local terms energy: -413.176506 where: bonds (distance) C4'-P energy: -80.816 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -94.819 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -115.674 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1230.402540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.402540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.402540 (E_RNA) where: Base-Base interactions energy: -703.741 where: short stacking energy: -340.037 Base-Backbone interact. energy: -1.475 local terms energy: -363.186965 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -71.255 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -91.085 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1258.945898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.945898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.745898 (E_RNA) where: Base-Base interactions energy: -739.982 where: short stacking energy: -337.069 Base-Backbone interact. energy: -1.643 local terms energy: -339.120497 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1073.575694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.575694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.375694 (E_RNA) where: Base-Base interactions energy: -579.442 where: short stacking energy: -260.221 Base-Backbone interact. energy: -0.445 local terms energy: -333.488929 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -79.526 flat angles P-C4'-P energy: -52.397 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1036.552408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.552408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.552408 (E_RNA) where: Base-Base interactions energy: -560.970 where: short stacking energy: -257.355 Base-Backbone interact. energy: 2.512 local terms energy: -316.094895 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -933.855308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.855308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.855308 (E_RNA) where: Base-Base interactions energy: -499.142 where: short stacking energy: -208.581 Base-Backbone interact. energy: 0.130 local terms energy: -290.843026 where: bonds (distance) C4'-P energy: -74.320 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1636.316839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.316839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.716839 (E_RNA) where: Base-Base interactions energy: -977.079 where: short stacking energy: -424.814 Base-Backbone interact. energy: -3.127 local terms energy: -463.510147 where: bonds (distance) C4'-P energy: -93.258 bonds (distance) P-C4' energy: -85.446 flat angles C4'-P-C4' energy: -90.798 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -128.445 Dist. restrs. and SS energy: -192.600 (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: 144 Temperature: 0.950000 Total energy: -1557.843789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.843789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.243789 (E_RNA) where: Base-Base interactions energy: -957.481 where: short stacking energy: -425.765 Base-Backbone interact. energy: -2.258 local terms energy: -432.505092 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -83.400 flat angles C4'-P-C4' energy: -92.514 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -121.327 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1508.975979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.975979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.975979 (E_RNA) where: Base-Base interactions energy: -890.550 where: short stacking energy: -410.190 Base-Backbone interact. energy: -2.232 local terms energy: -445.194537 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -87.184 flat angles C4'-P-C4' energy: -89.084 flat angles P-C4'-P energy: -73.476 tors. eta vs tors. theta energy: -122.964 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1497.391885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.391885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.991885 (E_RNA) where: Base-Base interactions energy: -867.153 where: short stacking energy: -405.777 Base-Backbone interact. energy: -1.750 local terms energy: -434.089023 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -84.160 flat angles C4'-P-C4' energy: -86.279 flat angles P-C4'-P energy: -61.435 tors. eta vs tors. theta energy: -132.432 Dist. restrs. and SS energy: -194.400 (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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1443.164928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.164928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.564928 (E_RNA) where: Base-Base interactions energy: -852.342 where: short stacking energy: -369.765 Base-Backbone interact. energy: 2.962 local terms energy: -428.185184 where: bonds (distance) C4'-P energy: -83.926 bonds (distance) P-C4' energy: -79.708 flat angles C4'-P-C4' energy: -92.785 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -108.169 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1285.868830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.868830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.668830 (E_RNA) where: Base-Base interactions energy: -759.176 where: short stacking energy: -326.847 Base-Backbone interact. energy: 0.067 local terms energy: -366.559671 where: bonds (distance) C4'-P energy: -70.877 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -84.890 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -98.097 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1249.440187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.440187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.240187 (E_RNA) where: Base-Base interactions energy: -700.170 where: short stacking energy: -324.760 Base-Backbone interact. energy: 0.571 local terms energy: -362.641348 where: bonds (distance) C4'-P energy: -85.402 bonds (distance) P-C4' energy: -72.945 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -86.140 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1070.193796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.193796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.593796 (E_RNA) where: Base-Base interactions energy: -596.270 where: short stacking energy: -280.280 Base-Backbone interact. energy: -0.887 local terms energy: -316.436748 where: bonds (distance) C4'-P energy: -74.026 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -992.906486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.906486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.506486 (E_RNA) where: Base-Base interactions energy: -503.297 where: short stacking energy: -245.665 Base-Backbone interact. energy: -0.269 local terms energy: -339.941029 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -990.607380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.607380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.207380 (E_RNA) where: Base-Base interactions energy: -551.176 where: short stacking energy: -252.873 Base-Backbone interact. energy: 5.962 local terms energy: -286.993928 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1631.192094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.192094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.792094 (E_RNA) where: Base-Base interactions energy: -988.024 where: short stacking energy: -437.480 Base-Backbone interact. energy: -0.192 local terms energy: -448.576608 where: bonds (distance) C4'-P energy: -80.528 bonds (distance) P-C4' energy: -72.121 flat angles C4'-P-C4' energy: -96.941 flat angles P-C4'-P energy: -70.759 tors. eta vs tors. theta energy: -128.229 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1550.177436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.177436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.577436 (E_RNA) where: Base-Base interactions energy: -926.071 where: short stacking energy: -413.263 Base-Backbone interact. energy: -0.118 local terms energy: -458.387981 where: bonds (distance) C4'-P energy: -80.298 bonds (distance) P-C4' energy: -94.926 flat angles C4'-P-C4' energy: -88.923 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: -121.319 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1498.277011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.277011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.677011 (E_RNA) where: Base-Base interactions energy: -889.007 where: short stacking energy: -390.933 Base-Backbone interact. energy: -0.259 local terms energy: -443.410450 where: bonds (distance) C4'-P energy: -85.758 bonds (distance) P-C4' energy: -89.002 flat angles C4'-P-C4' energy: -87.343 flat angles P-C4'-P energy: -59.365 tors. eta vs tors. theta energy: -121.943 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1499.961826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.961826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.161826 (E_RNA) where: Base-Base interactions energy: -860.217 where: short stacking energy: -404.349 Base-Backbone interact. energy: -2.689 local terms energy: -446.255641 where: bonds (distance) C4'-P energy: -82.200 bonds (distance) P-C4' energy: -86.394 flat angles C4'-P-C4' energy: -97.142 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -127.676 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1418.676285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.676285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.276285 (E_RNA) where: Base-Base interactions energy: -853.208 where: short stacking energy: -383.217 Base-Backbone interact. energy: -0.298 local terms energy: -397.770253 where: bonds (distance) C4'-P energy: -69.171 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -83.553 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -117.219 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1268.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.542111 (E_RNA) where: Base-Base interactions energy: -726.617 where: short stacking energy: -350.352 Base-Backbone interact. energy: -1.458 local terms energy: -378.467105 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -89.005 flat angles P-C4'-P energy: -60.897 tors. eta vs tors. theta energy: -87.622 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1231.913211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.913211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.913211 (E_RNA) where: Base-Base interactions energy: -672.261 where: short stacking energy: -302.375 Base-Backbone interact. energy: -0.683 local terms energy: -378.969232 where: bonds (distance) C4'-P energy: -88.981 bonds (distance) P-C4' energy: -77.973 flat angles C4'-P-C4' energy: -78.253 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -87.346 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1076.423780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.423780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.023780 (E_RNA) where: Base-Base interactions energy: -595.207 where: short stacking energy: -279.125 Base-Backbone interact. energy: 0.295 local terms energy: -323.112265 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -73.789 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -68.275 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1011.145982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.145982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.945982 (E_RNA) where: Base-Base interactions energy: -550.372 where: short stacking energy: -256.258 Base-Backbone interact. energy: -2.584 local terms energy: -306.990154 where: bonds (distance) C4'-P energy: -69.176 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -998.295666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.295666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.495666 (E_RNA) where: Base-Base interactions energy: -527.508 where: short stacking energy: -231.105 Base-Backbone interact. energy: -1.507 local terms energy: -314.480372 where: bonds (distance) C4'-P energy: -70.991 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -80.314 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: -154.800 (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: 146 Temperature: 0.900000 Total energy: -1652.755287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.755287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.555287 (E_RNA) where: Base-Base interactions energy: -989.634 where: short stacking energy: -442.443 Base-Backbone interact. energy: -1.095 local terms energy: -465.826003 where: bonds (distance) C4'-P energy: -79.350 bonds (distance) P-C4' energy: -91.359 flat angles C4'-P-C4' energy: -98.941 flat angles P-C4'-P energy: -66.982 tors. eta vs tors. theta energy: -129.194 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1571.909997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.909997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.109997 (E_RNA) where: Base-Base interactions energy: -935.834 where: short stacking energy: -433.912 Base-Backbone interact. energy: -1.577 local terms energy: -461.698442 where: bonds (distance) C4'-P energy: -75.219 bonds (distance) P-C4' energy: -85.412 flat angles C4'-P-C4' energy: -104.306 flat angles P-C4'-P energy: -62.119 tors. eta vs tors. theta energy: -134.642 Dist. restrs. and SS energy: -172.800 (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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1525.627379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.627379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.227379 (E_RNA) where: Base-Base interactions energy: -898.412 where: short stacking energy: -402.557 Base-Backbone interact. energy: -0.529 local terms energy: -459.286417 where: bonds (distance) C4'-P energy: -85.765 bonds (distance) P-C4' energy: -91.096 flat angles C4'-P-C4' energy: -102.061 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -122.045 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1493.063367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.063367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.063367 (E_RNA) where: Base-Base interactions energy: -881.197 where: short stacking energy: -387.784 Base-Backbone interact. energy: -1.942 local terms energy: -420.923778 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -77.637 flat angles C4'-P-C4' energy: -86.595 flat angles P-C4'-P energy: -60.863 tors. eta vs tors. theta energy: -120.903 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1440.889582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.889582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.489582 (E_RNA) where: Base-Base interactions energy: -851.687 where: short stacking energy: -393.736 Base-Backbone interact. energy: -1.112 local terms energy: -420.689936 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -96.019 flat angles P-C4'-P energy: -66.997 tors. eta vs tors. theta energy: -119.161 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1299.436670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.436670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.236670 (E_RNA) where: Base-Base interactions energy: -725.438 where: short stacking energy: -342.304 Base-Backbone interact. energy: -1.590 local terms energy: -412.209149 where: bonds (distance) C4'-P energy: -80.728 bonds (distance) P-C4' energy: -85.882 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -61.381 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1266.516555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.516555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.116555 (E_RNA) where: Base-Base interactions energy: -736.500 where: short stacking energy: -346.285 Base-Backbone interact. energy: 1.636 local terms energy: -355.253147 where: bonds (distance) C4'-P energy: -70.379 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -91.868 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1110.959153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.959153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.759153 (E_RNA) where: Base-Base interactions energy: -633.906 where: short stacking energy: -297.913 Base-Backbone interact. energy: -0.128 local terms energy: -316.725443 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -71.309 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1032.325033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.325033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.125033 (E_RNA) where: Base-Base interactions energy: -546.062 where: short stacking energy: -266.215 Base-Backbone interact. energy: -1.179 local terms energy: -324.884390 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -993.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.594446 (E_RNA) where: Base-Base interactions energy: -537.570 where: short stacking energy: -245.632 Base-Backbone interact. energy: -0.128 local terms energy: -297.896702 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1693.151761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.151761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.551761 (E_RNA) where: Base-Base interactions energy: -1011.407 where: short stacking energy: -438.428 Base-Backbone interact. energy: -0.590 local terms energy: -488.555187 where: bonds (distance) C4'-P energy: -91.548 bonds (distance) P-C4' energy: -89.352 flat angles C4'-P-C4' energy: -97.359 flat angles P-C4'-P energy: -78.983 tors. eta vs tors. theta energy: -131.313 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1580.755600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.755600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.755600 (E_RNA) where: Base-Base interactions energy: -950.005 where: short stacking energy: -437.052 Base-Backbone interact. energy: -1.611 local terms energy: -458.140029 where: bonds (distance) C4'-P energy: -90.042 bonds (distance) P-C4' energy: -75.166 flat angles C4'-P-C4' energy: -95.581 flat angles P-C4'-P energy: -69.659 tors. eta vs tors. theta energy: -127.692 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1521.086215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.086215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.286215 (E_RNA) where: Base-Base interactions energy: -892.289 where: short stacking energy: -378.746 Base-Backbone interact. energy: -1.785 local terms energy: -454.211983 where: bonds (distance) C4'-P energy: -83.484 bonds (distance) P-C4' energy: -89.499 flat angles C4'-P-C4' energy: -92.556 flat angles P-C4'-P energy: -69.096 tors. eta vs tors. theta energy: -119.577 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1483.855511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.855511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.855511 (E_RNA) where: Base-Base interactions energy: -875.974 where: short stacking energy: -389.416 Base-Backbone interact. energy: -1.911 local terms energy: -425.970217 where: bonds (distance) C4'-P energy: -95.019 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -91.056 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -122.330 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1448.601547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.601547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.401547 (E_RNA) where: Base-Base interactions energy: -850.150 where: short stacking energy: -378.452 Base-Backbone interact. energy: 0.508 local terms energy: -438.759685 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -76.558 flat angles C4'-P-C4' energy: -98.929 flat angles P-C4'-P energy: -66.901 tors. eta vs tors. theta energy: -121.184 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1256.111192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.111192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.511192 (E_RNA) where: Base-Base interactions energy: -722.072 where: short stacking energy: -348.120 Base-Backbone interact. energy: -0.987 local terms energy: -376.452301 where: bonds (distance) C4'-P energy: -70.184 bonds (distance) P-C4' energy: -79.824 flat angles C4'-P-C4' energy: -81.263 flat angles P-C4'-P energy: -59.041 tors. eta vs tors. theta energy: -86.140 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1287.758662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.758662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.558662 (E_RNA) where: Base-Base interactions energy: -710.544 where: short stacking energy: -323.945 Base-Backbone interact. energy: 1.339 local terms energy: -382.353781 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -95.068 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -93.148 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1132.331685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.331685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.531685 (E_RNA) where: Base-Base interactions energy: -623.834 where: short stacking energy: -298.405 Base-Backbone interact. energy: 1.236 local terms energy: -345.933814 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1023.367572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.367572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.567572 (E_RNA) where: Base-Base interactions energy: -564.305 where: short stacking energy: -261.510 Base-Backbone interact. energy: -1.215 local terms energy: -303.046654 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -77.491 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -997.187717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.187717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.387717 (E_RNA) where: Base-Base interactions energy: -539.958 where: short stacking energy: -234.382 Base-Backbone interact. energy: 1.812 local terms energy: -295.241303 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -80.217 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: -163.800 (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: 148 Temperature: 0.900000 Total energy: -1650.560106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.560106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.360106 (E_RNA) where: Base-Base interactions energy: -1009.279 where: short stacking energy: -454.418 Base-Backbone interact. energy: -1.203 local terms energy: -443.877945 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -82.693 flat angles C4'-P-C4' energy: -92.620 flat angles P-C4'-P energy: -67.949 tors. eta vs tors. theta energy: -129.502 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1536.747218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.747218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.547218 (E_RNA) where: Base-Base interactions energy: -910.601 where: short stacking energy: -410.890 Base-Backbone interact. energy: -2.177 local terms energy: -454.768594 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -78.892 flat angles C4'-P-C4' energy: -95.147 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -131.375 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1543.551721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.551721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.751721 (E_RNA) where: Base-Base interactions energy: -896.424 where: short stacking energy: -417.907 Base-Backbone interact. energy: -2.183 local terms energy: -454.145038 where: bonds (distance) C4'-P energy: -80.310 bonds (distance) P-C4' energy: -87.927 flat angles C4'-P-C4' energy: -93.572 flat angles P-C4'-P energy: -63.522 tors. eta vs tors. theta energy: -128.815 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1462.640689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.640689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.640689 (E_RNA) where: Base-Base interactions energy: -864.877 where: short stacking energy: -381.024 Base-Backbone interact. energy: 0.376 local terms energy: -427.139494 where: bonds (distance) C4'-P energy: -82.232 bonds (distance) P-C4' energy: -75.313 flat angles C4'-P-C4' energy: -97.190 flat angles P-C4'-P energy: -58.985 tors. eta vs tors. theta energy: -113.420 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1475.495618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.495618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.895618 (E_RNA) where: Base-Base interactions energy: -885.396 where: short stacking energy: -403.923 Base-Backbone interact. energy: -1.760 local terms energy: -413.739372 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -77.849 flat angles C4'-P-C4' energy: -89.478 flat angles P-C4'-P energy: -55.743 tors. eta vs tors. theta energy: -124.528 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1244.293144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.293144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.693144 (E_RNA) where: Base-Base interactions energy: -703.937 where: short stacking energy: -341.041 Base-Backbone interact. energy: 1.016 local terms energy: -375.772694 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -85.589 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -95.838 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1315.765256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.765256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.765256 (E_RNA) where: Base-Base interactions energy: -735.731 where: short stacking energy: -337.709 Base-Backbone interact. energy: 2.043 local terms energy: -384.076959 where: bonds (distance) C4'-P energy: -78.166 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -83.359 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -91.769 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1115.155048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.155048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.355048 (E_RNA) where: Base-Base interactions energy: -603.596 where: short stacking energy: -297.397 Base-Backbone interact. energy: -2.309 local terms energy: -354.450164 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -79.344 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -84.434 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1033.974504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.974504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.774504 (E_RNA) where: Base-Base interactions energy: -562.499 where: short stacking energy: -260.096 Base-Backbone interact. energy: -1.548 local terms energy: -309.727259 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -995.113121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.113121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.113121 (E_RNA) where: Base-Base interactions energy: -515.264 where: short stacking energy: -234.559 Base-Backbone interact. energy: -0.460 local terms energy: -317.388880 where: bonds (distance) C4'-P energy: -76.316 bonds (distance) P-C4' energy: -74.244 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1664.726765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.726765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.526765 (E_RNA) where: Base-Base interactions energy: -1008.072 where: short stacking energy: -441.424 Base-Backbone interact. energy: 0.165 local terms energy: -460.619787 where: bonds (distance) C4'-P energy: -83.897 bonds (distance) P-C4' energy: -92.095 flat angles C4'-P-C4' energy: -93.134 flat angles P-C4'-P energy: -68.864 tors. eta vs tors. theta energy: -122.630 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1554.612970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.612970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.212970 (E_RNA) where: Base-Base interactions energy: -927.594 where: short stacking energy: -424.664 Base-Backbone interact. energy: -1.074 local terms energy: -458.545221 where: bonds (distance) C4'-P energy: -84.850 bonds (distance) P-C4' energy: -82.780 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -62.458 tors. eta vs tors. theta energy: -136.259 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1518.934171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.934171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.734171 (E_RNA) where: Base-Base interactions energy: -892.727 where: short stacking energy: -408.141 Base-Backbone interact. energy: -0.742 local terms energy: -438.265703 where: bonds (distance) C4'-P energy: -86.934 bonds (distance) P-C4' energy: -84.568 flat angles C4'-P-C4' energy: -88.762 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -122.448 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1536.519051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.519051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.919051 (E_RNA) where: Base-Base interactions energy: -927.808 where: short stacking energy: -437.125 Base-Backbone interact. energy: 5.226 local terms energy: -439.336409 where: bonds (distance) C4'-P energy: -78.599 bonds (distance) P-C4' energy: -81.478 flat angles C4'-P-C4' energy: -83.425 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -133.012 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1446.479527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.479527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.479527 (E_RNA) where: Base-Base interactions energy: -890.036 where: short stacking energy: -378.602 Base-Backbone interact. energy: 2.289 local terms energy: -387.733130 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -91.618 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -106.463 Dist. restrs. and SS energy: -171.000 (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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1391.356076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.356076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.556076 (E_RNA) where: Base-Base interactions energy: -802.872 where: short stacking energy: -370.668 Base-Backbone interact. energy: 8.637 local terms energy: -406.321209 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -87.079 flat angles C4'-P-C4' energy: -84.617 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -106.264 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1209.853811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.853811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.653811 (E_RNA) where: Base-Base interactions energy: -689.269 where: short stacking energy: -326.269 Base-Backbone interact. energy: 0.614 local terms energy: -360.998819 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -77.290 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -54.370 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1120.013414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.013414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.213414 (E_RNA) where: Base-Base interactions energy: -607.338 where: short stacking energy: -298.431 Base-Backbone interact. energy: -1.079 local terms energy: -347.795572 where: bonds (distance) C4'-P energy: -66.396 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -80.092 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1041.431138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.431138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.031138 (E_RNA) where: Base-Base interactions energy: -561.778 where: short stacking energy: -242.883 Base-Backbone interact. energy: -0.957 local terms energy: -320.296356 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -82.291 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -975.075724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.075724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.875724 (E_RNA) where: Base-Base interactions energy: -516.422 where: short stacking energy: -233.430 Base-Backbone interact. energy: -1.175 local terms energy: -297.278764 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -76.098 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1655.790542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.790542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.590542 (E_RNA) where: Base-Base interactions energy: -1001.005 where: short stacking energy: -438.756 Base-Backbone interact. energy: 0.435 local terms energy: -459.021303 where: bonds (distance) C4'-P energy: -80.997 bonds (distance) P-C4' energy: -84.481 flat angles C4'-P-C4' energy: -98.935 flat angles P-C4'-P energy: -67.512 tors. eta vs tors. theta energy: -127.097 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1568.666480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.666480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.466480 (E_RNA) where: Base-Base interactions energy: -936.783 where: short stacking energy: -431.055 Base-Backbone interact. energy: -1.190 local terms energy: -461.493983 where: bonds (distance) C4'-P energy: -84.353 bonds (distance) P-C4' energy: -84.052 flat angles C4'-P-C4' energy: -88.638 flat angles P-C4'-P energy: -69.347 tors. eta vs tors. theta energy: -135.104 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1567.603485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.603485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.803485 (E_RNA) where: Base-Base interactions energy: -940.296 where: short stacking energy: -410.581 Base-Backbone interact. energy: -1.962 local terms energy: -452.545297 where: bonds (distance) C4'-P energy: -74.300 bonds (distance) P-C4' energy: -89.584 flat angles C4'-P-C4' energy: -100.632 flat angles P-C4'-P energy: -65.725 tors. eta vs tors. theta energy: -122.304 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1493.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.730164 (E_RNA) where: Base-Base interactions energy: -875.562 where: short stacking energy: -397.925 Base-Backbone interact. energy: 1.158 local terms energy: -430.325938 where: bonds (distance) C4'-P energy: -67.806 bonds (distance) P-C4' energy: -83.084 flat angles C4'-P-C4' energy: -88.640 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -127.339 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1392.249390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.249390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.649390 (E_RNA) where: Base-Base interactions energy: -799.673 where: short stacking energy: -384.442 Base-Backbone interact. energy: 8.234 local terms energy: -408.210368 where: bonds (distance) C4'-P energy: -72.210 bonds (distance) P-C4' energy: -79.466 flat angles C4'-P-C4' energy: -88.930 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -117.934 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1357.330784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.330784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.530784 (E_RNA) where: Base-Base interactions energy: -785.318 where: short stacking energy: -355.314 Base-Backbone interact. energy: -0.306 local terms energy: -407.906922 where: bonds (distance) C4'-P energy: -75.685 bonds (distance) P-C4' energy: -82.462 flat angles C4'-P-C4' energy: -84.588 flat angles P-C4'-P energy: -56.694 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1212.654564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.654564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.054564 (E_RNA) where: Base-Base interactions energy: -683.649 where: short stacking energy: -311.181 Base-Backbone interact. energy: 0.866 local terms energy: -373.271907 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -67.255 tors. eta vs tors. theta energy: -89.870 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1120.440252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.440252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.640252 (E_RNA) where: Base-Base interactions energy: -613.460 where: short stacking energy: -281.983 Base-Backbone interact. energy: 0.474 local terms energy: -343.653970 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -80.467 flat angles P-C4'-P energy: -51.096 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1032.757081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.757081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.157081 (E_RNA) where: Base-Base interactions energy: -549.017 where: short stacking energy: -244.254 Base-Backbone interact. energy: 1.015 local terms energy: -328.154537 where: bonds (distance) C4'-P energy: -69.136 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -957.341730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.341730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.941730 (E_RNA) where: Base-Base interactions energy: -484.967 where: short stacking energy: -224.372 Base-Backbone interact. energy: 3.820 local terms energy: -317.794695 where: bonds (distance) C4'-P energy: -77.079 bonds (distance) P-C4' energy: -82.802 flat angles C4'-P-C4' energy: -72.597 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1669.814080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.814080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.414080 (E_RNA) where: Base-Base interactions energy: -1014.012 where: short stacking energy: -449.922 Base-Backbone interact. energy: -1.417 local terms energy: -459.984711 where: bonds (distance) C4'-P energy: -84.096 bonds (distance) P-C4' energy: -91.874 flat angles C4'-P-C4' energy: -100.009 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -130.124 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1588.352647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.352647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.352647 (E_RNA) where: Base-Base interactions energy: -952.283 where: short stacking energy: -420.674 Base-Backbone interact. energy: -2.274 local terms energy: -462.795351 where: bonds (distance) C4'-P energy: -83.853 bonds (distance) P-C4' energy: -82.748 flat angles C4'-P-C4' energy: -96.020 flat angles P-C4'-P energy: -69.274 tors. eta vs tors. theta energy: -130.900 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1536.211124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.211124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.411124 (E_RNA) where: Base-Base interactions energy: -926.743 where: short stacking energy: -425.746 Base-Backbone interact. energy: -0.606 local terms energy: -445.061936 where: bonds (distance) C4'-P energy: -71.031 bonds (distance) P-C4' energy: -82.917 flat angles C4'-P-C4' energy: -102.962 flat angles P-C4'-P energy: -62.043 tors. eta vs tors. theta energy: -126.109 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1490.449063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.449063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.449063 (E_RNA) where: Base-Base interactions energy: -865.930 where: short stacking energy: -395.265 Base-Backbone interact. energy: -1.151 local terms energy: -434.368903 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -94.055 flat angles P-C4'-P energy: -67.474 tors. eta vs tors. theta energy: -124.053 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1399.563375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.563375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.363375 (E_RNA) where: Base-Base interactions energy: -803.943 where: short stacking energy: -357.836 Base-Backbone interact. energy: 2.317 local terms energy: -401.737421 where: bonds (distance) C4'-P energy: -63.340 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -100.560 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -106.999 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1369.393106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.393106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.993106 (E_RNA) where: Base-Base interactions energy: -832.520 where: short stacking energy: -369.226 Base-Backbone interact. energy: -1.285 local terms energy: -377.188111 where: bonds (distance) C4'-P energy: -67.416 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -108.923 Dist. restrs. and SS energy: -158.400 (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: 151 Temperature: 1.200000 Total energy: -1191.903490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.903490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.103490 (E_RNA) where: Base-Base interactions energy: -685.312 where: short stacking energy: -320.675 Base-Backbone interact. energy: 4.358 local terms energy: -347.149255 where: bonds (distance) C4'-P energy: -70.564 bonds (distance) P-C4' energy: -68.408 flat angles C4'-P-C4' energy: -77.177 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -80.253 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1124.834362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.834362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.034362 (E_RNA) where: Base-Base interactions energy: -622.018 where: short stacking energy: -300.482 Base-Backbone interact. energy: -2.680 local terms energy: -336.336709 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -80.124 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -80.846 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1031.118321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.118321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.718321 (E_RNA) where: Base-Base interactions energy: -555.651 where: short stacking energy: -249.102 Base-Backbone interact. energy: -0.715 local terms energy: -316.352339 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -71.550 flat angles C4'-P-C4' energy: -77.515 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -980.513840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.513840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.713840 (E_RNA) where: Base-Base interactions energy: -524.602 where: short stacking energy: -235.636 Base-Backbone interact. energy: -1.079 local terms energy: -300.033320 where: bonds (distance) C4'-P energy: -70.899 bonds (distance) P-C4' energy: -73.899 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: -154.800 (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: 152 Temperature: 0.900000 Total energy: -1666.238365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.238365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.238365 (E_RNA) where: Base-Base interactions energy: -990.974 where: short stacking energy: -444.474 Base-Backbone interact. energy: 0.591 local terms energy: -477.854955 where: bonds (distance) C4'-P energy: -79.903 bonds (distance) P-C4' energy: -90.411 flat angles C4'-P-C4' energy: -99.706 flat angles P-C4'-P energy: -65.813 tors. eta vs tors. theta energy: -142.022 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1601.702709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.702709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.702709 (E_RNA) where: Base-Base interactions energy: -963.806 where: short stacking energy: -433.890 Base-Backbone interact. energy: -0.545 local terms energy: -466.352098 where: bonds (distance) C4'-P energy: -72.678 bonds (distance) P-C4' energy: -87.828 flat angles C4'-P-C4' energy: -107.338 flat angles P-C4'-P energy: -70.354 tors. eta vs tors. theta energy: -128.154 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1522.851285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.851285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.851285 (E_RNA) where: Base-Base interactions energy: -901.417 where: short stacking energy: -395.818 Base-Backbone interact. energy: -2.307 local terms energy: -448.126715 where: bonds (distance) C4'-P energy: -90.555 bonds (distance) P-C4' energy: -80.278 flat angles C4'-P-C4' energy: -93.982 flat angles P-C4'-P energy: -59.341 tors. eta vs tors. theta energy: -123.970 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1491.014686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.014686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.814686 (E_RNA) where: Base-Base interactions energy: -869.782 where: short stacking energy: -407.156 Base-Backbone interact. energy: -3.132 local terms energy: -421.900339 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -81.765 flat angles C4'-P-C4' energy: -94.937 flat angles P-C4'-P energy: -63.336 tors. eta vs tors. theta energy: -113.391 Dist. restrs. and SS energy: -196.200 (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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1420.332251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.332251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.732251 (E_RNA) where: Base-Base interactions energy: -845.442 where: short stacking energy: -367.085 Base-Backbone interact. energy: -1.640 local terms energy: -407.650216 where: bonds (distance) C4'-P energy: -75.532 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -86.531 flat angles P-C4'-P energy: -68.115 tors. eta vs tors. theta energy: -111.419 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1363.090522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.090522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.290522 (E_RNA) where: Base-Base interactions energy: -806.789 where: short stacking energy: -361.268 Base-Backbone interact. energy: 3.652 local terms energy: -369.153477 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -84.425 flat angles C4'-P-C4' energy: -75.342 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -99.861 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1212.545113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.545113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.545113 (E_RNA) where: Base-Base interactions energy: -695.342 where: short stacking energy: -327.387 Base-Backbone interact. energy: -1.019 local terms energy: -354.184211 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -92.845 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1170.041427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.041427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.641427 (E_RNA) where: Base-Base interactions energy: -645.365 where: short stacking energy: -307.759 Base-Backbone interact. energy: -2.924 local terms energy: -363.351636 where: bonds (distance) C4'-P energy: -74.084 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -82.209 flat angles P-C4'-P energy: -61.210 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -980.720661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.720661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.520661 (E_RNA) where: Base-Base interactions energy: -540.205 where: short stacking energy: -252.477 Base-Backbone interact. energy: -1.231 local terms energy: -279.083870 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -72.356 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1048.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.234024 (E_RNA) where: Base-Base interactions energy: -588.641 where: short stacking energy: -275.342 Base-Backbone interact. energy: -0.678 local terms energy: -296.914315 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -70.207 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1651.952413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.952413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.152413 (E_RNA) where: Base-Base interactions energy: -1029.882 where: short stacking energy: -449.519 Base-Backbone interact. energy: 3.933 local terms energy: -435.203788 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -98.954 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -125.030 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1612.072865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.072865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.672865 (E_RNA) where: Base-Base interactions energy: -968.984 where: short stacking energy: -448.770 Base-Backbone interact. energy: -1.806 local terms energy: -464.882864 where: bonds (distance) C4'-P energy: -73.534 bonds (distance) P-C4' energy: -92.721 flat angles C4'-P-C4' energy: -99.282 flat angles P-C4'-P energy: -65.583 tors. eta vs tors. theta energy: -133.764 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1516.783002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.783002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.383002 (E_RNA) where: Base-Base interactions energy: -890.991 where: short stacking energy: -409.307 Base-Backbone interact. energy: -2.715 local terms energy: -455.677624 where: bonds (distance) C4'-P energy: -76.879 bonds (distance) P-C4' energy: -89.218 flat angles C4'-P-C4' energy: -94.945 flat angles P-C4'-P energy: -72.059 tors. eta vs tors. theta energy: -122.576 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1487.377079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.377079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.177079 (E_RNA) where: Base-Base interactions energy: -862.194 where: short stacking energy: -405.448 Base-Backbone interact. energy: -0.456 local terms energy: -428.526997 where: bonds (distance) C4'-P energy: -83.253 bonds (distance) P-C4' energy: -82.710 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -124.087 Dist. restrs. and SS energy: -196.200 (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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1391.158505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.158505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.958505 (E_RNA) where: Base-Base interactions energy: -841.523 where: short stacking energy: -387.462 Base-Backbone interact. energy: -0.414 local terms energy: -389.021465 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -81.109 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -109.538 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1331.499836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.499836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.099836 (E_RNA) where: Base-Base interactions energy: -773.246 where: short stacking energy: -335.275 Base-Backbone interact. energy: 2.825 local terms energy: -375.678379 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -82.962 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -98.329 Dist. restrs. and SS energy: -185.400 (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: 153 Temperature: 1.200000 Total energy: -1244.182894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.182894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.182894 (E_RNA) where: Base-Base interactions energy: -725.103 where: short stacking energy: -326.458 Base-Backbone interact. energy: -0.177 local terms energy: -356.903322 where: bonds (distance) C4'-P energy: -75.121 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -91.730 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1091.778834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.778834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.778834 (E_RNA) where: Base-Base interactions energy: -581.313 where: short stacking energy: -253.678 Base-Backbone interact. energy: -2.304 local terms energy: -355.161803 where: bonds (distance) C4'-P energy: -79.562 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1013.286853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.286853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.886853 (E_RNA) where: Base-Base interactions energy: -544.562 where: short stacking energy: -239.070 Base-Backbone interact. energy: -1.402 local terms energy: -290.922423 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1001.580998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.580998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.380998 (E_RNA) where: Base-Base interactions energy: -546.968 where: short stacking energy: -243.972 Base-Backbone interact. energy: 2.281 local terms energy: -296.694222 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -58.617 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1659.357567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.357567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.757567 (E_RNA) where: Base-Base interactions energy: -986.072 where: short stacking energy: -447.517 Base-Backbone interact. energy: -0.815 local terms energy: -479.870967 where: bonds (distance) C4'-P energy: -90.631 bonds (distance) P-C4' energy: -90.167 flat angles C4'-P-C4' energy: -99.611 flat angles P-C4'-P energy: -73.054 tors. eta vs tors. theta energy: -126.407 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1575.465834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.465834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.465834 (E_RNA) where: Base-Base interactions energy: -941.920 where: short stacking energy: -413.959 Base-Backbone interact. energy: -1.337 local terms energy: -461.209285 where: bonds (distance) C4'-P energy: -90.040 bonds (distance) P-C4' energy: -91.716 flat angles C4'-P-C4' energy: -96.957 flat angles P-C4'-P energy: -62.762 tors. eta vs tors. theta energy: -119.734 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1528.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.238324 (E_RNA) where: Base-Base interactions energy: -901.259 where: short stacking energy: -427.197 Base-Backbone interact. energy: -0.988 local terms energy: -431.991604 where: bonds (distance) C4'-P energy: -79.355 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -91.136 flat angles P-C4'-P energy: -58.896 tors. eta vs tors. theta energy: -129.225 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1533.308432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.308432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.308432 (E_RNA) where: Base-Base interactions energy: -931.110 where: short stacking energy: -397.428 Base-Backbone interact. energy: -0.338 local terms energy: -430.859590 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -82.804 flat angles C4'-P-C4' energy: -96.340 flat angles P-C4'-P energy: -58.870 tors. eta vs tors. theta energy: -118.423 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1397.882793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.882793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.282793 (E_RNA) where: Base-Base interactions energy: -817.104 where: short stacking energy: -374.575 Base-Backbone interact. energy: 0.783 local terms energy: -415.961956 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -87.463 flat angles C4'-P-C4' energy: -85.216 flat angles P-C4'-P energy: -63.574 tors. eta vs tors. theta energy: -112.011 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1320.358154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.358154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.158154 (E_RNA) where: Base-Base interactions energy: -768.720 where: short stacking energy: -352.322 Base-Backbone interact. energy: 0.219 local terms energy: -364.657228 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1231.827083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.827083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.227083 (E_RNA) where: Base-Base interactions energy: -698.427 where: short stacking energy: -342.366 Base-Backbone interact. energy: -1.867 local terms energy: -365.932996 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -78.563 flat angles C4'-P-C4' energy: -84.518 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -88.259 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1099.792295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.792295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.592295 (E_RNA) where: Base-Base interactions energy: -594.768 where: short stacking energy: -277.577 Base-Backbone interact. energy: 0.123 local terms energy: -353.947506 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -73.902 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1036.146298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.146298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.946298 (E_RNA) where: Base-Base interactions energy: -567.598 where: short stacking energy: -249.897 Base-Backbone interact. energy: -2.136 local terms energy: -297.212356 where: bonds (distance) C4'-P energy: -72.557 bonds (distance) P-C4' energy: -67.919 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1009.388654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.388654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.788654 (E_RNA) where: Base-Base interactions energy: -539.707 where: short stacking energy: -249.899 Base-Backbone interact. energy: -1.150 local terms energy: -311.931346 where: bonds (distance) C4'-P energy: -70.798 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1651.188997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.188997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.588997 (E_RNA) where: Base-Base interactions energy: -993.064 where: short stacking energy: -437.227 Base-Backbone interact. energy: -1.482 local terms energy: -464.042827 where: bonds (distance) C4'-P energy: -92.812 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -99.758 flat angles P-C4'-P energy: -65.887 tors. eta vs tors. theta energy: -123.680 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1599.881274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.881274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.481274 (E_RNA) where: Base-Base interactions energy: -939.407 where: short stacking energy: -421.098 Base-Backbone interact. energy: -1.255 local terms energy: -482.819997 where: bonds (distance) C4'-P energy: -80.037 bonds (distance) P-C4' energy: -91.371 flat angles C4'-P-C4' energy: -97.122 flat angles P-C4'-P energy: -79.726 tors. eta vs tors. theta energy: -134.563 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1536.288023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.288023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.488023 (E_RNA) where: Base-Base interactions energy: -897.672 where: short stacking energy: -416.895 Base-Backbone interact. energy: -0.779 local terms energy: -447.037489 where: bonds (distance) C4'-P energy: -90.440 bonds (distance) P-C4' energy: -83.353 flat angles C4'-P-C4' energy: -85.750 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -125.742 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1471.822848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.822848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.022848 (E_RNA) where: Base-Base interactions energy: -898.478 where: short stacking energy: -406.115 Base-Backbone interact. energy: -1.020 local terms energy: -408.524443 where: bonds (distance) C4'-P energy: -81.473 bonds (distance) P-C4' energy: -71.071 flat angles C4'-P-C4' energy: -91.151 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -113.776 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1386.207164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.207164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.407164 (E_RNA) where: Base-Base interactions energy: -814.275 where: short stacking energy: -369.218 Base-Backbone interact. energy: -0.793 local terms energy: -407.339095 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -78.522 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -65.388 tors. eta vs tors. theta energy: -110.762 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1339.210140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.210140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.410140 (E_RNA) where: Base-Base interactions energy: -762.981 where: short stacking energy: -352.507 Base-Backbone interact. energy: 6.689 local terms energy: -383.118078 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -73.810 flat angles C4'-P-C4' energy: -87.301 flat angles P-C4'-P energy: -61.455 tors. eta vs tors. theta energy: -90.419 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1208.571539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.571539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.771539 (E_RNA) where: Base-Base interactions energy: -672.299 where: short stacking energy: -311.308 Base-Backbone interact. energy: -1.254 local terms energy: -380.218289 where: bonds (distance) C4'-P energy: -81.048 bonds (distance) P-C4' energy: -78.004 flat angles C4'-P-C4' energy: -79.533 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -83.835 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1154.888374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.888374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.288374 (E_RNA) where: Base-Base interactions energy: -623.781 where: short stacking energy: -294.801 Base-Backbone interact. energy: -0.717 local terms energy: -373.790750 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -59.266 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1099.486718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.486718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.086718 (E_RNA) where: Base-Base interactions energy: -570.565 where: short stacking energy: -255.959 Base-Backbone interact. energy: -1.349 local terms energy: -342.172146 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -82.589 flat angles C4'-P-C4' energy: -77.143 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -68.882 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1013.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.043864 (E_RNA) where: Base-Base interactions energy: -560.675 where: short stacking energy: -273.524 Base-Backbone interact. energy: 0.703 local terms energy: -300.071825 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1643.309316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.309316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.709316 (E_RNA) where: Base-Base interactions energy: -985.798 where: short stacking energy: -443.904 Base-Backbone interact. energy: -1.581 local terms energy: -472.330957 where: bonds (distance) C4'-P energy: -93.945 bonds (distance) P-C4' energy: -81.038 flat angles C4'-P-C4' energy: -102.294 flat angles P-C4'-P energy: -65.967 tors. eta vs tors. theta energy: -129.086 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1604.659272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.659272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.259272 (E_RNA) where: Base-Base interactions energy: -964.750 where: short stacking energy: -425.003 Base-Backbone interact. energy: -1.570 local terms energy: -461.939071 where: bonds (distance) C4'-P energy: -91.868 bonds (distance) P-C4' energy: -86.321 flat angles C4'-P-C4' energy: -102.628 flat angles P-C4'-P energy: -59.322 tors. eta vs tors. theta energy: -121.800 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1538.016466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.016466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.616466 (E_RNA) where: Base-Base interactions energy: -918.238 where: short stacking energy: -435.853 Base-Backbone interact. energy: -1.951 local terms energy: -423.427366 where: bonds (distance) C4'-P energy: -80.010 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -132.196 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1499.037532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.037532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.237532 (E_RNA) where: Base-Base interactions energy: -907.291 where: short stacking energy: -407.813 Base-Backbone interact. energy: -0.215 local terms energy: -418.732432 where: bonds (distance) C4'-P energy: -70.429 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -89.548 flat angles P-C4'-P energy: -61.855 tors. eta vs tors. theta energy: -123.266 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1430.004023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.004023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.604023 (E_RNA) where: Base-Base interactions energy: -826.853 where: short stacking energy: -389.758 Base-Backbone interact. energy: -1.984 local terms energy: -433.766473 where: bonds (distance) C4'-P energy: -76.603 bonds (distance) P-C4' energy: -79.620 flat angles C4'-P-C4' energy: -93.820 flat angles P-C4'-P energy: -62.925 tors. eta vs tors. theta energy: -120.798 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1347.758805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.758805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.958805 (E_RNA) where: Base-Base interactions energy: -741.979 where: short stacking energy: -360.938 Base-Backbone interact. energy: -0.027 local terms energy: -405.953532 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -79.093 flat angles C4'-P-C4' energy: -95.997 flat angles P-C4'-P energy: -59.329 tors. eta vs tors. theta energy: -96.988 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1261.253654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.253654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.653654 (E_RNA) where: Base-Base interactions energy: -726.920 where: short stacking energy: -339.485 Base-Backbone interact. energy: -0.292 local terms energy: -377.440963 where: bonds (distance) C4'-P energy: -76.408 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -89.873 flat angles P-C4'-P energy: -62.153 tors. eta vs tors. theta energy: -92.367 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1149.340016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.340016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.940016 (E_RNA) where: Base-Base interactions energy: -634.312 where: short stacking energy: -305.391 Base-Backbone interact. energy: 1.720 local terms energy: -358.347311 where: bonds (distance) C4'-P energy: -71.627 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -83.761 flat angles P-C4'-P energy: -57.356 tors. eta vs tors. theta energy: -70.710 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1028.113390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.113390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.913390 (E_RNA) where: Base-Base interactions energy: -531.553 where: short stacking energy: -252.856 Base-Backbone interact. energy: -1.218 local terms energy: -326.142338 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -71.854 flat angles C4'-P-C4' energy: -89.202 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1012.995068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.995068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.595068 (E_RNA) where: Base-Base interactions energy: -548.440 where: short stacking energy: -275.241 Base-Backbone interact. energy: -0.631 local terms energy: -305.525011 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -81.089 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1656.156621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.156621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.956621 (E_RNA) where: Base-Base interactions energy: -1005.535 where: short stacking energy: -442.768 Base-Backbone interact. energy: 0.861 local terms energy: -464.282941 where: bonds (distance) C4'-P energy: -78.467 bonds (distance) P-C4' energy: -89.577 flat angles C4'-P-C4' energy: -95.642 flat angles P-C4'-P energy: -71.060 tors. eta vs tors. theta energy: -129.538 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1579.318450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.318450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.718450 (E_RNA) where: Base-Base interactions energy: -973.968 where: short stacking energy: -432.429 Base-Backbone interact. energy: -2.505 local terms energy: -437.244837 where: bonds (distance) C4'-P energy: -72.619 bonds (distance) P-C4' energy: -85.862 flat angles C4'-P-C4' energy: -96.644 flat angles P-C4'-P energy: -57.098 tors. eta vs tors. theta energy: -125.022 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1548.592771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.592771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.792771 (E_RNA) where: Base-Base interactions energy: -903.880 where: short stacking energy: -419.778 Base-Backbone interact. energy: -0.638 local terms energy: -453.275079 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -85.432 flat angles C4'-P-C4' energy: -91.819 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -132.361 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1519.153794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.153794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.953794 (E_RNA) where: Base-Base interactions energy: -897.806 where: short stacking energy: -414.313 Base-Backbone interact. energy: -0.663 local terms energy: -451.484802 where: bonds (distance) C4'-P energy: -82.362 bonds (distance) P-C4' energy: -75.864 flat angles C4'-P-C4' energy: -93.757 flat angles P-C4'-P energy: -68.072 tors. eta vs tors. theta energy: -131.430 Dist. restrs. and SS energy: -169.200 (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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1395.625009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.625009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.225009 (E_RNA) where: Base-Base interactions energy: -829.221 where: short stacking energy: -362.889 Base-Backbone interact. energy: -0.292 local terms energy: -407.711811 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -66.504 tors. eta vs tors. theta energy: -98.774 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1343.433890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.433890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.633890 (E_RNA) where: Base-Base interactions energy: -780.011 where: short stacking energy: -349.044 Base-Backbone interact. energy: -0.988 local terms energy: -371.634751 where: bonds (distance) C4'-P energy: -75.989 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1217.783461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.783461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.983461 (E_RNA) where: Base-Base interactions energy: -663.894 where: short stacking energy: -316.039 Base-Backbone interact. energy: -0.018 local terms energy: -399.071205 where: bonds (distance) C4'-P energy: -83.877 bonds (distance) P-C4' energy: -83.340 flat angles C4'-P-C4' energy: -82.970 flat angles P-C4'-P energy: -58.963 tors. eta vs tors. theta energy: -89.922 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1128.893496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.893496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.293496 (E_RNA) where: Base-Base interactions energy: -612.224 where: short stacking energy: -295.074 Base-Backbone interact. energy: -2.159 local terms energy: -357.910727 where: bonds (distance) C4'-P energy: -82.031 bonds (distance) P-C4' energy: -69.699 flat angles C4'-P-C4' energy: -78.000 flat angles P-C4'-P energy: -52.474 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1038.140291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.140291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.740291 (E_RNA) where: Base-Base interactions energy: -566.953 where: short stacking energy: -267.917 Base-Backbone interact. energy: -0.861 local terms energy: -302.925889 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -979.452997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.452997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.852997 (E_RNA) where: Base-Base interactions energy: -522.837 where: short stacking energy: -228.112 Base-Backbone interact. energy: -1.025 local terms energy: -307.990478 where: bonds (distance) C4'-P energy: -78.293 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1679.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.313187 (E_RNA) where: Base-Base interactions energy: -1017.327 where: short stacking energy: -460.877 Base-Backbone interact. energy: -1.498 local terms energy: -464.488620 where: bonds (distance) C4'-P energy: -81.990 bonds (distance) P-C4' energy: -90.427 flat angles C4'-P-C4' energy: -103.979 flat angles P-C4'-P energy: -64.523 tors. eta vs tors. theta energy: -123.569 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1577.286014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.286014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.286014 (E_RNA) where: Base-Base interactions energy: -963.039 where: short stacking energy: -439.745 Base-Backbone interact. energy: -0.298 local terms energy: -451.949097 where: bonds (distance) C4'-P energy: -79.248 bonds (distance) P-C4' energy: -75.558 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -71.540 tors. eta vs tors. theta energy: -126.684 Dist. restrs. and SS energy: -162.000 (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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1538.009122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.009122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.609122 (E_RNA) where: Base-Base interactions energy: -896.780 where: short stacking energy: -411.364 Base-Backbone interact. energy: 1.129 local terms energy: -447.958125 where: bonds (distance) C4'-P energy: -89.330 bonds (distance) P-C4' energy: -80.834 flat angles C4'-P-C4' energy: -96.143 flat angles P-C4'-P energy: -61.871 tors. eta vs tors. theta energy: -119.780 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1496.639662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.639662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.839662 (E_RNA) where: Base-Base interactions energy: -881.447 where: short stacking energy: -420.788 Base-Backbone interact. energy: 0.235 local terms energy: -442.626992 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -83.609 flat angles C4'-P-C4' energy: -90.236 flat angles P-C4'-P energy: -66.948 tors. eta vs tors. theta energy: -132.418 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1400.778775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.778775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.578775 (E_RNA) where: Base-Base interactions energy: -802.192 where: short stacking energy: -349.620 Base-Backbone interact. energy: -0.438 local terms energy: -428.948491 where: bonds (distance) C4'-P energy: -77.376 bonds (distance) P-C4' energy: -91.414 flat angles C4'-P-C4' energy: -81.354 flat angles P-C4'-P energy: -65.297 tors. eta vs tors. theta energy: -113.508 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1344.692214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.692214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.692214 (E_RNA) where: Base-Base interactions energy: -782.659 where: short stacking energy: -343.995 Base-Backbone interact. energy: 5.633 local terms energy: -369.665751 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -84.336 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -100.636 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1203.370204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.370204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.170204 (E_RNA) where: Base-Base interactions energy: -673.542 where: short stacking energy: -312.085 Base-Backbone interact. energy: -1.253 local terms energy: -368.375445 where: bonds (distance) C4'-P energy: -80.375 bonds (distance) P-C4' energy: -74.748 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -81.056 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1098.346171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.346171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.746171 (E_RNA) where: Base-Base interactions energy: -600.177 where: short stacking energy: -286.358 Base-Backbone interact. energy: 1.224 local terms energy: -333.792919 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -86.375 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1031.063660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.063660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.663660 (E_RNA) where: Base-Base interactions energy: -551.368 where: short stacking energy: -264.841 Base-Backbone interact. energy: -0.414 local terms energy: -320.881766 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -75.743 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1011.242810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.242810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.642810 (E_RNA) where: Base-Base interactions energy: -559.513 where: short stacking energy: -240.306 Base-Backbone interact. energy: -1.055 local terms energy: -285.074974 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1659.462388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.462388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.062388 (E_RNA) where: Base-Base interactions energy: -1001.089 where: short stacking energy: -446.346 Base-Backbone interact. energy: 0.545 local terms energy: -464.518854 where: bonds (distance) C4'-P energy: -81.755 bonds (distance) P-C4' energy: -98.328 flat angles C4'-P-C4' energy: -99.577 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: -132.216 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1587.269381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.269381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.869381 (E_RNA) where: Base-Base interactions energy: -971.480 where: short stacking energy: -422.779 Base-Backbone interact. energy: -3.756 local terms energy: -435.633601 where: bonds (distance) C4'-P energy: -75.134 bonds (distance) P-C4' energy: -90.065 flat angles C4'-P-C4' energy: -93.954 flat angles P-C4'-P energy: -58.332 tors. eta vs tors. theta energy: -118.148 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1538.627378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.627378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.627378 (E_RNA) where: Base-Base interactions energy: -888.262 where: short stacking energy: -421.953 Base-Backbone interact. energy: -0.540 local terms energy: -451.825324 where: bonds (distance) C4'-P energy: -83.138 bonds (distance) P-C4' energy: -83.027 flat angles C4'-P-C4' energy: -102.893 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -124.541 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1492.401523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.401523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.401523 (E_RNA) where: Base-Base interactions energy: -909.056 where: short stacking energy: -412.366 Base-Backbone interact. energy: -0.555 local terms energy: -411.790743 where: bonds (distance) C4'-P energy: -84.886 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -82.049 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -122.147 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1375.494173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.494173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.694173 (E_RNA) where: Base-Base interactions energy: -837.763 where: short stacking energy: -385.978 Base-Backbone interact. energy: -1.179 local terms energy: -381.752501 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -76.095 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -104.432 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1371.763089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.763089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.563089 (E_RNA) where: Base-Base interactions energy: -771.781 where: short stacking energy: -347.682 Base-Backbone interact. energy: -1.046 local terms energy: -402.736116 where: bonds (distance) C4'-P energy: -78.805 bonds (distance) P-C4' energy: -86.301 flat angles C4'-P-C4' energy: -92.356 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -96.342 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1236.582256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.582256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.382256 (E_RNA) where: Base-Base interactions energy: -693.780 where: short stacking energy: -312.875 Base-Backbone interact. energy: -1.068 local terms energy: -381.533959 where: bonds (distance) C4'-P energy: -74.172 bonds (distance) P-C4' energy: -78.411 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -95.780 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1159.004991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.004991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.404991 (E_RNA) where: Base-Base interactions energy: -642.768 where: short stacking energy: -300.980 Base-Backbone interact. energy: -0.805 local terms energy: -349.832524 where: bonds (distance) C4'-P energy: -81.229 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1045.759531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.759531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.759531 (E_RNA) where: Base-Base interactions energy: -559.715 where: short stacking energy: -257.260 Base-Backbone interact. energy: 0.280 local terms energy: -324.324711 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -72.783 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1021.120302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.120302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.720302 (E_RNA) where: Base-Base interactions energy: -553.886 where: short stacking energy: -262.051 Base-Backbone interact. energy: -1.435 local terms energy: -298.398694 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -73.648 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1658.651684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.651684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.451684 (E_RNA) where: Base-Base interactions energy: -994.222 where: short stacking energy: -438.156 Base-Backbone interact. energy: -0.099 local terms energy: -468.130859 where: bonds (distance) C4'-P energy: -95.000 bonds (distance) P-C4' energy: -77.449 flat angles C4'-P-C4' energy: -98.443 flat angles P-C4'-P energy: -64.873 tors. eta vs tors. theta energy: -132.366 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1595.427130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.427130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.227130 (E_RNA) where: Base-Base interactions energy: -980.852 where: short stacking energy: -423.045 Base-Backbone interact. energy: -2.201 local terms energy: -443.174578 where: bonds (distance) C4'-P energy: -83.139 bonds (distance) P-C4' energy: -78.842 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -118.142 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1544.613934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.613934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.613934 (E_RNA) where: Base-Base interactions energy: -914.535 where: short stacking energy: -419.144 Base-Backbone interact. energy: -2.715 local terms energy: -438.364328 where: bonds (distance) C4'-P energy: -79.821 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -93.288 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -125.721 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1461.845568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.845568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.645568 (E_RNA) where: Base-Base interactions energy: -865.271 where: short stacking energy: -394.076 Base-Backbone interact. energy: -0.814 local terms energy: -426.560444 where: bonds (distance) C4'-P energy: -79.513 bonds (distance) P-C4' energy: -85.721 flat angles C4'-P-C4' energy: -75.379 flat angles P-C4'-P energy: -73.516 tors. eta vs tors. theta energy: -112.431 Dist. restrs. and SS energy: -169.200 (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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1414.116850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.116850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.516850 (E_RNA) where: Base-Base interactions energy: -824.265 where: short stacking energy: -373.021 Base-Backbone interact. energy: -1.161 local terms energy: -396.090690 where: bonds (distance) C4'-P energy: -79.680 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -87.489 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -100.663 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1336.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.126285 (E_RNA) where: Base-Base interactions energy: -779.495 where: short stacking energy: -362.267 Base-Backbone interact. energy: -1.957 local terms energy: -391.675106 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -86.851 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -97.033 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1230.962937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.962937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.562937 (E_RNA) where: Base-Base interactions energy: -702.359 where: short stacking energy: -329.758 Base-Backbone interact. energy: 0.428 local terms energy: -370.632346 where: bonds (distance) C4'-P energy: -75.429 bonds (distance) P-C4' energy: -82.455 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -84.789 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1136.255636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.255636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.655636 (E_RNA) where: Base-Base interactions energy: -644.768 where: short stacking energy: -302.853 Base-Backbone interact. energy: -1.440 local terms energy: -333.446824 where: bonds (distance) C4'-P energy: -71.914 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -78.126 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1022.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.852446 (E_RNA) where: Base-Base interactions energy: -566.039 where: short stacking energy: -267.386 Base-Backbone interact. energy: 3.580 local terms energy: -312.393120 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -74.254 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1033.910338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.910338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.510338 (E_RNA) where: Base-Base interactions energy: -543.549 where: short stacking energy: -261.182 Base-Backbone interact. energy: -0.227 local terms energy: -322.734483 where: bonds (distance) C4'-P energy: -75.601 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1647.363062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.363062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.763062 (E_RNA) where: Base-Base interactions energy: -1004.608 where: short stacking energy: -439.666 Base-Backbone interact. energy: 2.158 local terms energy: -452.312437 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -91.015 flat angles C4'-P-C4' energy: -88.481 flat angles P-C4'-P energy: -71.341 tors. eta vs tors. theta energy: -125.773 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1607.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.531543 (E_RNA) where: Base-Base interactions energy: -968.558 where: short stacking energy: -447.604 Base-Backbone interact. energy: -3.168 local terms energy: -459.805048 where: bonds (distance) C4'-P energy: -83.423 bonds (distance) P-C4' energy: -84.349 flat angles C4'-P-C4' energy: -96.603 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -131.574 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1552.597838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.597838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.397838 (E_RNA) where: Base-Base interactions energy: -910.329 where: short stacking energy: -422.764 Base-Backbone interact. energy: -1.042 local terms energy: -445.027327 where: bonds (distance) C4'-P energy: -87.954 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -92.588 flat angles P-C4'-P energy: -62.321 tors. eta vs tors. theta energy: -125.467 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1457.320581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.320581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.720581 (E_RNA) where: Base-Base interactions energy: -863.579 where: short stacking energy: -397.729 Base-Backbone interact. energy: -0.934 local terms energy: -418.207604 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -85.012 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -61.912 tors. eta vs tors. theta energy: -117.094 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1351.532782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.532782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.932782 (E_RNA) where: Base-Base interactions energy: -765.027 where: short stacking energy: -368.288 Base-Backbone interact. energy: -2.059 local terms energy: -391.846532 where: bonds (distance) C4'-P energy: -71.117 bonds (distance) P-C4' energy: -73.173 flat angles C4'-P-C4' energy: -90.497 flat angles P-C4'-P energy: -62.218 tors. eta vs tors. theta energy: -94.841 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1370.879401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.879401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.679401 (E_RNA) where: Base-Base interactions energy: -815.726 where: short stacking energy: -357.698 Base-Backbone interact. energy: -1.349 local terms energy: -384.603951 where: bonds (distance) C4'-P energy: -72.159 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -92.020 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -93.970 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1201.764766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.764766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.164766 (E_RNA) where: Base-Base interactions energy: -687.502 where: short stacking energy: -326.387 Base-Backbone interact. energy: -0.504 local terms energy: -357.158864 where: bonds (distance) C4'-P energy: -67.888 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1094.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.040420 (E_RNA) where: Base-Base interactions energy: -590.397 where: short stacking energy: -285.063 Base-Backbone interact. energy: 2.627 local terms energy: -346.270293 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -69.569 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1044.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.009767 (E_RNA) where: Base-Base interactions energy: -586.662 where: short stacking energy: -258.630 Base-Backbone interact. energy: -1.064 local terms energy: -296.283708 where: bonds (distance) C4'-P energy: -72.299 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1041.148613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.148613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.948613 (E_RNA) where: Base-Base interactions energy: -575.972 where: short stacking energy: -255.073 Base-Backbone interact. energy: -0.705 local terms energy: -286.271382 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1612.010730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.010730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.010730 (E_RNA) where: Base-Base interactions energy: -964.219 where: short stacking energy: -438.459 Base-Backbone interact. energy: -1.720 local terms energy: -475.071778 where: bonds (distance) C4'-P energy: -86.086 bonds (distance) P-C4' energy: -90.023 flat angles C4'-P-C4' energy: -98.951 flat angles P-C4'-P energy: -66.340 tors. eta vs tors. theta energy: -133.672 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1607.998812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.998812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.998812 (E_RNA) where: Base-Base interactions energy: -963.781 where: short stacking energy: -423.951 Base-Backbone interact. energy: -0.760 local terms energy: -445.457898 where: bonds (distance) C4'-P energy: -84.237 bonds (distance) P-C4' energy: -80.259 flat angles C4'-P-C4' energy: -95.193 flat angles P-C4'-P energy: -67.414 tors. eta vs tors. theta energy: -118.356 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1551.907707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.907707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.707707 (E_RNA) where: Base-Base interactions energy: -910.807 where: short stacking energy: -428.973 Base-Backbone interact. energy: -0.889 local terms energy: -444.012024 where: bonds (distance) C4'-P energy: -80.337 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -95.928 flat angles P-C4'-P energy: -59.599 tors. eta vs tors. theta energy: -127.617 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1495.875922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.875922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.875922 (E_RNA) where: Base-Base interactions energy: -883.906 where: short stacking energy: -418.459 Base-Backbone interact. energy: -2.737 local terms energy: -429.232742 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -78.479 flat angles C4'-P-C4' energy: -92.097 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -126.357 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1386.317434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.317434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.917434 (E_RNA) where: Base-Base interactions energy: -831.788 where: short stacking energy: -356.620 Base-Backbone interact. energy: 0.621 local terms energy: -387.750543 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -68.814 flat angles C4'-P-C4' energy: -89.041 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -105.537 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1359.099837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.099837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.899837 (E_RNA) where: Base-Base interactions energy: -769.038 where: short stacking energy: -354.241 Base-Backbone interact. energy: -2.430 local terms energy: -391.432229 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -92.119 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -97.949 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1231.435412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.435412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.035412 (E_RNA) where: Base-Base interactions energy: -697.131 where: short stacking energy: -323.998 Base-Backbone interact. energy: -0.764 local terms energy: -375.140351 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -79.140 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1106.893482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.893482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.693482 (E_RNA) where: Base-Base interactions energy: -613.406 where: short stacking energy: -284.423 Base-Backbone interact. energy: 5.591 local terms energy: -338.878135 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -81.156 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1047.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.273378 (E_RNA) where: Base-Base interactions energy: -591.193 where: short stacking energy: -271.553 Base-Backbone interact. energy: -0.772 local terms energy: -295.308404 where: bonds (distance) C4'-P energy: -78.783 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1023.669804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.669804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.869804 (E_RNA) where: Base-Base interactions energy: -536.587 where: short stacking energy: -256.177 Base-Backbone interact. energy: -2.275 local terms energy: -321.007423 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -84.874 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1617.168243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.168243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.568243 (E_RNA) where: Base-Base interactions energy: -971.613 where: short stacking energy: -429.227 Base-Backbone interact. energy: -0.486 local terms energy: -470.468897 where: bonds (distance) C4'-P energy: -86.009 bonds (distance) P-C4' energy: -92.286 flat angles C4'-P-C4' energy: -100.323 flat angles P-C4'-P energy: -63.059 tors. eta vs tors. theta energy: -128.792 Dist. restrs. and SS energy: -174.600 (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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1615.095587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.095587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.295587 (E_RNA) where: Base-Base interactions energy: -964.644 where: short stacking energy: -439.543 Base-Backbone interact. energy: -0.057 local terms energy: -459.594140 where: bonds (distance) C4'-P energy: -80.485 bonds (distance) P-C4' energy: -89.547 flat angles C4'-P-C4' energy: -100.469 flat angles P-C4'-P energy: -65.078 tors. eta vs tors. theta energy: -124.014 Dist. restrs. and SS energy: -190.800 (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: 163 Temperature: 1.000000 Total energy: -1552.198098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.198098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.598098 (E_RNA) where: Base-Base interactions energy: -914.592 where: short stacking energy: -409.819 Base-Backbone interact. energy: 0.272 local terms energy: -445.277674 where: bonds (distance) C4'-P energy: -74.236 bonds (distance) P-C4' energy: -92.389 flat angles C4'-P-C4' energy: -91.688 flat angles P-C4'-P energy: -65.059 tors. eta vs tors. theta energy: -121.905 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1494.532593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.532593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.332593 (E_RNA) where: Base-Base interactions energy: -894.688 where: short stacking energy: -411.531 Base-Backbone interact. energy: -0.304 local terms energy: -430.339940 where: bonds (distance) C4'-P energy: -71.913 bonds (distance) P-C4' energy: -78.841 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -68.029 tors. eta vs tors. theta energy: -121.157 Dist. restrs. and SS energy: -169.200 (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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1400.019565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.019565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.619565 (E_RNA) where: Base-Base interactions energy: -826.319 where: short stacking energy: -363.742 Base-Backbone interact. energy: 0.439 local terms energy: -406.739093 where: bonds (distance) C4'-P energy: -83.994 bonds (distance) P-C4' energy: -85.311 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -61.318 tors. eta vs tors. theta energy: -99.288 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1378.077554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.077554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.877554 (E_RNA) where: Base-Base interactions energy: -805.020 where: short stacking energy: -369.640 Base-Backbone interact. energy: -0.847 local terms energy: -376.010538 where: bonds (distance) C4'-P energy: -75.161 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -107.443 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1249.995997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.995997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.995997 (E_RNA) where: Base-Base interactions energy: -709.772 where: short stacking energy: -341.801 Base-Backbone interact. energy: -1.025 local terms energy: -377.198962 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -58.884 tors. eta vs tors. theta energy: -100.330 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1114.961283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.961283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.561283 (E_RNA) where: Base-Base interactions energy: -611.374 where: short stacking energy: -296.502 Base-Backbone interact. energy: -0.654 local terms energy: -344.533591 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -82.422 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1068.714491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.714491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.514491 (E_RNA) where: Base-Base interactions energy: -559.820 where: short stacking energy: -265.144 Base-Backbone interact. energy: 0.436 local terms energy: -349.130667 where: bonds (distance) C4'-P energy: -67.846 bonds (distance) P-C4' energy: -81.914 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1051.037779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.037779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.037779 (E_RNA) where: Base-Base interactions energy: -582.034 where: short stacking energy: -260.410 Base-Backbone interact. energy: -0.104 local terms energy: -306.899816 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -77.254 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1640.490480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.490480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.290480 (E_RNA) where: Base-Base interactions energy: -982.348 where: short stacking energy: -447.260 Base-Backbone interact. energy: -2.088 local terms energy: -486.853859 where: bonds (distance) C4'-P energy: -90.104 bonds (distance) P-C4' energy: -86.586 flat angles C4'-P-C4' energy: -103.355 flat angles P-C4'-P energy: -65.524 tors. eta vs tors. theta energy: -141.284 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1596.622340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.622340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.022340 (E_RNA) where: Base-Base interactions energy: -952.040 where: short stacking energy: -425.483 Base-Backbone interact. energy: 2.806 local terms energy: -454.788431 where: bonds (distance) C4'-P energy: -81.862 bonds (distance) P-C4' energy: -84.411 flat angles C4'-P-C4' energy: -95.834 flat angles P-C4'-P energy: -66.748 tors. eta vs tors. theta energy: -125.933 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1535.947468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.947468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.347468 (E_RNA) where: Base-Base interactions energy: -901.782 where: short stacking energy: -386.304 Base-Backbone interact. energy: -0.798 local terms energy: -431.767160 where: bonds (distance) C4'-P energy: -73.450 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -96.031 flat angles P-C4'-P energy: -66.510 tors. eta vs tors. theta energy: -116.116 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1493.873386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.873386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.073386 (E_RNA) where: Base-Base interactions energy: -881.279 where: short stacking energy: -397.482 Base-Backbone interact. energy: 0.022 local terms energy: -439.816302 where: bonds (distance) C4'-P energy: -89.019 bonds (distance) P-C4' energy: -77.788 flat angles C4'-P-C4' energy: -91.004 flat angles P-C4'-P energy: -61.698 tors. eta vs tors. theta energy: -120.307 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1414.202974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.202974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.802974 (E_RNA) where: Base-Base interactions energy: -835.855 where: short stacking energy: -386.518 Base-Backbone interact. energy: -0.939 local terms energy: -383.009666 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -73.467 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -56.381 tors. eta vs tors. theta energy: -116.957 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1348.975070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.975070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.175070 (E_RNA) where: Base-Base interactions energy: -795.966 where: short stacking energy: -351.367 Base-Backbone interact. energy: 0.359 local terms energy: -389.567558 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -74.447 flat angles C4'-P-C4' energy: -92.437 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -97.403 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1226.157632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.157632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.157632 (E_RNA) where: Base-Base interactions energy: -684.198 where: short stacking energy: -324.532 Base-Backbone interact. energy: 2.134 local terms energy: -382.093956 where: bonds (distance) C4'-P energy: -76.869 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -88.454 flat angles P-C4'-P energy: -63.317 tors. eta vs tors. theta energy: -89.031 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1111.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.557993 (E_RNA) where: Base-Base interactions energy: -597.546 where: short stacking energy: -302.816 Base-Backbone interact. energy: 1.166 local terms energy: -358.177698 where: bonds (distance) C4'-P energy: -76.377 bonds (distance) P-C4' energy: -68.585 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1074.022272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.022272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.022272 (E_RNA) where: Base-Base interactions energy: -571.371 where: short stacking energy: -264.228 Base-Backbone interact. energy: 3.518 local terms energy: -344.169598 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -80.792 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1024.150312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.550312 (E_RNA) where: Base-Base interactions energy: -562.032 where: short stacking energy: -260.523 Base-Backbone interact. energy: 0.918 local terms energy: -306.436123 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1640.518869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.518869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.718869 (E_RNA) where: Base-Base interactions energy: -991.208 where: short stacking energy: -459.466 Base-Backbone interact. energy: 2.285 local terms energy: -478.795722 where: bonds (distance) C4'-P energy: -80.258 bonds (distance) P-C4' energy: -90.116 flat angles C4'-P-C4' energy: -94.479 flat angles P-C4'-P energy: -74.463 tors. eta vs tors. theta energy: -139.479 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1629.801501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.801501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.601501 (E_RNA) where: Base-Base interactions energy: -971.524 where: short stacking energy: -429.599 Base-Backbone interact. energy: -0.806 local terms energy: -461.271659 where: bonds (distance) C4'-P energy: -91.450 bonds (distance) P-C4' energy: -84.079 flat angles C4'-P-C4' energy: -96.597 flat angles P-C4'-P energy: -66.948 tors. eta vs tors. theta energy: -122.199 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1578.087336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.087336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.887336 (E_RNA) where: Base-Base interactions energy: -938.533 where: short stacking energy: -444.941 Base-Backbone interact. energy: 1.259 local terms energy: -444.613477 where: bonds (distance) C4'-P energy: -76.508 bonds (distance) P-C4' energy: -84.208 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -54.852 tors. eta vs tors. theta energy: -131.182 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1511.480031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.480031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.280031 (E_RNA) where: Base-Base interactions energy: -920.589 where: short stacking energy: -399.113 Base-Backbone interact. energy: 0.477 local terms energy: -422.168338 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -81.387 flat angles C4'-P-C4' energy: -86.720 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -130.963 Dist. restrs. and SS energy: -169.200 (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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1435.781369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.781369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.781369 (E_RNA) where: Base-Base interactions energy: -847.253 where: short stacking energy: -377.524 Base-Backbone interact. energy: 0.787 local terms energy: -391.314553 where: bonds (distance) C4'-P energy: -64.906 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -86.849 flat angles P-C4'-P energy: -61.530 tors. eta vs tors. theta energy: -105.496 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1380.756708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.756708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.356708 (E_RNA) where: Base-Base interactions energy: -824.811 where: short stacking energy: -353.951 Base-Backbone interact. energy: -0.820 local terms energy: -387.725161 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -80.197 flat angles C4'-P-C4' energy: -89.662 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -102.246 Dist. restrs. and SS energy: -167.400 (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: 165 Temperature: 1.200000 Total energy: -1234.995286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.995286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.195286 (E_RNA) where: Base-Base interactions energy: -696.588 where: short stacking energy: -323.065 Base-Backbone interact. energy: 0.251 local terms energy: -374.858259 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -80.984 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -95.378 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1109.344501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.344501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.144501 (E_RNA) where: Base-Base interactions energy: -625.027 where: short stacking energy: -294.445 Base-Backbone interact. energy: -3.268 local terms energy: -320.849913 where: bonds (distance) C4'-P energy: -67.947 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1087.041348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.041348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.041348 (E_RNA) where: Base-Base interactions energy: -620.413 where: short stacking energy: -287.798 Base-Backbone interact. energy: 0.845 local terms energy: -314.473354 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1012.966431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.966431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.366431 (E_RNA) where: Base-Base interactions energy: -552.749 where: short stacking energy: -273.649 Base-Backbone interact. energy: -0.472 local terms energy: -303.145581 where: bonds (distance) C4'-P energy: -68.179 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1633.313646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.313646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.513646 (E_RNA) where: Base-Base interactions energy: -983.285 where: short stacking energy: -447.344 Base-Backbone interact. energy: -0.474 local terms energy: -476.754762 where: bonds (distance) C4'-P energy: -85.831 bonds (distance) P-C4' energy: -87.320 flat angles C4'-P-C4' energy: -100.299 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -133.069 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1627.183037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.183037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.583037 (E_RNA) where: Base-Base interactions energy: -975.699 where: short stacking energy: -449.485 Base-Backbone interact. energy: -0.655 local terms energy: -458.229198 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -91.747 flat angles C4'-P-C4' energy: -104.168 flat angles P-C4'-P energy: -57.893 tors. eta vs tors. theta energy: -128.886 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1569.235594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.235594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.035594 (E_RNA) where: Base-Base interactions energy: -932.660 where: short stacking energy: -440.752 Base-Backbone interact. energy: -0.317 local terms energy: -458.058280 where: bonds (distance) C4'-P energy: -87.202 bonds (distance) P-C4' energy: -68.860 flat angles C4'-P-C4' energy: -102.055 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -137.676 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1527.810814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.810814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.610814 (E_RNA) where: Base-Base interactions energy: -897.293 where: short stacking energy: -390.163 Base-Backbone interact. energy: -0.531 local terms energy: -433.787185 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -75.092 flat angles C4'-P-C4' energy: -90.710 flat angles P-C4'-P energy: -68.319 tors. eta vs tors. theta energy: -129.250 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1454.146692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.146692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.546692 (E_RNA) where: Base-Base interactions energy: -839.608 where: short stacking energy: -392.667 Base-Backbone interact. energy: -2.419 local terms energy: -419.520088 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -90.399 flat angles C4'-P-C4' energy: -87.115 flat angles P-C4'-P energy: -66.806 tors. eta vs tors. theta energy: -110.595 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1382.091819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.091819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.291819 (E_RNA) where: Base-Base interactions energy: -808.800 where: short stacking energy: -354.462 Base-Backbone interact. energy: -1.662 local terms energy: -407.830690 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -84.980 flat angles P-C4'-P energy: -61.799 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1217.832825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.832825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.832825 (E_RNA) where: Base-Base interactions energy: -677.296 where: short stacking energy: -320.266 Base-Backbone interact. energy: -0.974 local terms energy: -377.563032 where: bonds (distance) C4'-P energy: -70.826 bonds (distance) P-C4' energy: -75.637 flat angles C4'-P-C4' energy: -92.069 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -94.762 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1090.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.735155 (E_RNA) where: Base-Base interactions energy: -590.722 where: short stacking energy: -273.563 Base-Backbone interact. energy: -1.252 local terms energy: -341.761347 where: bonds (distance) C4'-P energy: -71.517 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -53.583 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1072.127222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.127222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.527222 (E_RNA) where: Base-Base interactions energy: -577.217 where: short stacking energy: -277.231 Base-Backbone interact. energy: -0.812 local terms energy: -337.498265 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -969.180219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.180219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.180219 (E_RNA) where: Base-Base interactions energy: -533.858 where: short stacking energy: -240.592 Base-Backbone interact. energy: 2.935 local terms energy: -285.256914 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1657.612399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.612399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.012399 (E_RNA) where: Base-Base interactions energy: -999.668 where: short stacking energy: -462.006 Base-Backbone interact. energy: -1.801 local terms energy: -481.543737 where: bonds (distance) C4'-P energy: -77.854 bonds (distance) P-C4' energy: -94.211 flat angles C4'-P-C4' energy: -102.110 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -138.996 Dist. restrs. and SS energy: -174.600 (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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1625.238673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.238673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.638673 (E_RNA) where: Base-Base interactions energy: -977.771 where: short stacking energy: -437.938 Base-Backbone interact. energy: -1.518 local terms energy: -453.350271 where: bonds (distance) C4'-P energy: -86.176 bonds (distance) P-C4' energy: -74.345 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -76.397 tors. eta vs tors. theta energy: -120.557 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1559.846672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.846672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.246672 (E_RNA) where: Base-Base interactions energy: -948.454 where: short stacking energy: -417.381 Base-Backbone interact. energy: 0.021 local terms energy: -436.812891 where: bonds (distance) C4'-P energy: -83.314 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -86.802 flat angles P-C4'-P energy: -67.127 tors. eta vs tors. theta energy: -127.534 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1503.984338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.984338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.184338 (E_RNA) where: Base-Base interactions energy: -882.957 where: short stacking energy: -397.599 Base-Backbone interact. energy: -1.426 local terms energy: -419.801185 where: bonds (distance) C4'-P energy: -74.065 bonds (distance) P-C4' energy: -70.774 flat angles C4'-P-C4' energy: -96.116 flat angles P-C4'-P energy: -57.842 tors. eta vs tors. theta energy: -121.004 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1457.590948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.590948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.790948 (E_RNA) where: Base-Base interactions energy: -838.732 where: short stacking energy: -373.844 Base-Backbone interact. energy: -2.332 local terms energy: -416.726809 where: bonds (distance) C4'-P energy: -82.889 bonds (distance) P-C4' energy: -76.024 flat angles C4'-P-C4' energy: -88.812 flat angles P-C4'-P energy: -62.167 tors. eta vs tors. theta energy: -106.835 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1367.692490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.692490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.892490 (E_RNA) where: Base-Base interactions energy: -816.321 where: short stacking energy: -362.283 Base-Backbone interact. energy: -1.151 local terms energy: -386.420531 where: bonds (distance) C4'-P energy: -67.139 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -85.415 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -101.063 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1187.348497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.348497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.148497 (E_RNA) where: Base-Base interactions energy: -663.338 where: short stacking energy: -315.412 Base-Backbone interact. energy: -0.891 local terms energy: -362.919469 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -82.710 flat angles C4'-P-C4' energy: -83.766 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1118.335701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.335701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.335701 (E_RNA) where: Base-Base interactions energy: -634.235 where: short stacking energy: -279.566 Base-Backbone interact. energy: 1.164 local terms energy: -323.264692 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1079.331867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.331867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.131867 (E_RNA) where: Base-Base interactions energy: -585.117 where: short stacking energy: -276.716 Base-Backbone interact. energy: 2.410 local terms energy: -336.424656 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1029.125949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.125949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.725949 (E_RNA) where: Base-Base interactions energy: -569.997 where: short stacking energy: -285.303 Base-Backbone interact. energy: 0.464 local terms energy: -301.193559 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -79.696 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -68.072 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1654.684669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.684669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.084669 (E_RNA) where: Base-Base interactions energy: -994.029 where: short stacking energy: -440.685 Base-Backbone interact. energy: -0.117 local terms energy: -485.939224 where: bonds (distance) C4'-P energy: -92.240 bonds (distance) P-C4' energy: -89.191 flat angles C4'-P-C4' energy: -95.592 flat angles P-C4'-P energy: -62.285 tors. eta vs tors. theta energy: -146.631 Dist. restrs. and SS energy: -174.600 (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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1615.689597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.689597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.489597 (E_RNA) where: Base-Base interactions energy: -965.020 where: short stacking energy: -413.001 Base-Backbone interact. energy: -2.520 local terms energy: -451.949239 where: bonds (distance) C4'-P energy: -81.152 bonds (distance) P-C4' energy: -88.087 flat angles C4'-P-C4' energy: -102.552 flat angles P-C4'-P energy: -65.379 tors. eta vs tors. theta energy: -114.780 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1577.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.074794 (E_RNA) where: Base-Base interactions energy: -944.530 where: short stacking energy: -435.865 Base-Backbone interact. energy: -2.184 local terms energy: -459.360767 where: bonds (distance) C4'-P energy: -83.513 bonds (distance) P-C4' energy: -82.420 flat angles C4'-P-C4' energy: -93.268 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -126.843 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1511.442728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.442728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.642728 (E_RNA) where: Base-Base interactions energy: -914.088 where: short stacking energy: -401.500 Base-Backbone interact. energy: 2.215 local terms energy: -399.769120 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -71.568 flat angles C4'-P-C4' energy: -89.246 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -115.021 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1472.428288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.428288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.428288 (E_RNA) where: Base-Base interactions energy: -866.453 where: short stacking energy: -399.779 Base-Backbone interact. energy: -0.062 local terms energy: -407.913974 where: bonds (distance) C4'-P energy: -71.547 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -86.683 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -108.225 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1332.542972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.542972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.742972 (E_RNA) where: Base-Base interactions energy: -771.520 where: short stacking energy: -334.811 Base-Backbone interact. energy: -0.628 local terms energy: -396.594966 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -81.394 flat angles C4'-P-C4' energy: -82.104 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -102.882 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1221.934571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.934571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.734571 (E_RNA) where: Base-Base interactions energy: -693.720 where: short stacking energy: -297.188 Base-Backbone interact. energy: -4.705 local terms energy: -363.309666 where: bonds (distance) C4'-P energy: -78.305 bonds (distance) P-C4' energy: -74.758 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1102.085083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.085083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.485083 (E_RNA) where: Base-Base interactions energy: -618.106 where: short stacking energy: -307.764 Base-Backbone interact. energy: -0.722 local terms energy: -326.657171 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -79.287 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1059.055783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.055783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.055783 (E_RNA) where: Base-Base interactions energy: -584.717 where: short stacking energy: -273.013 Base-Backbone interact. energy: 0.170 local terms energy: -321.508466 where: bonds (distance) C4'-P energy: -79.140 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -48.893 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1002.502312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.502312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.702312 (E_RNA) where: Base-Base interactions energy: -538.141 where: short stacking energy: -256.530 Base-Backbone interact. energy: -0.011 local terms energy: -309.550653 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -78.507 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1661.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.834896 (E_RNA) where: Base-Base interactions energy: -1007.135 where: short stacking energy: -456.558 Base-Backbone interact. energy: -1.070 local terms energy: -482.629456 where: bonds (distance) C4'-P energy: -84.059 bonds (distance) P-C4' energy: -84.410 flat angles C4'-P-C4' energy: -102.296 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -144.971 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1624.232761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.232761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.232761 (E_RNA) where: Base-Base interactions energy: -962.669 where: short stacking energy: -422.962 Base-Backbone interact. energy: -2.733 local terms energy: -469.831143 where: bonds (distance) C4'-P energy: -88.521 bonds (distance) P-C4' energy: -87.867 flat angles C4'-P-C4' energy: -101.120 flat angles P-C4'-P energy: -69.878 tors. eta vs tors. theta energy: -122.445 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1542.341384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.341384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.941384 (E_RNA) where: Base-Base interactions energy: -922.122 where: short stacking energy: -417.676 Base-Backbone interact. energy: 0.954 local terms energy: -444.773699 where: bonds (distance) C4'-P energy: -94.292 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -87.362 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -129.793 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1511.770460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.770460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.770460 (E_RNA) where: Base-Base interactions energy: -890.802 where: short stacking energy: -388.800 Base-Backbone interact. energy: 0.845 local terms energy: -423.813983 where: bonds (distance) C4'-P energy: -73.971 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -98.876 flat angles P-C4'-P energy: -61.398 tors. eta vs tors. theta energy: -119.033 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1457.913320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.913320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.113320 (E_RNA) where: Base-Base interactions energy: -864.744 where: short stacking energy: -391.338 Base-Backbone interact. energy: -0.942 local terms energy: -401.427385 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -115.940 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1316.073681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.073681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.873681 (E_RNA) where: Base-Base interactions energy: -769.952 where: short stacking energy: -379.714 Base-Backbone interact. energy: 0.091 local terms energy: -386.012757 where: bonds (distance) C4'-P energy: -74.401 bonds (distance) P-C4' energy: -70.654 flat angles C4'-P-C4' energy: -89.037 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -95.842 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1205.086799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.086799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.886799 (E_RNA) where: Base-Base interactions energy: -675.668 where: short stacking energy: -295.296 Base-Backbone interact. energy: -3.118 local terms energy: -366.100434 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -74.444 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -93.055 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1123.733684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.733684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.333684 (E_RNA) where: Base-Base interactions energy: -615.261 where: short stacking energy: -310.493 Base-Backbone interact. energy: -2.262 local terms energy: -347.810248 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -82.820 flat angles C4'-P-C4' energy: -76.003 flat angles P-C4'-P energy: -59.543 tors. eta vs tors. theta energy: -70.643 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1104.955497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.955497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.355497 (E_RNA) where: Base-Base interactions energy: -616.810 where: short stacking energy: -268.950 Base-Backbone interact. energy: -0.072 local terms energy: -340.473538 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -82.799 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1015.471958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.471958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.871958 (E_RNA) where: Base-Base interactions energy: -552.459 where: short stacking energy: -277.445 Base-Backbone interact. energy: -0.901 local terms energy: -305.512022 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1650.542494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.542494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.942494 (E_RNA) where: Base-Base interactions energy: -1006.342 where: short stacking energy: -456.057 Base-Backbone interact. energy: -2.101 local terms energy: -467.499504 where: bonds (distance) C4'-P energy: -79.051 bonds (distance) P-C4' energy: -84.347 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -73.024 tors. eta vs tors. theta energy: -141.586 Dist. restrs. and SS energy: -174.600 (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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1604.112025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.112025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.712025 (E_RNA) where: Base-Base interactions energy: -960.435 where: short stacking energy: -411.932 Base-Backbone interact. energy: -0.676 local terms energy: -448.600408 where: bonds (distance) C4'-P energy: -80.105 bonds (distance) P-C4' energy: -87.805 flat angles C4'-P-C4' energy: -92.437 flat angles P-C4'-P energy: -68.689 tors. eta vs tors. theta energy: -119.565 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1559.947845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.947845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.547845 (E_RNA) where: Base-Base interactions energy: -938.010 where: short stacking energy: -438.312 Base-Backbone interact. energy: -1.938 local terms energy: -452.600203 where: bonds (distance) C4'-P energy: -84.296 bonds (distance) P-C4' energy: -82.124 flat angles C4'-P-C4' energy: -87.676 flat angles P-C4'-P energy: -63.880 tors. eta vs tors. theta energy: -134.623 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1497.454082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.454082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.254082 (E_RNA) where: Base-Base interactions energy: -868.551 where: short stacking energy: -397.667 Base-Backbone interact. energy: -2.536 local terms energy: -430.167143 where: bonds (distance) C4'-P energy: -79.237 bonds (distance) P-C4' energy: -86.346 flat angles C4'-P-C4' energy: -81.694 flat angles P-C4'-P energy: -64.810 tors. eta vs tors. theta energy: -118.081 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1439.572884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.572884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.572884 (E_RNA) where: Base-Base interactions energy: -833.503 where: short stacking energy: -362.513 Base-Backbone interact. energy: -0.557 local terms energy: -416.512851 where: bonds (distance) C4'-P energy: -79.640 bonds (distance) P-C4' energy: -82.136 flat angles C4'-P-C4' energy: -97.871 flat angles P-C4'-P energy: -53.523 tors. eta vs tors. theta energy: -103.343 Dist. restrs. and SS energy: -189.000 (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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1326.118251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.118251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.318251 (E_RNA) where: Base-Base interactions energy: -787.530 where: short stacking energy: -346.127 Base-Backbone interact. energy: 9.702 local terms energy: -384.490365 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -87.889 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -107.818 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1242.816727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.816727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.016727 (E_RNA) where: Base-Base interactions energy: -701.178 where: short stacking energy: -327.543 Base-Backbone interact. energy: -2.461 local terms energy: -375.377404 where: bonds (distance) C4'-P energy: -65.886 bonds (distance) P-C4' energy: -85.240 flat angles C4'-P-C4' energy: -88.011 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -95.835 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1141.942695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.942695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.742695 (E_RNA) where: Base-Base interactions energy: -627.572 where: short stacking energy: -302.166 Base-Backbone interact. energy: -0.764 local terms energy: -353.407077 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -77.646 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1065.302470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.302470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.902470 (E_RNA) where: Base-Base interactions energy: -584.769 where: short stacking energy: -261.260 Base-Backbone interact. energy: 1.631 local terms energy: -323.764693 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -75.886 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1018.804203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.804203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.004203 (E_RNA) where: Base-Base interactions energy: -550.828 where: short stacking energy: -263.747 Base-Backbone interact. energy: 1.958 local terms energy: -306.133499 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -75.440 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1658.171879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.171879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.971879 (E_RNA) where: Base-Base interactions energy: -993.839 where: short stacking energy: -438.736 Base-Backbone interact. energy: -2.839 local terms energy: -483.294134 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -94.189 flat angles C4'-P-C4' energy: -97.311 flat angles P-C4'-P energy: -68.264 tors. eta vs tors. theta energy: -142.104 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1619.442014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.442014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.842014 (E_RNA) where: Base-Base interactions energy: -971.593 where: short stacking energy: -424.894 Base-Backbone interact. energy: -1.186 local terms energy: -454.063751 where: bonds (distance) C4'-P energy: -89.647 bonds (distance) P-C4' energy: -88.726 flat angles C4'-P-C4' energy: -89.568 flat angles P-C4'-P energy: -60.835 tors. eta vs tors. theta energy: -125.289 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1567.767190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.767190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.567190 (E_RNA) where: Base-Base interactions energy: -933.076 where: short stacking energy: -408.844 Base-Backbone interact. energy: 0.014 local terms energy: -456.505178 where: bonds (distance) C4'-P energy: -84.944 bonds (distance) P-C4' energy: -86.721 flat angles C4'-P-C4' energy: -94.921 flat angles P-C4'-P energy: -62.438 tors. eta vs tors. theta energy: -127.480 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1529.147256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.147256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.547256 (E_RNA) where: Base-Base interactions energy: -914.761 where: short stacking energy: -413.989 Base-Backbone interact. energy: -1.496 local terms energy: -411.289736 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -92.174 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -125.827 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1434.098551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.098551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.298551 (E_RNA) where: Base-Base interactions energy: -834.410 where: short stacking energy: -400.551 Base-Backbone interact. energy: 0.531 local terms energy: -400.419699 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -91.073 flat angles P-C4'-P energy: -53.325 tors. eta vs tors. theta energy: -113.505 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1324.647455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.647455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.047455 (E_RNA) where: Base-Base interactions energy: -771.680 where: short stacking energy: -343.665 Base-Backbone interact. energy: -2.197 local terms energy: -385.170509 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -79.870 flat angles C4'-P-C4' energy: -96.980 flat angles P-C4'-P energy: -53.592 tors. eta vs tors. theta energy: -97.127 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1233.197787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.197787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.797787 (E_RNA) where: Base-Base interactions energy: -685.579 where: short stacking energy: -323.438 Base-Backbone interact. energy: 1.750 local terms energy: -390.968476 where: bonds (distance) C4'-P energy: -69.907 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -94.601 flat angles P-C4'-P energy: -60.338 tors. eta vs tors. theta energy: -92.846 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1112.439792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.439792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.239792 (E_RNA) where: Base-Base interactions energy: -638.697 where: short stacking energy: -309.256 Base-Backbone interact. energy: 1.036 local terms energy: -323.578912 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -69.181 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1084.300887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.300887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.300887 (E_RNA) where: Base-Base interactions energy: -573.516 where: short stacking energy: -269.296 Base-Backbone interact. energy: 1.791 local terms energy: -350.576603 where: bonds (distance) C4'-P energy: -70.978 bonds (distance) P-C4' energy: -70.331 flat angles C4'-P-C4' energy: -85.023 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1010.186663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.186663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.386663 (E_RNA) where: Base-Base interactions energy: -532.296 where: short stacking energy: -251.356 Base-Backbone interact. energy: 0.701 local terms energy: -314.791417 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -80.404 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1640.601184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.601184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.401184 (E_RNA) where: Base-Base interactions energy: -975.713 where: short stacking energy: -453.931 Base-Backbone interact. energy: -2.156 local terms energy: -484.532191 where: bonds (distance) C4'-P energy: -82.423 bonds (distance) P-C4' energy: -91.036 flat angles C4'-P-C4' energy: -99.725 flat angles P-C4'-P energy: -64.261 tors. eta vs tors. theta energy: -147.086 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1588.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.724217 (E_RNA) where: Base-Base interactions energy: -963.756 where: short stacking energy: -412.204 Base-Backbone interact. energy: 3.268 local terms energy: -437.235900 where: bonds (distance) C4'-P energy: -73.992 bonds (distance) P-C4' energy: -80.932 flat angles C4'-P-C4' energy: -92.959 flat angles P-C4'-P energy: -66.532 tors. eta vs tors. theta energy: -122.821 Dist. restrs. and SS energy: -190.800 (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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1559.191749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.191749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.391749 (E_RNA) where: Base-Base interactions energy: -956.773 where: short stacking energy: -430.162 Base-Backbone interact. energy: -0.438 local terms energy: -429.181069 where: bonds (distance) C4'-P energy: -73.138 bonds (distance) P-C4' energy: -83.942 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -131.160 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1476.854917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.854917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.054917 (E_RNA) where: Base-Base interactions energy: -869.154 where: short stacking energy: -400.442 Base-Backbone interact. energy: -2.863 local terms energy: -405.037818 where: bonds (distance) C4'-P energy: -86.256 bonds (distance) P-C4' energy: -81.597 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -109.124 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1496.308100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.308100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.908100 (E_RNA) where: Base-Base interactions energy: -869.524 where: short stacking energy: -397.050 Base-Backbone interact. energy: -0.406 local terms energy: -431.978192 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -86.522 flat angles C4'-P-C4' energy: -80.564 flat angles P-C4'-P energy: -72.873 tors. eta vs tors. theta energy: -117.439 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1311.927417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.927417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.727417 (E_RNA) where: Base-Base interactions energy: -787.331 where: short stacking energy: -365.312 Base-Backbone interact. energy: -1.453 local terms energy: -362.943349 where: bonds (distance) C4'-P energy: -70.161 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -83.884 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -101.102 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1238.525307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.525307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.125307 (E_RNA) where: Base-Base interactions energy: -712.172 where: short stacking energy: -342.328 Base-Backbone interact. energy: -2.143 local terms energy: -365.809601 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -78.946 flat angles C4'-P-C4' energy: -86.215 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -87.000 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1126.416177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.416177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.616177 (E_RNA) where: Base-Base interactions energy: -629.127 where: short stacking energy: -285.908 Base-Backbone interact. energy: -1.702 local terms energy: -340.787204 where: bonds (distance) C4'-P energy: -75.123 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1055.172469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.172469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.972469 (E_RNA) where: Base-Base interactions energy: -597.018 where: short stacking energy: -277.883 Base-Backbone interact. energy: 0.163 local terms energy: -298.117377 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -989.456682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.456682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.456682 (E_RNA) where: Base-Base interactions energy: -510.875 where: short stacking energy: -233.374 Base-Backbone interact. energy: 0.565 local terms energy: -317.146793 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -72.374 flat angles C4'-P-C4' energy: -72.700 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1646.267561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.267561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.067561 (E_RNA) where: Base-Base interactions energy: -972.698 where: short stacking energy: -445.853 Base-Backbone interact. energy: -1.615 local terms energy: -493.754432 where: bonds (distance) C4'-P energy: -90.345 bonds (distance) P-C4' energy: -91.066 flat angles C4'-P-C4' energy: -102.821 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -145.367 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1608.551862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.551862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.551862 (E_RNA) where: Base-Base interactions energy: -960.553 where: short stacking energy: -420.427 Base-Backbone interact. energy: -0.732 local terms energy: -458.266954 where: bonds (distance) C4'-P energy: -86.105 bonds (distance) P-C4' energy: -95.230 flat angles C4'-P-C4' energy: -96.368 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -118.846 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1555.641085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.641085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.441085 (E_RNA) where: Base-Base interactions energy: -940.094 where: short stacking energy: -437.661 Base-Backbone interact. energy: -2.301 local terms energy: -444.045780 where: bonds (distance) C4'-P energy: -76.126 bonds (distance) P-C4' energy: -91.089 flat angles C4'-P-C4' energy: -96.834 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -124.185 Dist. restrs. and SS energy: -169.200 (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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1501.629480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.629480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.429480 (E_RNA) where: Base-Base interactions energy: -876.768 where: short stacking energy: -405.669 Base-Backbone interact. energy: -1.352 local terms energy: -427.309626 where: bonds (distance) C4'-P energy: -83.685 bonds (distance) P-C4' energy: -80.840 flat angles C4'-P-C4' energy: -85.233 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -119.114 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1454.092580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.092580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.492580 (E_RNA) where: Base-Base interactions energy: -836.630 where: short stacking energy: -386.307 Base-Backbone interact. energy: -2.587 local terms energy: -431.276106 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -91.956 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -63.154 tors. eta vs tors. theta energy: -120.187 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1284.461769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.461769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.261769 (E_RNA) where: Base-Base interactions energy: -717.990 where: short stacking energy: -350.973 Base-Backbone interact. energy: 1.504 local terms energy: -407.775799 where: bonds (distance) C4'-P energy: -74.596 bonds (distance) P-C4' energy: -93.131 flat angles C4'-P-C4' energy: -74.018 flat angles P-C4'-P energy: -64.821 tors. eta vs tors. theta energy: -101.210 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1359.340543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.340543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.940543 (E_RNA) where: Base-Base interactions energy: -805.095 where: short stacking energy: -343.145 Base-Backbone interact. energy: -0.985 local terms energy: -394.861311 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -89.879 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -108.244 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1120.470429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.470429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.270429 (E_RNA) where: Base-Base interactions energy: -620.508 where: short stacking energy: -295.635 Base-Backbone interact. energy: -1.874 local terms energy: -337.888456 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -81.258 flat angles C4'-P-C4' energy: -78.491 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1059.874786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.874786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.274786 (E_RNA) where: Base-Base interactions energy: -593.685 where: short stacking energy: -298.453 Base-Backbone interact. energy: -0.682 local terms energy: -308.907957 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -65.210 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -77.302 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -975.960284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.960284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.360284 (E_RNA) where: Base-Base interactions energy: -541.500 where: short stacking energy: -259.242 Base-Backbone interact. energy: 4.047 local terms energy: -290.907664 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -79.425 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1643.012160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.012160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.012160 (E_RNA) where: Base-Base interactions energy: -989.175 where: short stacking energy: -447.835 Base-Backbone interact. energy: -1.147 local terms energy: -481.689573 where: bonds (distance) C4'-P energy: -86.700 bonds (distance) P-C4' energy: -87.021 flat angles C4'-P-C4' energy: -99.490 flat angles P-C4'-P energy: -66.775 tors. eta vs tors. theta energy: -141.703 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1597.632726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.632726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.632726 (E_RNA) where: Base-Base interactions energy: -991.658 where: short stacking energy: -416.033 Base-Backbone interact. energy: 2.181 local terms energy: -419.155401 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -74.039 flat angles C4'-P-C4' energy: -93.210 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -114.795 Dist. restrs. and SS energy: -189.000 (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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1532.664034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.664034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.064034 (E_RNA) where: Base-Base interactions energy: -889.054 where: short stacking energy: -416.883 Base-Backbone interact. energy: -2.096 local terms energy: -439.913818 where: bonds (distance) C4'-P energy: -75.213 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -102.241 flat angles P-C4'-P energy: -66.605 tors. eta vs tors. theta energy: -120.870 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1530.883097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.683097 (E_RNA) where: Base-Base interactions energy: -922.272 where: short stacking energy: -395.817 Base-Backbone interact. energy: -1.603 local terms energy: -428.808430 where: bonds (distance) C4'-P energy: -79.975 bonds (distance) P-C4' energy: -76.761 flat angles C4'-P-C4' energy: -97.227 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -119.830 Dist. restrs. and SS energy: -178.200 (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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1437.887515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.887515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.687515 (E_RNA) where: Base-Base interactions energy: -842.238 where: short stacking energy: -395.548 Base-Backbone interact. energy: -1.178 local terms energy: -398.271029 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -114.660 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1250.878635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.878635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.478635 (E_RNA) where: Base-Base interactions energy: -724.986 where: short stacking energy: -341.213 Base-Backbone interact. energy: -1.546 local terms energy: -365.947276 where: bonds (distance) C4'-P energy: -70.988 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -95.626 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1300.376578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.376578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.576578 (E_RNA) where: Base-Base interactions energy: -783.427 where: short stacking energy: -343.447 Base-Backbone interact. energy: 1.468 local terms energy: -354.617970 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -105.083 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1122.585509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.585509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.185509 (E_RNA) where: Base-Base interactions energy: -647.908 where: short stacking energy: -290.247 Base-Backbone interact. energy: -1.021 local terms energy: -324.257433 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1077.491430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.491430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.291430 (E_RNA) where: Base-Base interactions energy: -611.514 where: short stacking energy: -284.024 Base-Backbone interact. energy: 0.089 local terms energy: -305.867316 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -951.089484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.089484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.889484 (E_RNA) where: Base-Base interactions energy: -506.105 where: short stacking energy: -215.830 Base-Backbone interact. energy: -0.666 local terms energy: -293.118772 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -78.738 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1640.219875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.219875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.219875 (E_RNA) where: Base-Base interactions energy: -1005.462 where: short stacking energy: -454.126 Base-Backbone interact. energy: -2.408 local terms energy: -461.350066 where: bonds (distance) C4'-P energy: -83.773 bonds (distance) P-C4' energy: -85.150 flat angles C4'-P-C4' energy: -93.951 flat angles P-C4'-P energy: -62.587 tors. eta vs tors. theta energy: -135.889 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1589.577457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.577457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.177457 (E_RNA) where: Base-Base interactions energy: -931.884 where: short stacking energy: -409.667 Base-Backbone interact. energy: -2.783 local terms energy: -460.509503 where: bonds (distance) C4'-P energy: -80.394 bonds (distance) P-C4' energy: -90.580 flat angles C4'-P-C4' energy: -100.920 flat angles P-C4'-P energy: -70.062 tors. eta vs tors. theta energy: -118.553 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1554.619929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.619929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.619929 (E_RNA) where: Base-Base interactions energy: -896.544 where: short stacking energy: -429.146 Base-Backbone interact. energy: -1.481 local terms energy: -458.595211 where: bonds (distance) C4'-P energy: -80.698 bonds (distance) P-C4' energy: -86.092 flat angles C4'-P-C4' energy: -92.857 flat angles P-C4'-P energy: -67.010 tors. eta vs tors. theta energy: -131.939 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1498.568586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.568586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.368586 (E_RNA) where: Base-Base interactions energy: -881.162 where: short stacking energy: -388.342 Base-Backbone interact. energy: 0.767 local terms energy: -439.974178 where: bonds (distance) C4'-P energy: -68.416 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -89.648 flat angles P-C4'-P energy: -66.403 tors. eta vs tors. theta energy: -129.667 Dist. restrs. and SS energy: -178.200 (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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1449.279371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.279371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.279371 (E_RNA) where: Base-Base interactions energy: -827.141 where: short stacking energy: -371.038 Base-Backbone interact. energy: -1.712 local terms energy: -422.427038 where: bonds (distance) C4'-P energy: -80.220 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -94.608 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -119.818 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1280.686012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.686012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.486012 (E_RNA) where: Base-Base interactions energy: -753.788 where: short stacking energy: -335.340 Base-Backbone interact. energy: -0.965 local terms energy: -365.732377 where: bonds (distance) C4'-P energy: -82.911 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -85.363 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -86.963 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1254.464639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.464639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.264639 (E_RNA) where: Base-Base interactions energy: -728.588 where: short stacking energy: -356.762 Base-Backbone interact. energy: -3.480 local terms energy: -362.196188 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -74.909 flat angles C4'-P-C4' energy: -78.832 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -92.547 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1102.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.671705 (E_RNA) where: Base-Base interactions energy: -605.890 where: short stacking energy: -274.949 Base-Backbone interact. energy: -1.118 local terms energy: -338.663436 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -80.401 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1061.578027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.578027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.578027 (E_RNA) where: Base-Base interactions energy: -579.428 where: short stacking energy: -271.694 Base-Backbone interact. energy: -0.591 local terms energy: -319.558597 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -975.100649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.100649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.100649 (E_RNA) where: Base-Base interactions energy: -512.934 where: short stacking energy: -229.892 Base-Backbone interact. energy: -1.561 local terms energy: -298.605255 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1655.466628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.466628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.066628 (E_RNA) where: Base-Base interactions energy: -989.958 where: short stacking energy: -440.146 Base-Backbone interact. energy: -1.842 local terms energy: -469.266685 where: bonds (distance) C4'-P energy: -94.902 bonds (distance) P-C4' energy: -88.652 flat angles C4'-P-C4' energy: -92.809 flat angles P-C4'-P energy: -73.460 tors. eta vs tors. theta energy: -119.444 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1627.120344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.120344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.120344 (E_RNA) where: Base-Base interactions energy: -978.002 where: short stacking energy: -454.450 Base-Backbone interact. energy: 0.102 local terms energy: -478.219641 where: bonds (distance) C4'-P energy: -77.815 bonds (distance) P-C4' energy: -83.840 flat angles C4'-P-C4' energy: -100.546 flat angles P-C4'-P energy: -80.969 tors. eta vs tors. theta energy: -135.049 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1558.917903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.917903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.317903 (E_RNA) where: Base-Base interactions energy: -928.587 where: short stacking energy: -433.807 Base-Backbone interact. energy: 1.991 local terms energy: -439.722005 where: bonds (distance) C4'-P energy: -80.847 bonds (distance) P-C4' energy: -80.626 flat angles C4'-P-C4' energy: -94.450 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -123.328 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1503.196296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.196296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.196296 (E_RNA) where: Base-Base interactions energy: -914.793 where: short stacking energy: -409.886 Base-Backbone interact. energy: 1.080 local terms energy: -427.483417 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -97.015 flat angles P-C4'-P energy: -64.214 tors. eta vs tors. theta energy: -126.096 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1473.163221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.163221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.563221 (E_RNA) where: Base-Base interactions energy: -878.312 where: short stacking energy: -396.762 Base-Backbone interact. energy: -0.718 local terms energy: -401.533197 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -76.619 flat angles C4'-P-C4' energy: -85.078 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -118.528 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1275.965748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.965748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.765748 (E_RNA) where: Base-Base interactions energy: -749.484 where: short stacking energy: -317.705 Base-Backbone interact. energy: 1.559 local terms energy: -367.840416 where: bonds (distance) C4'-P energy: -75.334 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -89.714 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -75.595 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1230.385132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.385132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.385132 (E_RNA) where: Base-Base interactions energy: -706.323 where: short stacking energy: -348.632 Base-Backbone interact. energy: -0.981 local terms energy: -361.081752 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -85.230 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1132.502529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.502529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.502529 (E_RNA) where: Base-Base interactions energy: -624.228 where: short stacking energy: -307.576 Base-Backbone interact. energy: -1.291 local terms energy: -344.983010 where: bonds (distance) C4'-P energy: -69.409 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -77.301 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -84.503 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1073.357466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.357466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.557466 (E_RNA) where: Base-Base interactions energy: -587.201 where: short stacking energy: -280.905 Base-Backbone interact. energy: -1.583 local terms energy: -329.773401 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -80.788 flat angles C4'-P-C4' energy: -75.247 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -980.042579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.042579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.842579 (E_RNA) where: Base-Base interactions energy: -521.760 where: short stacking energy: -250.714 Base-Backbone interact. energy: 4.074 local terms energy: -311.156265 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1627.041081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.041081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.641081 (E_RNA) where: Base-Base interactions energy: -959.205 where: short stacking energy: -432.153 Base-Backbone interact. energy: -0.843 local terms energy: -472.593632 where: bonds (distance) C4'-P energy: -92.902 bonds (distance) P-C4' energy: -89.618 flat angles C4'-P-C4' energy: -100.297 flat angles P-C4'-P energy: -64.955 tors. eta vs tors. theta energy: -124.821 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1608.335158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.335158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.735158 (E_RNA) where: Base-Base interactions energy: -943.484 where: short stacking energy: -452.193 Base-Backbone interact. energy: 0.109 local terms energy: -463.359714 where: bonds (distance) C4'-P energy: -97.017 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -98.787 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -133.756 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1591.464755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.464755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.064755 (E_RNA) where: Base-Base interactions energy: -984.962 where: short stacking energy: -440.836 Base-Backbone interact. energy: -0.762 local terms energy: -429.340978 where: bonds (distance) C4'-P energy: -72.635 bonds (distance) P-C4' energy: -77.399 flat angles C4'-P-C4' energy: -89.738 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -137.194 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1508.729912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.729912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.129912 (E_RNA) where: Base-Base interactions energy: -900.285 where: short stacking energy: -411.825 Base-Backbone interact. energy: -0.894 local terms energy: -432.951055 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -88.490 flat angles C4'-P-C4' energy: -100.277 flat angles P-C4'-P energy: -52.229 tors. eta vs tors. theta energy: -122.123 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1429.209870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.209870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.809870 (E_RNA) where: Base-Base interactions energy: -823.490 where: short stacking energy: -375.404 Base-Backbone interact. energy: -0.892 local terms energy: -410.427456 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -83.280 flat angles C4'-P-C4' energy: -94.263 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -115.481 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1264.997124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.997124 (E_RNA) where: Base-Base interactions energy: -714.222 where: short stacking energy: -334.369 Base-Backbone interact. energy: -1.657 local terms energy: -387.117560 where: bonds (distance) C4'-P energy: -80.412 bonds (distance) P-C4' energy: -70.831 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -59.772 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1288.366995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.366995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.766995 (E_RNA) where: Base-Base interactions energy: -757.903 where: short stacking energy: -337.260 Base-Backbone interact. energy: -1.510 local terms energy: -363.353355 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -78.930 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -94.637 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1115.438566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.438566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.238566 (E_RNA) where: Base-Base interactions energy: -623.397 where: short stacking energy: -303.267 Base-Backbone interact. energy: -0.429 local terms energy: -331.413168 where: bonds (distance) C4'-P energy: -74.548 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -77.362 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1120.226659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.226659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.026659 (E_RNA) where: Base-Base interactions energy: -612.235 where: short stacking energy: -260.579 Base-Backbone interact. energy: -3.131 local terms energy: -353.660486 where: bonds (distance) C4'-P energy: -80.010 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -83.803 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -951.389734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.389734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.189734 (E_RNA) where: Base-Base interactions energy: -491.469 where: short stacking energy: -233.085 Base-Backbone interact. energy: 2.044 local terms energy: -301.764818 where: bonds (distance) C4'-P energy: -75.614 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1647.295387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.295387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.095387 (E_RNA) where: Base-Base interactions energy: -968.526 where: short stacking energy: -455.638 Base-Backbone interact. energy: -0.779 local terms energy: -481.790393 where: bonds (distance) C4'-P energy: -84.415 bonds (distance) P-C4' energy: -85.176 flat angles C4'-P-C4' energy: -98.942 flat angles P-C4'-P energy: -76.398 tors. eta vs tors. theta energy: -136.859 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1608.947866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.947866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.347866 (E_RNA) where: Base-Base interactions energy: -944.467 where: short stacking energy: -434.578 Base-Backbone interact. energy: 2.091 local terms energy: -473.971379 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -86.338 flat angles C4'-P-C4' energy: -89.486 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -132.848 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1590.060836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.060836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.860836 (E_RNA) where: Base-Base interactions energy: -949.827 where: short stacking energy: -434.623 Base-Backbone interact. energy: -1.241 local terms energy: -460.793192 where: bonds (distance) C4'-P energy: -87.307 bonds (distance) P-C4' energy: -75.153 flat angles C4'-P-C4' energy: -95.127 flat angles P-C4'-P energy: -64.511 tors. eta vs tors. theta energy: -138.694 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1516.400038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.400038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.800038 (E_RNA) where: Base-Base interactions energy: -913.541 where: short stacking energy: -404.717 Base-Backbone interact. energy: -1.816 local terms energy: -426.442697 where: bonds (distance) C4'-P energy: -75.041 bonds (distance) P-C4' energy: -94.164 flat angles C4'-P-C4' energy: -89.622 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -120.183 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1440.083047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.083047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.883047 (E_RNA) where: Base-Base interactions energy: -819.322 where: short stacking energy: -386.649 Base-Backbone interact. energy: -1.780 local terms energy: -422.781804 where: bonds (distance) C4'-P energy: -75.973 bonds (distance) P-C4' energy: -81.771 flat angles C4'-P-C4' energy: -86.459 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -122.720 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1291.245127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.245127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.845127 (E_RNA) where: Base-Base interactions energy: -729.299 where: short stacking energy: -367.811 Base-Backbone interact. energy: -2.078 local terms energy: -401.468095 where: bonds (distance) C4'-P energy: -68.581 bonds (distance) P-C4' energy: -81.492 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -64.193 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1304.509886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.509886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.909886 (E_RNA) where: Base-Base interactions energy: -744.890 where: short stacking energy: -329.269 Base-Backbone interact. energy: -1.781 local terms energy: -392.238752 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -98.672 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1120.933990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.933990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.133990 (E_RNA) where: Base-Base interactions energy: -590.096 where: short stacking energy: -284.224 Base-Backbone interact. energy: 0.238 local terms energy: -367.275417 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -81.505 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1081.636415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.636415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.236415 (E_RNA) where: Base-Base interactions energy: -573.694 where: short stacking energy: -249.215 Base-Backbone interact. energy: -0.956 local terms energy: -357.586768 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -71.393 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -979.261172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.261172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.261172 (E_RNA) where: Base-Base interactions energy: -502.930 where: short stacking energy: -236.282 Base-Backbone interact. energy: -2.362 local terms energy: -311.969509 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1656.870727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.870727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.070727 (E_RNA) where: Base-Base interactions energy: -978.683 where: short stacking energy: -445.015 Base-Backbone interact. energy: 0.574 local terms energy: -478.961577 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -93.901 flat angles C4'-P-C4' energy: -95.967 flat angles P-C4'-P energy: -70.505 tors. eta vs tors. theta energy: -135.955 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1613.825167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.825167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.025167 (E_RNA) where: Base-Base interactions energy: -964.641 where: short stacking energy: -437.880 Base-Backbone interact. energy: -0.364 local terms energy: -458.020991 where: bonds (distance) C4'-P energy: -85.642 bonds (distance) P-C4' energy: -80.179 flat angles C4'-P-C4' energy: -97.006 flat angles P-C4'-P energy: -61.389 tors. eta vs tors. theta energy: -133.805 Dist. restrs. and SS energy: -190.800 (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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1552.939751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.939751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.739751 (E_RNA) where: Base-Base interactions energy: -948.089 where: short stacking energy: -422.257 Base-Backbone interact. energy: -1.229 local terms energy: -434.421725 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -82.672 flat angles C4'-P-C4' energy: -91.189 flat angles P-C4'-P energy: -62.487 tors. eta vs tors. theta energy: -129.112 Dist. restrs. and SS energy: -169.200 (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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1531.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.939303 (E_RNA) where: Base-Base interactions energy: -916.842 where: short stacking energy: -417.662 Base-Backbone interact. energy: -3.553 local terms energy: -434.543933 where: bonds (distance) C4'-P energy: -76.209 bonds (distance) P-C4' energy: -79.028 flat angles C4'-P-C4' energy: -89.683 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -125.073 Dist. restrs. and SS energy: -176.400 (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: 179 Temperature: 1.100000 Total energy: -1458.930385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.930385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.530385 (E_RNA) where: Base-Base interactions energy: -831.606 where: short stacking energy: -387.700 Base-Backbone interact. energy: -1.450 local terms energy: -431.474513 where: bonds (distance) C4'-P energy: -78.709 bonds (distance) P-C4' energy: -81.879 flat angles C4'-P-C4' energy: -86.526 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -126.232 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1293.036163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.036163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.036163 (E_RNA) where: Base-Base interactions energy: -758.067 where: short stacking energy: -351.813 Base-Backbone interact. energy: -1.510 local terms energy: -371.459362 where: bonds (distance) C4'-P energy: -76.694 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -79.415 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -96.814 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1315.976730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.976730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.976730 (E_RNA) where: Base-Base interactions energy: -746.654 where: short stacking energy: -325.537 Base-Backbone interact. energy: -3.361 local terms energy: -403.962164 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -89.537 flat angles C4'-P-C4' energy: -87.378 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -98.404 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1105.838725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.838725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.638725 (E_RNA) where: Base-Base interactions energy: -596.595 where: short stacking energy: -283.022 Base-Backbone interact. energy: -1.814 local terms energy: -356.229174 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -75.535 flat angles C4'-P-C4' energy: -80.934 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1082.479376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.479376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.079376 (E_RNA) where: Base-Base interactions energy: -604.825 where: short stacking energy: -293.691 Base-Backbone interact. energy: -1.831 local terms energy: -326.422843 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -80.893 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1015.988033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.988033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.588033 (E_RNA) where: Base-Base interactions energy: -544.354 where: short stacking energy: -247.244 Base-Backbone interact. energy: -1.964 local terms energy: -311.270682 where: bonds (distance) C4'-P energy: -72.959 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1654.183194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.183194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.183194 (E_RNA) where: Base-Base interactions energy: -988.938 where: short stacking energy: -455.618 Base-Backbone interact. energy: -1.582 local terms energy: -474.662893 where: bonds (distance) C4'-P energy: -84.708 bonds (distance) P-C4' energy: -85.728 flat angles C4'-P-C4' energy: -103.327 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: -134.049 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1623.722216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.722216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.122216 (E_RNA) where: Base-Base interactions energy: -961.697 where: short stacking energy: -435.680 Base-Backbone interact. energy: -0.657 local terms energy: -468.768056 where: bonds (distance) C4'-P energy: -85.119 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -84.623 flat angles P-C4'-P energy: -66.328 tors. eta vs tors. theta energy: -143.746 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1582.676072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.676072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.076072 (E_RNA) where: Base-Base interactions energy: -978.494 where: short stacking energy: -433.491 Base-Backbone interact. energy: -0.942 local terms energy: -428.639944 where: bonds (distance) C4'-P energy: -76.494 bonds (distance) P-C4' energy: -73.179 flat angles C4'-P-C4' energy: -90.048 flat angles P-C4'-P energy: -62.645 tors. eta vs tors. theta energy: -126.275 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1497.994608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.994608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.794608 (E_RNA) where: Base-Base interactions energy: -885.387 where: short stacking energy: -410.383 Base-Backbone interact. energy: -1.611 local terms energy: -432.796547 where: bonds (distance) C4'-P energy: -82.013 bonds (distance) P-C4' energy: -79.088 flat angles C4'-P-C4' energy: -88.888 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -118.080 Dist. restrs. and SS energy: -178.200 (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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1467.158001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.158001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.158001 (E_RNA) where: Base-Base interactions energy: -847.740 where: short stacking energy: -394.484 Base-Backbone interact. energy: -1.356 local terms energy: -420.061693 where: bonds (distance) C4'-P energy: -75.619 bonds (distance) P-C4' energy: -79.788 flat angles C4'-P-C4' energy: -97.604 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -117.768 Dist. restrs. and SS energy: -198.000 (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: 180 Temperature: 1.150000 Total energy: -1305.975863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.975863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.575863 (E_RNA) where: Base-Base interactions energy: -780.985 where: short stacking energy: -359.177 Base-Backbone interact. energy: 1.095 local terms energy: -367.685771 where: bonds (distance) C4'-P energy: -75.246 bonds (distance) P-C4' energy: -62.731 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -103.156 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1323.847398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.847398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.647398 (E_RNA) where: Base-Base interactions energy: -801.977 where: short stacking energy: -364.150 Base-Backbone interact. energy: -1.526 local terms energy: -360.144782 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -93.147 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1130.128629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.128629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.328629 (E_RNA) where: Base-Base interactions energy: -629.585 where: short stacking energy: -300.567 Base-Backbone interact. energy: -3.780 local terms energy: -341.963472 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -77.003 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -78.747 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1107.750772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.750772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.750772 (E_RNA) where: Base-Base interactions energy: -607.100 where: short stacking energy: -278.021 Base-Backbone interact. energy: 1.919 local terms energy: -340.569690 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -80.757 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1004.510024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.510024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.110024 (E_RNA) where: Base-Base interactions energy: -546.189 where: short stacking energy: -249.017 Base-Backbone interact. energy: -1.082 local terms energy: -298.838883 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -78.935 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1659.601369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.601369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.401369 (E_RNA) where: Base-Base interactions energy: -995.526 where: short stacking energy: -454.639 Base-Backbone interact. energy: -1.778 local terms energy: -466.097009 where: bonds (distance) C4'-P energy: -77.265 bonds (distance) P-C4' energy: -87.545 flat angles C4'-P-C4' energy: -97.712 flat angles P-C4'-P energy: -70.630 tors. eta vs tors. theta energy: -132.944 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1626.584342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.584342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.184342 (E_RNA) where: Base-Base interactions energy: -946.022 where: short stacking energy: -447.324 Base-Backbone interact. energy: -0.985 local terms energy: -485.177948 where: bonds (distance) C4'-P energy: -83.920 bonds (distance) P-C4' energy: -92.108 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -144.919 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1584.338161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.338161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.338161 (E_RNA) where: Base-Base interactions energy: -976.094 where: short stacking energy: -420.148 Base-Backbone interact. energy: -1.775 local terms energy: -435.469818 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -83.066 flat angles C4'-P-C4' energy: -84.943 flat angles P-C4'-P energy: -65.095 tors. eta vs tors. theta energy: -130.092 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1505.828584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.828584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.828584 (E_RNA) where: Base-Base interactions energy: -886.221 where: short stacking energy: -415.093 Base-Backbone interact. energy: -1.168 local terms energy: -438.439451 where: bonds (distance) C4'-P energy: -80.991 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -93.553 flat angles P-C4'-P energy: -69.225 tors. eta vs tors. theta energy: -119.559 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1462.912653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.912653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.712653 (E_RNA) where: Base-Base interactions energy: -871.313 where: short stacking energy: -388.568 Base-Backbone interact. energy: 2.386 local terms energy: -397.785700 where: bonds (distance) C4'-P energy: -70.386 bonds (distance) P-C4' energy: -79.414 flat angles C4'-P-C4' energy: -84.905 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -112.757 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1330.808059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.808059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.808059 (E_RNA) where: Base-Base interactions energy: -766.626 where: short stacking energy: -337.298 Base-Backbone interact. energy: -1.457 local terms energy: -400.725375 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -78.915 flat angles C4'-P-C4' energy: -87.577 flat angles P-C4'-P energy: -63.667 tors. eta vs tors. theta energy: -98.358 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1237.235582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.235582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.435582 (E_RNA) where: Base-Base interactions energy: -708.520 where: short stacking energy: -341.619 Base-Backbone interact. energy: -1.594 local terms energy: -363.321482 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -79.528 flat angles C4'-P-C4' energy: -90.395 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -92.866 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1078.640312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.640312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.040312 (E_RNA) where: Base-Base interactions energy: -601.692 where: short stacking energy: -275.160 Base-Backbone interact. energy: -1.291 local terms energy: -310.057259 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1038.434221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.434221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.634221 (E_RNA) where: Base-Base interactions energy: -571.872 where: short stacking energy: -271.186 Base-Backbone interact. energy: -1.231 local terms energy: -301.531447 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -998.643345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.643345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.443345 (E_RNA) where: Base-Base interactions energy: -526.651 where: short stacking energy: -242.308 Base-Backbone interact. energy: -2.110 local terms energy: -318.682128 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -75.308 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1675.415339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.415339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.815339 (E_RNA) where: Base-Base interactions energy: -999.423 where: short stacking energy: -465.490 Base-Backbone interact. energy: 0.344 local terms energy: -474.736604 where: bonds (distance) C4'-P energy: -81.573 bonds (distance) P-C4' energy: -91.085 flat angles C4'-P-C4' energy: -101.811 flat angles P-C4'-P energy: -63.843 tors. eta vs tors. theta energy: -136.425 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1611.225910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.225910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.025910 (E_RNA) where: Base-Base interactions energy: -950.301 where: short stacking energy: -445.812 Base-Backbone interact. energy: -0.776 local terms energy: -463.949054 where: bonds (distance) C4'-P energy: -82.537 bonds (distance) P-C4' energy: -87.710 flat angles C4'-P-C4' energy: -97.369 flat angles P-C4'-P energy: -66.791 tors. eta vs tors. theta energy: -129.542 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1623.679516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.679516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.879516 (E_RNA) where: Base-Base interactions energy: -987.283 where: short stacking energy: -443.978 Base-Backbone interact. energy: 2.644 local terms energy: -466.240444 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -93.004 flat angles C4'-P-C4' energy: -102.156 flat angles P-C4'-P energy: -64.375 tors. eta vs tors. theta energy: -134.185 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1507.375209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.375209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.975209 (E_RNA) where: Base-Base interactions energy: -900.781 where: short stacking energy: -425.854 Base-Backbone interact. energy: -0.398 local terms energy: -429.795637 where: bonds (distance) C4'-P energy: -70.110 bonds (distance) P-C4' energy: -82.843 flat angles C4'-P-C4' energy: -97.279 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -122.482 Dist. restrs. and SS energy: -176.400 (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: 182 Temperature: 1.100000 Total energy: -1449.378856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.378856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.778856 (E_RNA) where: Base-Base interactions energy: -847.514 where: short stacking energy: -401.051 Base-Backbone interact. energy: 1.645 local terms energy: -410.909644 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -94.625 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -118.790 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1358.948841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.948841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.948841 (E_RNA) where: Base-Base interactions energy: -835.357 where: short stacking energy: -372.548 Base-Backbone interact. energy: -2.307 local terms energy: -368.285420 where: bonds (distance) C4'-P energy: -72.236 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -81.722 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -106.548 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1258.527932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.527932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.727932 (E_RNA) where: Base-Base interactions energy: -734.970 where: short stacking energy: -339.168 Base-Backbone interact. energy: -1.601 local terms energy: -367.156394 where: bonds (distance) C4'-P energy: -71.644 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -82.185 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -97.454 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1115.581707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.581707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.581707 (E_RNA) where: Base-Base interactions energy: -609.369 where: short stacking energy: -289.202 Base-Backbone interact. energy: -1.369 local terms energy: -342.843420 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -85.751 flat angles C4'-P-C4' energy: -76.085 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1075.957161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.957161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.357161 (E_RNA) where: Base-Base interactions energy: -583.346 where: short stacking energy: -272.467 Base-Backbone interact. energy: -1.164 local terms energy: -325.846840 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -76.742 flat angles C4'-P-C4' energy: -81.178 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -982.872563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.872563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.472563 (E_RNA) where: Base-Base interactions energy: -533.560 where: short stacking energy: -230.432 Base-Backbone interact. energy: 1.674 local terms energy: -292.586322 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -64.927 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1667.739459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.739459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.939459 (E_RNA) where: Base-Base interactions energy: -977.596 where: short stacking energy: -466.161 Base-Backbone interact. energy: -0.920 local terms energy: -489.423446 where: bonds (distance) C4'-P energy: -91.694 bonds (distance) P-C4' energy: -96.096 flat angles C4'-P-C4' energy: -94.323 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -146.668 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1600.039682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.039682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.039682 (E_RNA) where: Base-Base interactions energy: -982.369 where: short stacking energy: -433.843 Base-Backbone interact. energy: -0.252 local terms energy: -446.418064 where: bonds (distance) C4'-P energy: -82.248 bonds (distance) P-C4' energy: -76.762 flat angles C4'-P-C4' energy: -95.937 flat angles P-C4'-P energy: -64.821 tors. eta vs tors. theta energy: -126.650 Dist. restrs. and SS energy: -171.000 (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: 183 Temperature: 1.000000 Total energy: -1583.041338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.041338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.441338 (E_RNA) where: Base-Base interactions energy: -963.049 where: short stacking energy: -447.132 Base-Backbone interact. energy: -2.070 local terms energy: -434.322633 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -74.969 flat angles C4'-P-C4' energy: -96.192 flat angles P-C4'-P energy: -62.955 tors. eta vs tors. theta energy: -133.375 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1487.510991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.510991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.710991 (E_RNA) where: Base-Base interactions energy: -862.947 where: short stacking energy: -404.628 Base-Backbone interact. energy: -2.163 local terms energy: -422.601292 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -78.428 flat angles C4'-P-C4' energy: -85.242 flat angles P-C4'-P energy: -64.738 tors. eta vs tors. theta energy: -122.123 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1459.353420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.353420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.153420 (E_RNA) where: Base-Base interactions energy: -853.586 where: short stacking energy: -382.185 Base-Backbone interact. energy: -1.879 local terms energy: -425.688717 where: bonds (distance) C4'-P energy: -79.228 bonds (distance) P-C4' energy: -85.683 flat angles C4'-P-C4' energy: -90.000 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -123.160 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1336.900506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.900506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.900506 (E_RNA) where: Base-Base interactions energy: -801.593 where: short stacking energy: -367.208 Base-Backbone interact. energy: -0.411 local terms energy: -372.896623 where: bonds (distance) C4'-P energy: -81.604 bonds (distance) P-C4' energy: -69.093 flat angles C4'-P-C4' energy: -80.262 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -102.639 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1254.256818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.256818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.056818 (E_RNA) where: Base-Base interactions energy: -699.459 where: short stacking energy: -329.661 Base-Backbone interact. energy: -1.108 local terms energy: -393.489118 where: bonds (distance) C4'-P energy: -78.102 bonds (distance) P-C4' energy: -83.200 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -88.498 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1124.861397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.861397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.261397 (E_RNA) where: Base-Base interactions energy: -627.736 where: short stacking energy: -308.258 Base-Backbone interact. energy: 3.038 local terms energy: -343.563319 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -80.275 flat angles C4'-P-C4' energy: -71.818 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -92.352 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1069.919346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.919346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.519346 (E_RNA) where: Base-Base interactions energy: -579.746 where: short stacking energy: -283.543 Base-Backbone interact. energy: 2.550 local terms energy: -334.323783 where: bonds (distance) C4'-P energy: -66.065 bonds (distance) P-C4' energy: -83.952 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1001.873972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.873972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.873972 (E_RNA) where: Base-Base interactions energy: -545.956 where: short stacking energy: -235.642 Base-Backbone interact. energy: -1.800 local terms energy: -292.117205 where: bonds (distance) C4'-P energy: -64.670 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -83.042 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1658.579679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.579679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.179679 (E_RNA) where: Base-Base interactions energy: -977.608 where: short stacking energy: -464.315 Base-Backbone interact. energy: -1.443 local terms energy: -485.128220 where: bonds (distance) C4'-P energy: -85.662 bonds (distance) P-C4' energy: -85.040 flat angles C4'-P-C4' energy: -106.958 flat angles P-C4'-P energy: -69.647 tors. eta vs tors. theta energy: -137.821 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1618.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.973166 (E_RNA) where: Base-Base interactions energy: -989.630 where: short stacking energy: -441.224 Base-Backbone interact. energy: 0.651 local terms energy: -459.994785 where: bonds (distance) C4'-P energy: -85.601 bonds (distance) P-C4' energy: -86.567 flat angles C4'-P-C4' energy: -94.835 flat angles P-C4'-P energy: -66.590 tors. eta vs tors. theta energy: -126.402 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1549.443258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.443258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.643258 (E_RNA) where: Base-Base interactions energy: -914.507 where: short stacking energy: -417.081 Base-Backbone interact. energy: -0.605 local terms energy: -443.531137 where: bonds (distance) C4'-P energy: -78.364 bonds (distance) P-C4' energy: -81.017 flat angles C4'-P-C4' energy: -95.663 flat angles P-C4'-P energy: -67.959 tors. eta vs tors. theta energy: -120.528 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1504.895192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.895192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.295192 (E_RNA) where: Base-Base interactions energy: -868.547 where: short stacking energy: -392.584 Base-Backbone interact. energy: 0.468 local terms energy: -435.215692 where: bonds (distance) C4'-P energy: -79.118 bonds (distance) P-C4' energy: -82.332 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -67.664 tors. eta vs tors. theta energy: -116.232 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1414.152837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.152837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.152837 (E_RNA) where: Base-Base interactions energy: -825.721 where: short stacking energy: -372.207 Base-Backbone interact. energy: -0.706 local terms energy: -407.725244 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -82.223 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -109.726 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1319.145298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.145298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.145298 (E_RNA) where: Base-Base interactions energy: -778.821 where: short stacking energy: -337.755 Base-Backbone interact. energy: 0.258 local terms energy: -378.581846 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -85.410 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -100.187 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1256.017366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.017366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.817366 (E_RNA) where: Base-Base interactions energy: -747.720 where: short stacking energy: -347.200 Base-Backbone interact. energy: -1.523 local terms energy: -346.574403 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -100.655 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1124.827911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.827911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.027911 (E_RNA) where: Base-Base interactions energy: -611.940 where: short stacking energy: -309.360 Base-Backbone interact. energy: -0.751 local terms energy: -348.336432 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1035.351516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.351516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.551516 (E_RNA) where: Base-Base interactions energy: -571.506 where: short stacking energy: -256.647 Base-Backbone interact. energy: 2.877 local terms energy: -302.921861 where: bonds (distance) C4'-P energy: -72.332 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1016.589843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.589843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.589843 (E_RNA) where: Base-Base interactions energy: -538.465 where: short stacking energy: -250.452 Base-Backbone interact. energy: 0.766 local terms energy: -334.890123 where: bonds (distance) C4'-P energy: -68.793 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1652.817149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.817149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.217149 (E_RNA) where: Base-Base interactions energy: -967.841 where: short stacking energy: -458.605 Base-Backbone interact. energy: -1.226 local terms energy: -482.150389 where: bonds (distance) C4'-P energy: -86.394 bonds (distance) P-C4' energy: -92.090 flat angles C4'-P-C4' energy: -99.398 flat angles P-C4'-P energy: -63.240 tors. eta vs tors. theta energy: -141.028 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1598.818015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.818015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.418015 (E_RNA) where: Base-Base interactions energy: -977.006 where: short stacking energy: -432.392 Base-Backbone interact. energy: -0.371 local terms energy: -445.040735 where: bonds (distance) C4'-P energy: -77.190 bonds (distance) P-C4' energy: -81.732 flat angles C4'-P-C4' energy: -99.777 flat angles P-C4'-P energy: -58.123 tors. eta vs tors. theta energy: -128.219 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1556.238930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.238930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.638930 (E_RNA) where: Base-Base interactions energy: -923.458 where: short stacking energy: -420.949 Base-Backbone interact. energy: -1.415 local terms energy: -438.766402 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -92.165 flat angles C4'-P-C4' energy: -91.087 flat angles P-C4'-P energy: -64.211 tors. eta vs tors. theta energy: -122.877 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1520.330061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.330061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.530061 (E_RNA) where: Base-Base interactions energy: -887.705 where: short stacking energy: -418.337 Base-Backbone interact. energy: 2.275 local terms energy: -435.099832 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -84.941 flat angles C4'-P-C4' energy: -96.983 flat angles P-C4'-P energy: -65.009 tors. eta vs tors. theta energy: -121.276 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1435.901531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.901531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.501531 (E_RNA) where: Base-Base interactions energy: -842.693 where: short stacking energy: -366.297 Base-Backbone interact. energy: -0.340 local terms energy: -407.468426 where: bonds (distance) C4'-P energy: -84.253 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -89.093 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -106.294 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1338.598324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.598324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.998324 (E_RNA) where: Base-Base interactions energy: -796.790 where: short stacking energy: -358.168 Base-Backbone interact. energy: -1.767 local terms energy: -383.441209 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -87.312 flat angles P-C4'-P energy: -63.809 tors. eta vs tors. theta energy: -88.174 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1202.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.489067 (E_RNA) where: Base-Base interactions energy: -674.191 where: short stacking energy: -326.837 Base-Backbone interact. energy: -1.111 local terms energy: -367.186391 where: bonds (distance) C4'-P energy: -78.844 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -72.159 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -94.595 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1043.878941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.878941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.878941 (E_RNA) where: Base-Base interactions energy: -559.586 where: short stacking energy: -246.294 Base-Backbone interact. energy: -1.134 local terms energy: -321.158911 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -79.125 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1075.468255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.468255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.668255 (E_RNA) where: Base-Base interactions energy: -614.356 where: short stacking energy: -293.258 Base-Backbone interact. energy: -2.454 local terms energy: -294.857514 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -989.867720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.867720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.467720 (E_RNA) where: Base-Base interactions energy: -518.686 where: short stacking energy: -224.218 Base-Backbone interact. energy: -0.096 local terms energy: -321.685227 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -80.020 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1655.259846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.259846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.659846 (E_RNA) where: Base-Base interactions energy: -963.646 where: short stacking energy: -449.088 Base-Backbone interact. energy: 0.301 local terms energy: -490.315001 where: bonds (distance) C4'-P energy: -84.127 bonds (distance) P-C4' energy: -95.503 flat angles C4'-P-C4' energy: -110.307 flat angles P-C4'-P energy: -61.698 tors. eta vs tors. theta energy: -138.679 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1616.961458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.961458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.761458 (E_RNA) where: Base-Base interactions energy: -970.475 where: short stacking energy: -434.406 Base-Backbone interact. energy: -2.102 local terms energy: -466.184405 where: bonds (distance) C4'-P energy: -86.379 bonds (distance) P-C4' energy: -87.593 flat angles C4'-P-C4' energy: -96.824 flat angles P-C4'-P energy: -66.138 tors. eta vs tors. theta energy: -129.250 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1574.580942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.580942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.180942 (E_RNA) where: Base-Base interactions energy: -951.397 where: short stacking energy: -445.176 Base-Backbone interact. energy: -1.686 local terms energy: -427.098203 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -83.333 flat angles C4'-P-C4' energy: -92.169 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -135.553 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1551.231879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.231879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.031879 (E_RNA) where: Base-Base interactions energy: -924.658 where: short stacking energy: -415.640 Base-Backbone interact. energy: -2.259 local terms energy: -437.114117 where: bonds (distance) C4'-P energy: -77.471 bonds (distance) P-C4' energy: -82.508 flat angles C4'-P-C4' energy: -98.563 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -126.480 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1436.231996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.231996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.431996 (E_RNA) where: Base-Base interactions energy: -826.901 where: short stacking energy: -388.219 Base-Backbone interact. energy: -1.756 local terms energy: -416.775286 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -74.738 flat angles C4'-P-C4' energy: -91.685 flat angles P-C4'-P energy: -57.883 tors. eta vs tors. theta energy: -114.985 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1307.661873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.661873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.861873 (E_RNA) where: Base-Base interactions energy: -774.660 where: short stacking energy: -357.153 Base-Backbone interact. energy: 0.179 local terms energy: -369.381165 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -87.301 flat angles P-C4'-P energy: -61.368 tors. eta vs tors. theta energy: -94.134 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1223.612637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.612637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.212637 (E_RNA) where: Base-Base interactions energy: -683.481 where: short stacking energy: -326.688 Base-Backbone interact. energy: -0.820 local terms energy: -380.911036 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -78.616 flat angles C4'-P-C4' energy: -92.152 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -93.026 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1121.728269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.728269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.928269 (E_RNA) where: Base-Base interactions energy: -627.631 where: short stacking energy: -317.882 Base-Backbone interact. energy: -1.440 local terms energy: -337.857237 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -86.073 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -84.227 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1074.448301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.448301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.048301 (E_RNA) where: Base-Base interactions energy: -572.136 where: short stacking energy: -270.198 Base-Backbone interact. energy: -1.431 local terms energy: -342.482173 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -85.955 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1027.481643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.481643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.681643 (E_RNA) where: Base-Base interactions energy: -548.276 where: short stacking energy: -244.561 Base-Backbone interact. energy: 0.009 local terms energy: -315.415160 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -74.470 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1642.746005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.746005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.946005 (E_RNA) where: Base-Base interactions energy: -967.270 where: short stacking energy: -439.378 Base-Backbone interact. energy: 2.073 local terms energy: -477.749273 where: bonds (distance) C4'-P energy: -81.461 bonds (distance) P-C4' energy: -85.035 flat angles C4'-P-C4' energy: -99.477 flat angles P-C4'-P energy: -74.891 tors. eta vs tors. theta energy: -136.886 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1602.405754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.405754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.005754 (E_RNA) where: Base-Base interactions energy: -975.212 where: short stacking energy: -457.357 Base-Backbone interact. energy: -1.528 local terms energy: -449.266316 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -76.761 flat angles C4'-P-C4' energy: -106.730 flat angles P-C4'-P energy: -71.239 tors. eta vs tors. theta energy: -125.416 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1573.709069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.709069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.709069 (E_RNA) where: Base-Base interactions energy: -910.143 where: short stacking energy: -421.876 Base-Backbone interact. energy: -1.362 local terms energy: -464.203214 where: bonds (distance) C4'-P energy: -92.450 bonds (distance) P-C4' energy: -85.229 flat angles C4'-P-C4' energy: -98.935 flat angles P-C4'-P energy: -64.597 tors. eta vs tors. theta energy: -122.992 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1549.708796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.708796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.708796 (E_RNA) where: Base-Base interactions energy: -936.253 where: short stacking energy: -419.255 Base-Backbone interact. energy: -1.693 local terms energy: -422.763122 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -84.279 flat angles C4'-P-C4' energy: -100.067 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -122.222 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1438.871006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.871006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.871006 (E_RNA) where: Base-Base interactions energy: -841.610 where: short stacking energy: -382.286 Base-Backbone interact. energy: -0.437 local terms energy: -416.824289 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -82.211 flat angles C4'-P-C4' energy: -86.054 flat angles P-C4'-P energy: -58.314 tors. eta vs tors. theta energy: -116.808 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1291.332089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.332089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.732089 (E_RNA) where: Base-Base interactions energy: -747.813 where: short stacking energy: -341.786 Base-Backbone interact. energy: 0.778 local terms energy: -378.697301 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -79.921 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -93.015 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1240.509870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.509870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.309870 (E_RNA) where: Base-Base interactions energy: -719.467 where: short stacking energy: -323.123 Base-Backbone interact. energy: -0.729 local terms energy: -369.113539 where: bonds (distance) C4'-P energy: -80.751 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1075.220024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.220024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.620024 (E_RNA) where: Base-Base interactions energy: -579.016 where: short stacking energy: -282.758 Base-Backbone interact. energy: 0.493 local terms energy: -331.096567 where: bonds (distance) C4'-P energy: -75.930 bonds (distance) P-C4' energy: -68.706 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1075.118914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.118914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.118914 (E_RNA) where: Base-Base interactions energy: -577.952 where: short stacking energy: -283.506 Base-Backbone interact. energy: 0.738 local terms energy: -335.905173 where: bonds (distance) C4'-P energy: -81.297 bonds (distance) P-C4' energy: -78.842 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -72.236 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -946.074917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.074917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.474917 (E_RNA) where: Base-Base interactions energy: -507.333 where: short stacking energy: -227.498 Base-Backbone interact. energy: -1.587 local terms energy: -280.554473 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1632.298084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.298084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.898084 (E_RNA) where: Base-Base interactions energy: -990.893 where: short stacking energy: -465.073 Base-Backbone interact. energy: -1.630 local terms energy: -445.375576 where: bonds (distance) C4'-P energy: -78.250 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -101.446 flat angles P-C4'-P energy: -58.798 tors. eta vs tors. theta energy: -131.860 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1617.151154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.151154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.951154 (E_RNA) where: Base-Base interactions energy: -965.732 where: short stacking energy: -433.306 Base-Backbone interact. energy: 2.475 local terms energy: -475.694460 where: bonds (distance) C4'-P energy: -84.462 bonds (distance) P-C4' energy: -89.845 flat angles C4'-P-C4' energy: -98.474 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -131.093 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1570.536750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.536750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.536750 (E_RNA) where: Base-Base interactions energy: -935.906 where: short stacking energy: -419.628 Base-Backbone interact. energy: -1.065 local terms energy: -435.565603 where: bonds (distance) C4'-P energy: -77.968 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -96.397 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -125.856 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1546.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.815394 (E_RNA) where: Base-Base interactions energy: -919.850 where: short stacking energy: -426.815 Base-Backbone interact. energy: -2.280 local terms energy: -426.685019 where: bonds (distance) C4'-P energy: -76.328 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -95.964 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -130.982 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1426.679288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.679288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.479288 (E_RNA) where: Base-Base interactions energy: -857.911 where: short stacking energy: -377.304 Base-Backbone interact. energy: -0.951 local terms energy: -389.616881 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -80.596 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -105.087 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1308.528974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.528974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.728974 (E_RNA) where: Base-Base interactions energy: -764.381 where: short stacking energy: -337.493 Base-Backbone interact. energy: -1.393 local terms energy: -378.955186 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -76.918 flat angles C4'-P-C4' energy: -83.013 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -102.857 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1196.322094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.322094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.722094 (E_RNA) where: Base-Base interactions energy: -679.363 where: short stacking energy: -318.311 Base-Backbone interact. energy: 0.883 local terms energy: -352.241423 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -80.213 flat angles C4'-P-C4' energy: -77.390 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -89.495 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1081.372148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.372148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.772148 (E_RNA) where: Base-Base interactions energy: -578.612 where: short stacking energy: -268.828 Base-Backbone interact. energy: -0.490 local terms energy: -345.670365 where: bonds (distance) C4'-P energy: -83.185 bonds (distance) P-C4' energy: -72.201 flat angles C4'-P-C4' energy: -74.944 flat angles P-C4'-P energy: -52.388 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1033.927411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.927411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.527411 (E_RNA) where: Base-Base interactions energy: -536.746 where: short stacking energy: -253.649 Base-Backbone interact. energy: -3.254 local terms energy: -335.528135 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -83.460 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -964.009465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.009465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.809465 (E_RNA) where: Base-Base interactions energy: -520.197 where: short stacking energy: -239.206 Base-Backbone interact. energy: 5.002 local terms energy: -288.614840 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -83.696 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1646.489473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.489473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.489473 (E_RNA) where: Base-Base interactions energy: -991.211 where: short stacking energy: -466.571 Base-Backbone interact. energy: -1.963 local terms energy: -455.315242 where: bonds (distance) C4'-P energy: -84.437 bonds (distance) P-C4' energy: -79.752 flat angles C4'-P-C4' energy: -93.700 flat angles P-C4'-P energy: -66.571 tors. eta vs tors. theta energy: -130.856 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1603.886981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.886981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.486981 (E_RNA) where: Base-Base interactions energy: -967.038 where: short stacking energy: -437.251 Base-Backbone interact. energy: -1.665 local terms energy: -458.783582 where: bonds (distance) C4'-P energy: -84.944 bonds (distance) P-C4' energy: -83.872 flat angles C4'-P-C4' energy: -99.767 flat angles P-C4'-P energy: -64.231 tors. eta vs tors. theta energy: -125.970 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1557.043974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.043974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.643974 (E_RNA) where: Base-Base interactions energy: -927.488 where: short stacking energy: -407.848 Base-Backbone interact. energy: -0.518 local terms energy: -434.637624 where: bonds (distance) C4'-P energy: -90.304 bonds (distance) P-C4' energy: -77.327 flat angles C4'-P-C4' energy: -94.420 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -128.468 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1523.681971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.681971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.281971 (E_RNA) where: Base-Base interactions energy: -913.032 where: short stacking energy: -411.480 Base-Backbone interact. energy: -0.237 local terms energy: -416.012478 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -78.095 flat angles C4'-P-C4' energy: -87.790 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -123.892 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1429.458689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.458689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.658689 (E_RNA) where: Base-Base interactions energy: -838.632 where: short stacking energy: -369.499 Base-Backbone interact. energy: -0.520 local terms energy: -417.506973 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -84.307 flat angles C4'-P-C4' energy: -96.314 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -107.416 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1359.003932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.003932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.203932 (E_RNA) where: Base-Base interactions energy: -798.487 where: short stacking energy: -350.733 Base-Backbone interact. energy: 0.683 local terms energy: -397.399828 where: bonds (distance) C4'-P energy: -83.715 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -87.777 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -104.838 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1212.780928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.780928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.580928 (E_RNA) where: Base-Base interactions energy: -682.292 where: short stacking energy: -302.891 Base-Backbone interact. energy: -1.950 local terms energy: -368.338249 where: bonds (distance) C4'-P energy: -71.713 bonds (distance) P-C4' energy: -79.932 flat angles C4'-P-C4' energy: -81.654 flat angles P-C4'-P energy: -55.146 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1066.618641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.618641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.818641 (E_RNA) where: Base-Base interactions energy: -570.313 where: short stacking energy: -266.053 Base-Backbone interact. energy: -0.082 local terms energy: -332.424296 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -81.781 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1014.853210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.853210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.053210 (E_RNA) where: Base-Base interactions energy: -547.090 where: short stacking energy: -255.895 Base-Backbone interact. energy: -2.070 local terms energy: -301.893332 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -85.881 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -974.615722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.215722 (E_RNA) where: Base-Base interactions energy: -499.170 where: short stacking energy: -214.230 Base-Backbone interact. energy: -1.209 local terms energy: -315.837445 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -70.782 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1641.794105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.794105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.594105 (E_RNA) where: Base-Base interactions energy: -962.011 where: short stacking energy: -450.904 Base-Backbone interact. energy: -0.829 local terms energy: -482.753901 where: bonds (distance) C4'-P energy: -92.125 bonds (distance) P-C4' energy: -82.597 flat angles C4'-P-C4' energy: -102.045 flat angles P-C4'-P energy: -72.525 tors. eta vs tors. theta energy: -133.462 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1601.292366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.292366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.892366 (E_RNA) where: Base-Base interactions energy: -976.424 where: short stacking energy: -441.236 Base-Backbone interact. energy: -0.988 local terms energy: -447.479955 where: bonds (distance) C4'-P energy: -82.575 bonds (distance) P-C4' energy: -83.127 flat angles C4'-P-C4' energy: -94.074 flat angles P-C4'-P energy: -61.304 tors. eta vs tors. theta energy: -126.401 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1559.556271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.556271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.356271 (E_RNA) where: Base-Base interactions energy: -922.438 where: short stacking energy: -402.675 Base-Backbone interact. energy: -0.779 local terms energy: -440.139103 where: bonds (distance) C4'-P energy: -92.605 bonds (distance) P-C4' energy: -84.845 flat angles C4'-P-C4' energy: -92.012 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -116.452 Dist. restrs. and SS energy: -196.200 (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: 190 Temperature: 1.050000 Total energy: -1518.745970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.745970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.145970 (E_RNA) where: Base-Base interactions energy: -863.782 where: short stacking energy: -420.172 Base-Backbone interact. energy: -1.565 local terms energy: -460.798912 where: bonds (distance) C4'-P energy: -89.122 bonds (distance) P-C4' energy: -86.871 flat angles C4'-P-C4' energy: -100.480 flat angles P-C4'-P energy: -61.860 tors. eta vs tors. theta energy: -122.466 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1467.995108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.995108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.195108 (E_RNA) where: Base-Base interactions energy: -872.967 where: short stacking energy: -375.875 Base-Backbone interact. energy: -0.638 local terms energy: -412.590376 where: bonds (distance) C4'-P energy: -71.115 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -73.143 tors. eta vs tors. theta energy: -113.469 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1444.219874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.219874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.819874 (E_RNA) where: Base-Base interactions energy: -876.601 where: short stacking energy: -414.399 Base-Backbone interact. energy: -1.589 local terms energy: -407.630601 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -123.875 Dist. restrs. and SS energy: -158.400 (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: 190 Temperature: 1.200000 Total energy: -1228.128776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.128776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.128776 (E_RNA) where: Base-Base interactions energy: -695.726 where: short stacking energy: -319.784 Base-Backbone interact. energy: -0.918 local terms energy: -369.485029 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -89.993 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1090.013680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.013680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.813680 (E_RNA) where: Base-Base interactions energy: -579.749 where: short stacking energy: -284.719 Base-Backbone interact. energy: 0.140 local terms energy: -350.204721 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -81.052 flat angles P-C4'-P energy: -60.585 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1096.865907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.865907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.265907 (E_RNA) where: Base-Base interactions energy: -615.320 where: short stacking energy: -278.765 Base-Backbone interact. energy: -0.939 local terms energy: -324.007303 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -83.249 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -928.561526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.561526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.161526 (E_RNA) where: Base-Base interactions energy: -491.409 where: short stacking energy: -219.203 Base-Backbone interact. energy: 0.301 local terms energy: -288.053638 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -71.590 flat angles C4'-P-C4' energy: -73.281 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1666.795362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.795362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.395362 (E_RNA) where: Base-Base interactions energy: -975.110 where: short stacking energy: -472.245 Base-Backbone interact. energy: -1.511 local terms energy: -495.775016 where: bonds (distance) C4'-P energy: -91.862 bonds (distance) P-C4' energy: -96.621 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -71.635 tors. eta vs tors. theta energy: -145.096 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1567.407652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.407652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.807652 (E_RNA) where: Base-Base interactions energy: -933.912 where: short stacking energy: -416.264 Base-Backbone interact. energy: 2.321 local terms energy: -461.216803 where: bonds (distance) C4'-P energy: -92.121 bonds (distance) P-C4' energy: -87.842 flat angles C4'-P-C4' energy: -100.408 flat angles P-C4'-P energy: -65.683 tors. eta vs tors. theta energy: -115.163 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1550.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.591725 (E_RNA) where: Base-Base interactions energy: -928.532 where: short stacking energy: -436.334 Base-Backbone interact. energy: -1.653 local terms energy: -424.406429 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -85.749 flat angles C4'-P-C4' energy: -91.133 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -128.216 Dist. restrs. and SS energy: -196.200 (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: 191 Temperature: 1.050000 Total energy: -1488.952050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.952050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.352050 (E_RNA) where: Base-Base interactions energy: -872.876 where: short stacking energy: -395.654 Base-Backbone interact. energy: -0.920 local terms energy: -422.556102 where: bonds (distance) C4'-P energy: -78.461 bonds (distance) P-C4' energy: -87.012 flat angles C4'-P-C4' energy: -84.010 flat angles P-C4'-P energy: -57.185 tors. eta vs tors. theta energy: -115.888 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1467.876314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.876314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.676314 (E_RNA) where: Base-Base interactions energy: -867.145 where: short stacking energy: -394.410 Base-Backbone interact. energy: -1.346 local terms energy: -412.185720 where: bonds (distance) C4'-P energy: -74.886 bonds (distance) P-C4' energy: -87.955 flat angles C4'-P-C4' energy: -79.843 flat angles P-C4'-P energy: -60.118 tors. eta vs tors. theta energy: -109.383 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1376.260582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.260582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.860582 (E_RNA) where: Base-Base interactions energy: -809.949 where: short stacking energy: -371.768 Base-Backbone interact. energy: -0.159 local terms energy: -398.752365 where: bonds (distance) C4'-P energy: -79.242 bonds (distance) P-C4' energy: -74.771 flat angles C4'-P-C4' energy: -90.686 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -110.084 Dist. restrs. and SS energy: -167.400 (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: 191 Temperature: 1.200000 Total energy: -1228.568796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.568796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.368796 (E_RNA) where: Base-Base interactions energy: -699.107 where: short stacking energy: -319.074 Base-Backbone interact. energy: 1.317 local terms energy: -370.579101 where: bonds (distance) C4'-P energy: -70.005 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -90.359 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1072.156691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.156691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.956691 (E_RNA) where: Base-Base interactions energy: -593.704 where: short stacking energy: -282.035 Base-Backbone interact. energy: 0.126 local terms energy: -318.378518 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -63.670 flat angles C4'-P-C4' energy: -92.143 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1044.007380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.007380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.407380 (E_RNA) where: Base-Base interactions energy: -563.712 where: short stacking energy: -264.527 Base-Backbone interact. energy: -1.205 local terms energy: -322.489934 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -956.923054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.923054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.323054 (E_RNA) where: Base-Base interactions energy: -504.185 where: short stacking energy: -246.604 Base-Backbone interact. energy: -1.554 local terms energy: -294.584440 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -71.575 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1648.368943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.368943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.568943 (E_RNA) where: Base-Base interactions energy: -951.940 where: short stacking energy: -438.590 Base-Backbone interact. energy: -0.037 local terms energy: -496.591564 where: bonds (distance) C4'-P energy: -82.536 bonds (distance) P-C4' energy: -97.250 flat angles C4'-P-C4' energy: -102.168 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -139.449 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1598.845144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.845144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.445144 (E_RNA) where: Base-Base interactions energy: -974.059 where: short stacking energy: -450.981 Base-Backbone interact. energy: -0.487 local terms energy: -447.898722 where: bonds (distance) C4'-P energy: -70.461 bonds (distance) P-C4' energy: -87.562 flat angles C4'-P-C4' energy: -89.735 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -134.611 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1552.637542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.637542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.437542 (E_RNA) where: Base-Base interactions energy: -911.476 where: short stacking energy: -414.656 Base-Backbone interact. energy: 0.284 local terms energy: -445.245146 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -94.009 flat angles P-C4'-P energy: -60.836 tors. eta vs tors. theta energy: -125.094 Dist. restrs. and SS energy: -196.200 (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: 192 Temperature: 1.050000 Total energy: -1517.729504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.729504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.129504 (E_RNA) where: Base-Base interactions energy: -869.939 where: short stacking energy: -410.646 Base-Backbone interact. energy: -0.915 local terms energy: -454.275323 where: bonds (distance) C4'-P energy: -76.332 bonds (distance) P-C4' energy: -89.851 flat angles C4'-P-C4' energy: -98.068 flat angles P-C4'-P energy: -64.842 tors. eta vs tors. theta energy: -125.182 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1466.713837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.713837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.113837 (E_RNA) where: Base-Base interactions energy: -863.167 where: short stacking energy: -365.118 Base-Backbone interact. energy: -1.189 local terms energy: -418.757503 where: bonds (distance) C4'-P energy: -76.662 bonds (distance) P-C4' energy: -90.168 flat angles C4'-P-C4' energy: -87.898 flat angles P-C4'-P energy: -63.732 tors. eta vs tors. theta energy: -100.298 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1399.365610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.365610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.765610 (E_RNA) where: Base-Base interactions energy: -829.213 where: short stacking energy: -369.801 Base-Backbone interact. energy: -1.623 local terms energy: -402.929882 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -90.652 flat angles C4'-P-C4' energy: -94.391 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -102.185 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1260.100538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.100538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.300538 (E_RNA) where: Base-Base interactions energy: -706.182 where: short stacking energy: -349.352 Base-Backbone interact. energy: -0.819 local terms energy: -389.299229 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -95.259 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: -163.800 (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: 192 Temperature: 1.250000 Total energy: -1022.592287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.592287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.792287 (E_RNA) where: Base-Base interactions energy: -538.435 where: short stacking energy: -254.136 Base-Backbone interact. energy: 0.068 local terms energy: -320.425349 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -72.313 flat angles C4'-P-C4' energy: -87.859 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1061.143816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.143816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.543816 (E_RNA) where: Base-Base interactions energy: -584.411 where: short stacking energy: -286.210 Base-Backbone interact. energy: -0.943 local terms energy: -319.189421 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -950.138227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.138227 (E_RNA) where: Base-Base interactions energy: -501.369 where: short stacking energy: -236.635 Base-Backbone interact. energy: -1.063 local terms energy: -285.706343 where: bonds (distance) C4'-P energy: -63.349 bonds (distance) P-C4' energy: -64.877 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1666.103676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.103676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.303676 (E_RNA) where: Base-Base interactions energy: -965.682 where: short stacking energy: -466.256 Base-Backbone interact. energy: -0.834 local terms energy: -499.787989 where: bonds (distance) C4'-P energy: -85.812 bonds (distance) P-C4' energy: -94.325 flat angles C4'-P-C4' energy: -109.125 flat angles P-C4'-P energy: -66.627 tors. eta vs tors. theta energy: -143.900 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1596.552773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.552773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.352773 (E_RNA) where: Base-Base interactions energy: -951.882 where: short stacking energy: -436.764 Base-Backbone interact. energy: -1.071 local terms energy: -447.399116 where: bonds (distance) C4'-P energy: -87.878 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -89.402 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -126.315 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1596.203334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.203334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.603334 (E_RNA) where: Base-Base interactions energy: -960.338 where: short stacking energy: -434.349 Base-Backbone interact. energy: -1.308 local terms energy: -459.957432 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -78.124 flat angles C4'-P-C4' energy: -97.138 flat angles P-C4'-P energy: -75.411 tors. eta vs tors. theta energy: -137.606 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1491.722348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.722348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.522348 (E_RNA) where: Base-Base interactions energy: -855.700 where: short stacking energy: -405.120 Base-Backbone interact. energy: -2.478 local terms energy: -437.344533 where: bonds (distance) C4'-P energy: -72.533 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -90.370 flat angles P-C4'-P energy: -67.854 tors. eta vs tors. theta energy: -132.329 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1474.427274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.427274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.027274 (E_RNA) where: Base-Base interactions energy: -906.522 where: short stacking energy: -381.391 Base-Backbone interact. energy: 0.419 local terms energy: -391.923748 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -71.068 flat angles C4'-P-C4' energy: -88.117 flat angles P-C4'-P energy: -65.708 tors. eta vs tors. theta energy: -110.072 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1376.508284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.508284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.708284 (E_RNA) where: Base-Base interactions energy: -814.687 where: short stacking energy: -362.515 Base-Backbone interact. energy: -1.061 local terms energy: -396.960012 where: bonds (distance) C4'-P energy: -70.084 bonds (distance) P-C4' energy: -75.773 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -67.028 tors. eta vs tors. theta energy: -110.078 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1210.541528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.541528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.741528 (E_RNA) where: Base-Base interactions energy: -693.583 where: short stacking energy: -326.435 Base-Backbone interact. energy: 0.569 local terms energy: -353.728014 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -73.287 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1105.792030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.792030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.792030 (E_RNA) where: Base-Base interactions energy: -595.627 where: short stacking energy: -267.220 Base-Backbone interact. energy: 0.604 local terms energy: -348.769022 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -79.346 flat angles C4'-P-C4' energy: -80.853 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -995.191037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.791037 (E_RNA) where: Base-Base interactions energy: -529.136 where: short stacking energy: -231.035 Base-Backbone interact. energy: 1.077 local terms energy: -308.732016 where: bonds (distance) C4'-P energy: -75.512 bonds (distance) P-C4' energy: -83.111 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -958.183857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.183857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.183857 (E_RNA) where: Base-Base interactions energy: -522.069 where: short stacking energy: -234.614 Base-Backbone interact. energy: -0.737 local terms energy: -291.377800 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -77.754 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1652.928273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.928273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.328273 (E_RNA) where: Base-Base interactions energy: -964.419 where: short stacking energy: -475.508 Base-Backbone interact. energy: -0.538 local terms energy: -486.370791 where: bonds (distance) C4'-P energy: -88.789 bonds (distance) P-C4' energy: -87.356 flat angles C4'-P-C4' energy: -104.237 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -141.983 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1596.856235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.856235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.656235 (E_RNA) where: Base-Base interactions energy: -937.675 where: short stacking energy: -443.989 Base-Backbone interact. energy: 1.001 local terms energy: -463.982198 where: bonds (distance) C4'-P energy: -81.905 bonds (distance) P-C4' energy: -84.136 flat angles C4'-P-C4' energy: -91.470 flat angles P-C4'-P energy: -72.145 tors. eta vs tors. theta energy: -134.326 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1576.911714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.911714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.311714 (E_RNA) where: Base-Base interactions energy: -981.025 where: short stacking energy: -413.882 Base-Backbone interact. energy: -0.386 local terms energy: -420.900292 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -92.164 flat angles C4'-P-C4' energy: -85.687 flat angles P-C4'-P energy: -61.938 tors. eta vs tors. theta energy: -117.790 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1489.994262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.994262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.994262 (E_RNA) where: Base-Base interactions energy: -863.772 where: short stacking energy: -387.676 Base-Backbone interact. energy: -0.533 local terms energy: -427.689283 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -84.562 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -61.101 tors. eta vs tors. theta energy: -120.440 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1470.515074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.515074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.515074 (E_RNA) where: Base-Base interactions energy: -874.350 where: short stacking energy: -389.193 Base-Backbone interact. energy: -2.536 local terms energy: -404.629170 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -82.803 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -110.358 Dist. restrs. and SS energy: -189.000 (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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1353.297172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.297172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.297172 (E_RNA) where: Base-Base interactions energy: -794.361 where: short stacking energy: -375.462 Base-Backbone interact. energy: 2.698 local terms energy: -399.634282 where: bonds (distance) C4'-P energy: -78.207 bonds (distance) P-C4' energy: -78.496 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -97.395 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1219.145803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.145803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.145803 (E_RNA) where: Base-Base interactions energy: -681.600 where: short stacking energy: -334.294 Base-Backbone interact. energy: 0.183 local terms energy: -375.728231 where: bonds (distance) C4'-P energy: -80.278 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1136.408724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.408724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.808724 (E_RNA) where: Base-Base interactions energy: -624.033 where: short stacking energy: -299.506 Base-Backbone interact. energy: 3.693 local terms energy: -359.469279 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -81.236 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -91.247 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1039.222209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.222209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.422209 (E_RNA) where: Base-Base interactions energy: -522.207 where: short stacking energy: -243.590 Base-Backbone interact. energy: -1.393 local terms energy: -351.822016 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -84.363 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -937.482592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.482592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.282592 (E_RNA) where: Base-Base interactions energy: -504.937 where: short stacking energy: -219.287 Base-Backbone interact. energy: -0.018 local terms energy: -281.327238 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1647.358598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.358598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.958598 (E_RNA) where: Base-Base interactions energy: -964.811 where: short stacking energy: -457.627 Base-Backbone interact. energy: -1.032 local terms energy: -487.115699 where: bonds (distance) C4'-P energy: -87.743 bonds (distance) P-C4' energy: -94.529 flat angles C4'-P-C4' energy: -102.867 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -133.899 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1600.089002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.089002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.289002 (E_RNA) where: Base-Base interactions energy: -958.014 where: short stacking energy: -459.714 Base-Backbone interact. energy: -0.826 local terms energy: -441.448875 where: bonds (distance) C4'-P energy: -76.375 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -95.183 flat angles P-C4'-P energy: -71.099 tors. eta vs tors. theta energy: -131.433 Dist. restrs. and SS energy: -199.800 (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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1603.433905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.433905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.233905 (E_RNA) where: Base-Base interactions energy: -971.552 where: short stacking energy: -422.778 Base-Backbone interact. energy: -2.028 local terms energy: -460.653834 where: bonds (distance) C4'-P energy: -81.194 bonds (distance) P-C4' energy: -85.528 flat angles C4'-P-C4' energy: -100.239 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -130.416 Dist. restrs. and SS energy: -169.200 (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: 195 Temperature: 1.050000 Total energy: -1507.957325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.957325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.357325 (E_RNA) where: Base-Base interactions energy: -866.759 where: short stacking energy: -393.515 Base-Backbone interact. energy: -1.407 local terms energy: -447.190583 where: bonds (distance) C4'-P energy: -93.644 bonds (distance) P-C4' energy: -78.838 flat angles C4'-P-C4' energy: -94.454 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -124.581 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1473.287226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.287226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.887226 (E_RNA) where: Base-Base interactions energy: -898.408 where: short stacking energy: -386.323 Base-Backbone interact. energy: -0.084 local terms energy: -389.395781 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -110.019 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1385.300720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.300720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.700720 (E_RNA) where: Base-Base interactions energy: -824.810 where: short stacking energy: -380.478 Base-Backbone interact. energy: -1.625 local terms energy: -393.264874 where: bonds (distance) C4'-P energy: -73.933 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -91.131 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -110.852 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1249.643981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.643981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.843981 (E_RNA) where: Base-Base interactions energy: -718.719 where: short stacking energy: -334.479 Base-Backbone interact. energy: -1.763 local terms energy: -365.361860 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -91.362 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1109.016352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.016352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.016352 (E_RNA) where: Base-Base interactions energy: -597.810 where: short stacking energy: -293.952 Base-Backbone interact. energy: 5.588 local terms energy: -354.794072 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -75.632 flat angles C4'-P-C4' energy: -84.873 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -80.585 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -971.723969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.723969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.523969 (E_RNA) where: Base-Base interactions energy: -517.471 where: short stacking energy: -241.978 Base-Backbone interact. energy: 4.278 local terms energy: -298.331269 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -953.087546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.087546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.887546 (E_RNA) where: Base-Base interactions energy: -506.256 where: short stacking energy: -227.138 Base-Backbone interact. energy: -1.485 local terms energy: -285.146753 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1657.180766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.180766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.580766 (E_RNA) where: Base-Base interactions energy: -982.649 where: short stacking energy: -459.034 Base-Backbone interact. energy: -0.652 local terms energy: -472.279544 where: bonds (distance) C4'-P energy: -98.187 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -97.959 flat angles P-C4'-P energy: -68.983 tors. eta vs tors. theta energy: -128.227 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1590.329835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.329835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.329835 (E_RNA) where: Base-Base interactions energy: -936.293 where: short stacking energy: -436.602 Base-Backbone interact. energy: -1.044 local terms energy: -463.992962 where: bonds (distance) C4'-P energy: -77.830 bonds (distance) P-C4' energy: -82.519 flat angles C4'-P-C4' energy: -106.426 flat angles P-C4'-P energy: -71.388 tors. eta vs tors. theta energy: -125.830 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1611.242947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.242947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.442947 (E_RNA) where: Base-Base interactions energy: -980.895 where: short stacking energy: -434.393 Base-Backbone interact. energy: -1.610 local terms energy: -455.938402 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -88.412 flat angles C4'-P-C4' energy: -102.692 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -135.634 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1509.430237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.430237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.830237 (E_RNA) where: Base-Base interactions energy: -856.637 where: short stacking energy: -407.769 Base-Backbone interact. energy: -1.313 local terms energy: -449.880107 where: bonds (distance) C4'-P energy: -84.931 bonds (distance) P-C4' energy: -75.240 flat angles C4'-P-C4' energy: -97.110 flat angles P-C4'-P energy: -69.664 tors. eta vs tors. theta energy: -122.936 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1489.658647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.658647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.658647 (E_RNA) where: Base-Base interactions energy: -906.603 where: short stacking energy: -399.960 Base-Backbone interact. energy: 0.199 local terms energy: -394.254865 where: bonds (distance) C4'-P energy: -66.949 bonds (distance) P-C4' energy: -77.518 flat angles C4'-P-C4' energy: -81.934 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -112.685 Dist. restrs. and SS energy: -189.000 (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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1403.821798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.821798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.021798 (E_RNA) where: Base-Base interactions energy: -862.479 where: short stacking energy: -408.557 Base-Backbone interact. energy: -0.831 local terms energy: -385.712680 where: bonds (distance) C4'-P energy: -66.750 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -86.792 flat angles P-C4'-P energy: -59.161 tors. eta vs tors. theta energy: -115.321 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1244.627202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.627202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.627202 (E_RNA) where: Base-Base interactions energy: -711.448 where: short stacking energy: -325.036 Base-Backbone interact. energy: 0.494 local terms energy: -371.673045 where: bonds (distance) C4'-P energy: -81.679 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -80.475 flat angles P-C4'-P energy: -51.048 tors. eta vs tors. theta energy: -90.072 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1104.581252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.581252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.181252 (E_RNA) where: Base-Base interactions energy: -603.021 where: short stacking energy: -276.788 Base-Backbone interact. energy: -1.367 local terms energy: -341.792993 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -85.928 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -879.770995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.770995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.570995 (E_RNA) where: Base-Base interactions energy: -468.912 where: short stacking energy: -225.283 Base-Backbone interact. energy: -2.038 local terms energy: -266.621468 where: bonds (distance) C4'-P energy: -67.847 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -991.388792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.388792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.988792 (E_RNA) where: Base-Base interactions energy: -527.347 where: short stacking energy: -236.375 Base-Backbone interact. energy: 0.751 local terms energy: -306.393044 where: bonds (distance) C4'-P energy: -76.818 bonds (distance) P-C4' energy: -75.925 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1676.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.321266 (E_RNA) where: Base-Base interactions energy: -987.813 where: short stacking energy: -459.677 Base-Backbone interact. energy: -2.478 local terms energy: -485.029819 where: bonds (distance) C4'-P energy: -81.653 bonds (distance) P-C4' energy: -97.547 flat angles C4'-P-C4' energy: -94.433 flat angles P-C4'-P energy: -70.477 tors. eta vs tors. theta energy: -140.919 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1620.794591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.794591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.194591 (E_RNA) where: Base-Base interactions energy: -972.442 where: short stacking energy: -435.573 Base-Backbone interact. energy: -1.072 local terms energy: -472.680946 where: bonds (distance) C4'-P energy: -81.964 bonds (distance) P-C4' energy: -90.439 flat angles C4'-P-C4' energy: -102.441 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -135.574 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1590.921270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.921270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.721270 (E_RNA) where: Base-Base interactions energy: -943.442 where: short stacking energy: -431.712 Base-Backbone interact. energy: -1.360 local terms energy: -449.919047 where: bonds (distance) C4'-P energy: -74.073 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -93.128 flat angles P-C4'-P energy: -61.906 tors. eta vs tors. theta energy: -132.824 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1492.179260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.179260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.179260 (E_RNA) where: Base-Base interactions energy: -870.543 where: short stacking energy: -396.627 Base-Backbone interact. energy: 0.345 local terms energy: -432.980626 where: bonds (distance) C4'-P energy: -85.334 bonds (distance) P-C4' energy: -83.606 flat angles C4'-P-C4' energy: -75.856 flat angles P-C4'-P energy: -69.032 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1453.359688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.359688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.159688 (E_RNA) where: Base-Base interactions energy: -846.809 where: short stacking energy: -392.660 Base-Backbone interact. energy: -1.421 local terms energy: -408.930083 where: bonds (distance) C4'-P energy: -75.199 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -118.476 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1403.215033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.215033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.415033 (E_RNA) where: Base-Base interactions energy: -863.590 where: short stacking energy: -380.652 Base-Backbone interact. energy: -1.145 local terms energy: -374.680307 where: bonds (distance) C4'-P energy: -69.547 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -79.541 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -116.256 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1205.685376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.685376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.685376 (E_RNA) where: Base-Base interactions energy: -663.371 where: short stacking energy: -321.513 Base-Backbone interact. energy: -0.807 local terms energy: -379.506677 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -93.135 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -91.487 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1075.291043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.291043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.891043 (E_RNA) where: Base-Base interactions energy: -572.879 where: short stacking energy: -271.347 Base-Backbone interact. energy: -1.342 local terms energy: -342.670364 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -925.593392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.593392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.193392 (E_RNA) where: Base-Base interactions energy: -490.898 where: short stacking energy: -242.013 Base-Backbone interact. energy: 2.916 local terms energy: -288.211144 where: bonds (distance) C4'-P energy: -70.208 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -973.182712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.182712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.582712 (E_RNA) where: Base-Base interactions energy: -505.998 where: short stacking energy: -237.350 Base-Backbone interact. energy: 2.625 local terms energy: -313.210401 where: bonds (distance) C4'-P energy: -70.511 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1659.356013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.356013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.356013 (E_RNA) where: Base-Base interactions energy: -982.619 where: short stacking energy: -462.142 Base-Backbone interact. energy: 1.177 local terms energy: -479.914993 where: bonds (distance) C4'-P energy: -84.915 bonds (distance) P-C4' energy: -89.955 flat angles C4'-P-C4' energy: -101.812 flat angles P-C4'-P energy: -65.095 tors. eta vs tors. theta energy: -138.138 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1633.480526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.480526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.880526 (E_RNA) where: Base-Base interactions energy: -991.400 where: short stacking energy: -439.700 Base-Backbone interact. energy: -2.409 local terms energy: -465.072050 where: bonds (distance) C4'-P energy: -80.894 bonds (distance) P-C4' energy: -84.706 flat angles C4'-P-C4' energy: -101.082 flat angles P-C4'-P energy: -65.066 tors. eta vs tors. theta energy: -133.324 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1595.255115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.255115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.255115 (E_RNA) where: Base-Base interactions energy: -945.312 where: short stacking energy: -443.906 Base-Backbone interact. energy: -1.421 local terms energy: -459.522133 where: bonds (distance) C4'-P energy: -83.959 bonds (distance) P-C4' energy: -87.206 flat angles C4'-P-C4' energy: -87.822 flat angles P-C4'-P energy: -65.595 tors. eta vs tors. theta energy: -134.940 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1507.624989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.624989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.024989 (E_RNA) where: Base-Base interactions energy: -877.301 where: short stacking energy: -386.580 Base-Backbone interact. energy: -1.892 local terms energy: -444.832570 where: bonds (distance) C4'-P energy: -86.331 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -96.360 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -119.030 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1417.016925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.016925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.216925 (E_RNA) where: Base-Base interactions energy: -830.945 where: short stacking energy: -375.464 Base-Backbone interact. energy: -0.152 local terms energy: -395.120070 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -84.509 flat angles C4'-P-C4' energy: -87.892 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -116.182 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1405.573746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.773746 (E_RNA) where: Base-Base interactions energy: -865.028 where: short stacking energy: -365.171 Base-Backbone interact. energy: 1.143 local terms energy: -377.889296 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -78.894 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1225.608902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.608902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.808902 (E_RNA) where: Base-Base interactions energy: -700.425 where: short stacking energy: -344.358 Base-Backbone interact. energy: 0.178 local terms energy: -361.562708 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -77.476 flat angles C4'-P-C4' energy: -83.371 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -101.369 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1081.550902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.550902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.350902 (E_RNA) where: Base-Base interactions energy: -591.754 where: short stacking energy: -292.420 Base-Backbone interact. energy: -0.546 local terms energy: -329.051100 where: bonds (distance) C4'-P energy: -72.099 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1022.748009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.748009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.948009 (E_RNA) where: Base-Base interactions energy: -570.564 where: short stacking energy: -268.577 Base-Backbone interact. energy: 1.326 local terms energy: -298.710187 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -863.879338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.879338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.879338 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -202.882 Base-Backbone interact. energy: 1.832 local terms energy: -278.148137 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -76.235 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1639.740522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.740522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.540522 (E_RNA) where: Base-Base interactions energy: -978.734 where: short stacking energy: -447.248 Base-Backbone interact. energy: -1.529 local terms energy: -463.278500 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -80.771 flat angles C4'-P-C4' energy: -91.243 flat angles P-C4'-P energy: -68.715 tors. eta vs tors. theta energy: -134.033 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1629.640009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.640009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.040009 (E_RNA) where: Base-Base interactions energy: -968.518 where: short stacking energy: -434.184 Base-Backbone interact. energy: -1.436 local terms energy: -485.085878 where: bonds (distance) C4'-P energy: -88.743 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -101.629 flat angles P-C4'-P energy: -77.492 tors. eta vs tors. theta energy: -138.964 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1590.722045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.722045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.922045 (E_RNA) where: Base-Base interactions energy: -938.552 where: short stacking energy: -433.384 Base-Backbone interact. energy: 0.373 local terms energy: -452.742739 where: bonds (distance) C4'-P energy: -84.945 bonds (distance) P-C4' energy: -87.523 flat angles C4'-P-C4' energy: -92.857 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -130.661 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1501.761255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.761255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.961255 (E_RNA) where: Base-Base interactions energy: -887.503 where: short stacking energy: -418.969 Base-Backbone interact. energy: -2.400 local terms energy: -430.058123 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -75.808 flat angles C4'-P-C4' energy: -87.882 flat angles P-C4'-P energy: -68.352 tors. eta vs tors. theta energy: -126.623 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1444.130016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.130016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.330016 (E_RNA) where: Base-Base interactions energy: -848.941 where: short stacking energy: -397.236 Base-Backbone interact. energy: -1.590 local terms energy: -402.799338 where: bonds (distance) C4'-P energy: -68.035 bonds (distance) P-C4' energy: -77.458 flat angles C4'-P-C4' energy: -87.551 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -113.663 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1419.847051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.847051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.247051 (E_RNA) where: Base-Base interactions energy: -856.407 where: short stacking energy: -391.832 Base-Backbone interact. energy: -3.795 local terms energy: -394.044585 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -76.062 flat angles C4'-P-C4' energy: -84.767 flat angles P-C4'-P energy: -59.354 tors. eta vs tors. theta energy: -108.986 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1214.011990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.011990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.011990 (E_RNA) where: Base-Base interactions energy: -692.939 where: short stacking energy: -326.312 Base-Backbone interact. energy: -2.255 local terms energy: -356.817817 where: bonds (distance) C4'-P energy: -76.410 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -85.714 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1058.538795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.538795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.738795 (E_RNA) where: Base-Base interactions energy: -557.451 where: short stacking energy: -272.013 Base-Backbone interact. energy: 0.811 local terms energy: -347.099151 where: bonds (distance) C4'-P energy: -70.115 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -90.079 flat angles P-C4'-P energy: -56.620 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1023.217855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.217855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.617855 (E_RNA) where: Base-Base interactions energy: -534.508 where: short stacking energy: -249.864 Base-Backbone interact. energy: -1.436 local terms energy: -321.673671 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -76.358 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -886.384932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.384932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.584932 (E_RNA) where: Base-Base interactions energy: -464.758 where: short stacking energy: -190.424 Base-Backbone interact. energy: 3.269 local terms energy: -279.096124 where: bonds (distance) C4'-P energy: -78.487 bonds (distance) P-C4' energy: -77.445 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: -145.800 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1631.122203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.122203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.522203 (E_RNA) where: Base-Base interactions energy: -955.400 where: short stacking energy: -451.484 Base-Backbone interact. energy: -4.086 local terms energy: -470.036287 where: bonds (distance) C4'-P energy: -85.928 bonds (distance) P-C4' energy: -87.598 flat angles C4'-P-C4' energy: -94.078 flat angles P-C4'-P energy: -68.097 tors. eta vs tors. theta energy: -134.336 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1626.559528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.559528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.759528 (E_RNA) where: Base-Base interactions energy: -999.688 where: short stacking energy: -438.216 Base-Backbone interact. energy: -2.720 local terms energy: -451.351480 where: bonds (distance) C4'-P energy: -85.196 bonds (distance) P-C4' energy: -82.047 flat angles C4'-P-C4' energy: -92.675 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -127.953 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1560.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.908592 (E_RNA) where: Base-Base interactions energy: -922.077 where: short stacking energy: -412.144 Base-Backbone interact. energy: -0.327 local terms energy: -440.504620 where: bonds (distance) C4'-P energy: -73.242 bonds (distance) P-C4' energy: -78.925 flat angles C4'-P-C4' energy: -101.530 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -125.852 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1468.915504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.915504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.515504 (E_RNA) where: Base-Base interactions energy: -870.244 where: short stacking energy: -421.199 Base-Backbone interact. energy: 4.206 local terms energy: -426.477093 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -87.666 flat angles C4'-P-C4' energy: -91.299 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -115.485 Dist. restrs. and SS energy: -176.400 (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: 200 Temperature: 1.100000 Total energy: -1425.404232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.404232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.004232 (E_RNA) where: Base-Base interactions energy: -822.256 where: short stacking energy: -381.934 Base-Backbone interact. energy: -1.400 local terms energy: -407.348280 where: bonds (distance) C4'-P energy: -76.759 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -95.992 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -116.330 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1434.701375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.701375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.901375 (E_RNA) where: Base-Base interactions energy: -854.793 where: short stacking energy: -384.994 Base-Backbone interact. energy: -0.488 local terms energy: -415.620156 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -91.965 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -115.642 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1230.858605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.858605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.458605 (E_RNA) where: Base-Base interactions energy: -702.132 where: short stacking energy: -339.127 Base-Backbone interact. energy: -0.441 local terms energy: -369.885406 where: bonds (distance) C4'-P energy: -73.054 bonds (distance) P-C4' energy: -87.408 flat angles C4'-P-C4' energy: -76.584 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -96.556 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1060.107736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.107736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.707736 (E_RNA) where: Base-Base interactions energy: -554.112 where: short stacking energy: -263.555 Base-Backbone interact. energy: -0.389 local terms energy: -347.206253 where: bonds (distance) C4'-P energy: -93.387 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -85.369 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1018.214949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.214949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.414949 (E_RNA) where: Base-Base interactions energy: -558.916 where: short stacking energy: -259.172 Base-Backbone interact. energy: 1.082 local terms energy: -296.580629 where: bonds (distance) C4'-P energy: -69.706 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -897.405166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.405166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.205166 (E_RNA) where: Base-Base interactions energy: -461.985 where: short stacking energy: -215.251 Base-Backbone interact. energy: 2.203 local terms energy: -295.423123 where: bonds (distance) C4'-P energy: -73.120 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1625.589711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.589711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.589711 (E_RNA) where: Base-Base interactions energy: -950.193 where: short stacking energy: -440.715 Base-Backbone interact. energy: -0.996 local terms energy: -476.400000 where: bonds (distance) C4'-P energy: -78.038 bonds (distance) P-C4' energy: -87.452 flat angles C4'-P-C4' energy: -104.080 flat angles P-C4'-P energy: -74.527 tors. eta vs tors. theta energy: -132.303 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1644.753317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.753317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.153317 (E_RNA) where: Base-Base interactions energy: -1001.955 where: short stacking energy: -438.316 Base-Backbone interact. energy: -2.055 local terms energy: -466.143085 where: bonds (distance) C4'-P energy: -90.786 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -94.361 flat angles P-C4'-P energy: -63.658 tors. eta vs tors. theta energy: -133.808 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1546.382606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.382606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.182606 (E_RNA) where: Base-Base interactions energy: -901.911 where: short stacking energy: -406.290 Base-Backbone interact. energy: -0.614 local terms energy: -447.657298 where: bonds (distance) C4'-P energy: -75.721 bonds (distance) P-C4' energy: -87.378 flat angles C4'-P-C4' energy: -97.406 flat angles P-C4'-P energy: -67.285 tors. eta vs tors. theta energy: -119.867 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1487.736767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.736767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.136767 (E_RNA) where: Base-Base interactions energy: -874.786 where: short stacking energy: -397.567 Base-Backbone interact. energy: -0.479 local terms energy: -428.871710 where: bonds (distance) C4'-P energy: -84.533 bonds (distance) P-C4' energy: -86.447 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -117.098 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1447.322600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.922600 (E_RNA) where: Base-Base interactions energy: -845.117 where: short stacking energy: -391.320 Base-Backbone interact. energy: -0.555 local terms energy: -407.250668 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -65.944 flat angles C4'-P-C4' energy: -92.875 flat angles P-C4'-P energy: -63.140 tors. eta vs tors. theta energy: -118.285 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1436.261239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.261239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.461239 (E_RNA) where: Base-Base interactions energy: -880.849 where: short stacking energy: -384.689 Base-Backbone interact. energy: -1.233 local terms energy: -390.379395 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -86.855 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -111.340 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1222.393176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.393176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.793176 (E_RNA) where: Base-Base interactions energy: -705.800 where: short stacking energy: -326.072 Base-Backbone interact. energy: -1.106 local terms energy: -358.886225 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1082.120578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.120578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.120578 (E_RNA) where: Base-Base interactions energy: -584.925 where: short stacking energy: -281.419 Base-Backbone interact. energy: -1.184 local terms energy: -334.011439 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -78.127 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1054.360151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.360151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.760151 (E_RNA) where: Base-Base interactions energy: -570.013 where: short stacking energy: -272.618 Base-Backbone interact. energy: -0.095 local terms energy: -327.651636 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -80.415 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -78.468 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -887.741429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.741429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.341429 (E_RNA) where: Base-Base interactions energy: -478.121 where: short stacking energy: -196.239 Base-Backbone interact. energy: -0.023 local terms energy: -269.197216 where: bonds (distance) C4'-P energy: -68.388 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1682.961421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.561421 (E_RNA) where: Base-Base interactions energy: -1027.098 where: short stacking energy: -452.483 Base-Backbone interact. energy: 0.166 local terms energy: -479.629468 where: bonds (distance) C4'-P energy: -84.670 bonds (distance) P-C4' energy: -88.917 flat angles C4'-P-C4' energy: -97.639 flat angles P-C4'-P energy: -72.114 tors. eta vs tors. theta energy: -136.290 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1609.881194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.881194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.481194 (E_RNA) where: Base-Base interactions energy: -962.902 where: short stacking energy: -455.189 Base-Backbone interact. energy: -3.003 local terms energy: -449.576709 where: bonds (distance) C4'-P energy: -81.915 bonds (distance) P-C4' energy: -82.461 flat angles C4'-P-C4' energy: -91.270 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -131.964 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1571.573956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.573956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.973956 (E_RNA) where: Base-Base interactions energy: -901.146 where: short stacking energy: -423.360 Base-Backbone interact. energy: -2.292 local terms energy: -466.536147 where: bonds (distance) C4'-P energy: -89.499 bonds (distance) P-C4' energy: -82.288 flat angles C4'-P-C4' energy: -94.185 flat angles P-C4'-P energy: -69.867 tors. eta vs tors. theta energy: -130.698 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1547.750867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.750867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.350867 (E_RNA) where: Base-Base interactions energy: -923.476 where: short stacking energy: -431.673 Base-Backbone interact. energy: 0.117 local terms energy: -438.991363 where: bonds (distance) C4'-P energy: -80.750 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -98.004 flat angles P-C4'-P energy: -65.218 tors. eta vs tors. theta energy: -125.836 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1467.641276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.641276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.841276 (E_RNA) where: Base-Base interactions energy: -887.911 where: short stacking energy: -396.448 Base-Backbone interact. energy: -0.603 local terms energy: -415.327529 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -89.810 flat angles C4'-P-C4' energy: -84.530 flat angles P-C4'-P energy: -65.376 tors. eta vs tors. theta energy: -107.692 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1440.314535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.314535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.714535 (E_RNA) where: Base-Base interactions energy: -841.480 where: short stacking energy: -386.522 Base-Backbone interact. energy: 1.203 local terms energy: -407.436952 where: bonds (distance) C4'-P energy: -79.471 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -117.992 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1234.679753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.679753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.879753 (E_RNA) where: Base-Base interactions energy: -684.366 where: short stacking energy: -312.799 Base-Backbone interact. energy: -1.842 local terms energy: -384.671623 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -82.262 flat angles C4'-P-C4' energy: -84.586 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -90.511 Dist. restrs. and SS energy: -163.800 (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: 202 Temperature: 1.250000 Total energy: -1082.400793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.400793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.200793 (E_RNA) where: Base-Base interactions energy: -600.730 where: short stacking energy: -272.813 Base-Backbone interact. energy: -1.899 local terms energy: -319.571713 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -73.570 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1084.910098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.910098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.310098 (E_RNA) where: Base-Base interactions energy: -593.142 where: short stacking energy: -294.422 Base-Backbone interact. energy: 3.034 local terms energy: -338.202757 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -75.479 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -880.574510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.574510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.374510 (E_RNA) where: Base-Base interactions energy: -460.433 where: short stacking energy: -213.814 Base-Backbone interact. energy: -0.785 local terms energy: -277.156916 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1664.642956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.642956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.242956 (E_RNA) where: Base-Base interactions energy: -1012.319 where: short stacking energy: -457.083 Base-Backbone interact. energy: 2.367 local terms energy: -478.291233 where: bonds (distance) C4'-P energy: -88.873 bonds (distance) P-C4' energy: -78.934 flat angles C4'-P-C4' energy: -102.002 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -134.610 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1594.317164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.317164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.117164 (E_RNA) where: Base-Base interactions energy: -940.634 where: short stacking energy: -430.241 Base-Backbone interact. energy: -1.321 local terms energy: -456.161527 where: bonds (distance) C4'-P energy: -85.842 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -89.937 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -137.976 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1561.310178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.310178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.310178 (E_RNA) where: Base-Base interactions energy: -921.140 where: short stacking energy: -428.353 Base-Backbone interact. energy: -0.462 local terms energy: -441.708422 where: bonds (distance) C4'-P energy: -79.089 bonds (distance) P-C4' energy: -84.584 flat angles C4'-P-C4' energy: -89.699 flat angles P-C4'-P energy: -60.802 tors. eta vs tors. theta energy: -127.534 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1483.794773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.794773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.994773 (E_RNA) where: Base-Base interactions energy: -915.343 where: short stacking energy: -407.062 Base-Backbone interact. energy: -1.449 local terms energy: -403.203165 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -87.299 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -121.674 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1509.913501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.913501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.313501 (E_RNA) where: Base-Base interactions energy: -901.800 where: short stacking energy: -410.242 Base-Backbone interact. energy: -0.518 local terms energy: -432.995907 where: bonds (distance) C4'-P energy: -72.475 bonds (distance) P-C4' energy: -89.122 flat angles C4'-P-C4' energy: -89.228 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -122.282 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1405.278092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.278092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.678092 (E_RNA) where: Base-Base interactions energy: -800.481 where: short stacking energy: -372.976 Base-Backbone interact. energy: 0.653 local terms energy: -412.850224 where: bonds (distance) C4'-P energy: -82.834 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -112.727 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1191.711251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.711251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.911251 (E_RNA) where: Base-Base interactions energy: -684.201 where: short stacking energy: -313.332 Base-Backbone interact. energy: 2.529 local terms energy: -346.239575 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -84.930 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -76.292 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1137.131350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.131350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.931350 (E_RNA) where: Base-Base interactions energy: -617.536 where: short stacking energy: -292.754 Base-Backbone interact. energy: -1.624 local terms energy: -357.771373 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -83.297 flat angles C4'-P-C4' energy: -84.108 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1053.634044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.634044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.234044 (E_RNA) where: Base-Base interactions energy: -565.752 where: short stacking energy: -266.457 Base-Backbone interact. energy: -1.103 local terms energy: -328.379802 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -87.805 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -63.742 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -937.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.577904 (E_RNA) where: Base-Base interactions energy: -497.291 where: short stacking energy: -228.644 Base-Backbone interact. energy: 2.910 local terms energy: -299.197199 where: bonds (distance) C4'-P energy: -70.042 bonds (distance) P-C4' energy: -83.908 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1631.588539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.988539 (E_RNA) where: Base-Base interactions energy: -971.645 where: short stacking energy: -454.995 Base-Backbone interact. energy: -1.343 local terms energy: -484.000045 where: bonds (distance) C4'-P energy: -93.386 bonds (distance) P-C4' energy: -88.364 flat angles C4'-P-C4' energy: -99.328 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -134.493 Dist. restrs. and SS energy: -174.600 (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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1598.706907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.706907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.906907 (E_RNA) where: Base-Base interactions energy: -921.079 where: short stacking energy: -430.715 Base-Backbone interact. energy: -0.676 local terms energy: -477.152060 where: bonds (distance) C4'-P energy: -87.218 bonds (distance) P-C4' energy: -90.947 flat angles C4'-P-C4' energy: -102.414 flat angles P-C4'-P energy: -65.541 tors. eta vs tors. theta energy: -131.032 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1551.616387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.616387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.216387 (E_RNA) where: Base-Base interactions energy: -913.621 where: short stacking energy: -401.883 Base-Backbone interact. energy: 0.764 local terms energy: -444.358947 where: bonds (distance) C4'-P energy: -77.155 bonds (distance) P-C4' energy: -85.755 flat angles C4'-P-C4' energy: -91.157 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -122.924 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1516.508612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.508612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.908612 (E_RNA) where: Base-Base interactions energy: -934.847 where: short stacking energy: -417.570 Base-Backbone interact. energy: -0.837 local terms energy: -424.223939 where: bonds (distance) C4'-P energy: -89.604 bonds (distance) P-C4' energy: -73.311 flat angles C4'-P-C4' energy: -86.552 flat angles P-C4'-P energy: -55.824 tors. eta vs tors. theta energy: -118.933 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1482.042170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.042170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.842170 (E_RNA) where: Base-Base interactions energy: -878.039 where: short stacking energy: -416.247 Base-Backbone interact. energy: -0.097 local terms energy: -416.705774 where: bonds (distance) C4'-P energy: -70.329 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -95.956 flat angles P-C4'-P energy: -59.672 tors. eta vs tors. theta energy: -122.638 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1394.410230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.410230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.210230 (E_RNA) where: Base-Base interactions energy: -820.832 where: short stacking energy: -361.244 Base-Backbone interact. energy: 0.216 local terms energy: -377.594538 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -77.027 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -101.549 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1232.841430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.841430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.641430 (E_RNA) where: Base-Base interactions energy: -706.898 where: short stacking energy: -322.485 Base-Backbone interact. energy: -0.097 local terms energy: -365.646741 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -73.165 flat angles C4'-P-C4' energy: -85.122 flat angles P-C4'-P energy: -54.555 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1138.025193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.025193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.625193 (E_RNA) where: Base-Base interactions energy: -622.235 where: short stacking energy: -291.998 Base-Backbone interact. energy: -0.788 local terms energy: -356.602015 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -87.302 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -80.137 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1040.953486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.953486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.553486 (E_RNA) where: Base-Base interactions energy: -545.007 where: short stacking energy: -262.352 Base-Backbone interact. energy: -0.488 local terms energy: -337.059034 where: bonds (distance) C4'-P energy: -76.680 bonds (distance) P-C4' energy: -77.214 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -879.581235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.581235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.181235 (E_RNA) where: Base-Base interactions energy: -448.086 where: short stacking energy: -191.714 Base-Backbone interact. energy: -0.269 local terms energy: -290.826389 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -81.367 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1665.095931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.095931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.895931 (E_RNA) where: Base-Base interactions energy: -1013.946 where: short stacking energy: -462.271 Base-Backbone interact. energy: -1.546 local terms energy: -471.403770 where: bonds (distance) C4'-P energy: -89.227 bonds (distance) P-C4' energy: -74.844 flat angles C4'-P-C4' energy: -101.082 flat angles P-C4'-P energy: -69.696 tors. eta vs tors. theta energy: -136.554 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1626.398797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.398797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.598797 (E_RNA) where: Base-Base interactions energy: -955.242 where: short stacking energy: -421.929 Base-Backbone interact. energy: -1.297 local terms energy: -470.060509 where: bonds (distance) C4'-P energy: -75.099 bonds (distance) P-C4' energy: -96.849 flat angles C4'-P-C4' energy: -98.413 flat angles P-C4'-P energy: -70.945 tors. eta vs tors. theta energy: -128.755 Dist. restrs. and SS energy: -199.800 (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: 205 Temperature: 1.000000 Total energy: -1580.649447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.649447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.249447 (E_RNA) where: Base-Base interactions energy: -943.895 where: short stacking energy: -435.244 Base-Backbone interact. energy: 1.103 local terms energy: -443.457443 where: bonds (distance) C4'-P energy: -81.934 bonds (distance) P-C4' energy: -82.222 flat angles C4'-P-C4' energy: -92.357 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -127.523 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1492.652329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.652329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.852329 (E_RNA) where: Base-Base interactions energy: -884.951 where: short stacking energy: -418.089 Base-Backbone interact. energy: -1.202 local terms energy: -442.699534 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -84.699 flat angles C4'-P-C4' energy: -101.223 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -127.524 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1459.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.687891 (E_RNA) where: Base-Base interactions energy: -846.185 where: short stacking energy: -392.793 Base-Backbone interact. energy: -1.149 local terms energy: -432.354057 where: bonds (distance) C4'-P energy: -75.687 bonds (distance) P-C4' energy: -85.414 flat angles C4'-P-C4' energy: -82.687 flat angles P-C4'-P energy: -62.113 tors. eta vs tors. theta energy: -126.452 Dist. restrs. and SS energy: -180.000 (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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1404.122225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.122225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.122225 (E_RNA) where: Base-Base interactions energy: -803.891 where: short stacking energy: -342.676 Base-Backbone interact. energy: 7.178 local terms energy: -409.409552 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -82.093 flat angles C4'-P-C4' energy: -90.578 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -107.941 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1175.321736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.321736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.121736 (E_RNA) where: Base-Base interactions energy: -667.658 where: short stacking energy: -283.643 Base-Backbone interact. energy: -1.173 local terms energy: -346.291183 where: bonds (distance) C4'-P energy: -74.488 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -80.318 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1103.132372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.132372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.732372 (E_RNA) where: Base-Base interactions energy: -604.701 where: short stacking energy: -272.517 Base-Backbone interact. energy: 5.158 local terms energy: -345.188958 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -89.062 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1066.200496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.200496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.000496 (E_RNA) where: Base-Base interactions energy: -560.109 where: short stacking energy: -264.396 Base-Backbone interact. energy: 1.777 local terms energy: -347.668596 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -75.833 flat angles C4'-P-C4' energy: -84.809 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -905.285244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.285244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.285244 (E_RNA) where: Base-Base interactions energy: -471.279 where: short stacking energy: -213.812 Base-Backbone interact. energy: -1.414 local terms energy: -288.592232 where: bonds (distance) C4'-P energy: -78.586 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1662.230624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.230624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.830624 (E_RNA) where: Base-Base interactions energy: -1013.171 where: short stacking energy: -450.315 Base-Backbone interact. energy: 2.899 local terms energy: -475.558629 where: bonds (distance) C4'-P energy: -86.265 bonds (distance) P-C4' energy: -86.213 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -62.613 tors. eta vs tors. theta energy: -139.145 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1616.289432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.289432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.089432 (E_RNA) where: Base-Base interactions energy: -946.858 where: short stacking energy: -429.284 Base-Backbone interact. energy: -0.125 local terms energy: -473.106317 where: bonds (distance) C4'-P energy: -89.949 bonds (distance) P-C4' energy: -85.540 flat angles C4'-P-C4' energy: -97.650 flat angles P-C4'-P energy: -66.727 tors. eta vs tors. theta energy: -133.241 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1531.286851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.286851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.486851 (E_RNA) where: Base-Base interactions energy: -898.263 where: short stacking energy: -416.080 Base-Backbone interact. energy: -1.496 local terms energy: -431.727818 where: bonds (distance) C4'-P energy: -75.389 bonds (distance) P-C4' energy: -79.556 flat angles C4'-P-C4' energy: -90.563 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -126.060 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1462.987642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.987642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.987642 (E_RNA) where: Base-Base interactions energy: -880.738 where: short stacking energy: -399.119 Base-Backbone interact. energy: -0.742 local terms energy: -410.507402 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -79.548 flat angles C4'-P-C4' energy: -91.629 flat angles P-C4'-P energy: -60.372 tors. eta vs tors. theta energy: -118.691 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1461.686288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.686288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.886288 (E_RNA) where: Base-Base interactions energy: -819.080 where: short stacking energy: -376.194 Base-Backbone interact. energy: -1.193 local terms energy: -441.613038 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -94.625 flat angles C4'-P-C4' energy: -91.450 flat angles P-C4'-P energy: -58.464 tors. eta vs tors. theta energy: -115.082 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1400.758484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.758484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.358484 (E_RNA) where: Base-Base interactions energy: -824.065 where: short stacking energy: -335.661 Base-Backbone interact. energy: 0.332 local terms energy: -391.626216 where: bonds (distance) C4'-P energy: -77.357 bonds (distance) P-C4' energy: -72.290 flat angles C4'-P-C4' energy: -88.871 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -101.913 Dist. restrs. and SS energy: -185.400 (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: 206 Temperature: 1.200000 Total energy: -1151.770754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.770754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.770754 (E_RNA) where: Base-Base interactions energy: -615.768 where: short stacking energy: -295.783 Base-Backbone interact. energy: 1.391 local terms energy: -375.393080 where: bonds (distance) C4'-P energy: -74.916 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -59.384 tors. eta vs tors. theta energy: -77.925 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1117.817439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.817439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.817439 (E_RNA) where: Base-Base interactions energy: -595.832 where: short stacking energy: -268.941 Base-Backbone interact. energy: -1.375 local terms energy: -358.610264 where: bonds (distance) C4'-P energy: -77.148 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1053.018827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.018827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.218827 (E_RNA) where: Base-Base interactions energy: -575.117 where: short stacking energy: -271.327 Base-Backbone interact. energy: -2.300 local terms energy: -320.802026 where: bonds (distance) C4'-P energy: -66.639 bonds (distance) P-C4' energy: -73.283 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -942.420461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.420461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.220461 (E_RNA) where: Base-Base interactions energy: -506.960 where: short stacking energy: -229.323 Base-Backbone interact. energy: -1.343 local terms energy: -282.917489 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1665.006093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.006093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.606093 (E_RNA) where: Base-Base interactions energy: -1018.622 where: short stacking energy: -460.203 Base-Backbone interact. energy: -0.757 local terms energy: -469.227049 where: bonds (distance) C4'-P energy: -93.049 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -96.032 flat angles P-C4'-P energy: -70.229 tors. eta vs tors. theta energy: -136.969 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1622.867573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.867573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.467573 (E_RNA) where: Base-Base interactions energy: -963.264 where: short stacking energy: -436.782 Base-Backbone interact. energy: -0.763 local terms energy: -464.440390 where: bonds (distance) C4'-P energy: -70.874 bonds (distance) P-C4' energy: -87.527 flat angles C4'-P-C4' energy: -102.792 flat angles P-C4'-P energy: -71.322 tors. eta vs tors. theta energy: -131.925 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1571.445748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.445748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.645748 (E_RNA) where: Base-Base interactions energy: -936.076 where: short stacking energy: -436.797 Base-Backbone interact. energy: -2.635 local terms energy: -432.935154 where: bonds (distance) C4'-P energy: -79.789 bonds (distance) P-C4' energy: -80.946 flat angles C4'-P-C4' energy: -88.697 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -131.040 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1495.787479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.787479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.987479 (E_RNA) where: Base-Base interactions energy: -854.605 where: short stacking energy: -422.483 Base-Backbone interact. energy: -1.761 local terms energy: -439.621532 where: bonds (distance) C4'-P energy: -76.027 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -97.023 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -135.368 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1450.466313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.466313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.866313 (E_RNA) where: Base-Base interactions energy: -856.709 where: short stacking energy: -389.021 Base-Backbone interact. energy: -2.473 local terms energy: -425.683913 where: bonds (distance) C4'-P energy: -75.233 bonds (distance) P-C4' energy: -86.399 flat angles C4'-P-C4' energy: -88.422 flat angles P-C4'-P energy: -60.167 tors. eta vs tors. theta energy: -115.463 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1434.648337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.648337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.448337 (E_RNA) where: Base-Base interactions energy: -867.924 where: short stacking energy: -392.035 Base-Backbone interact. energy: -1.494 local terms energy: -378.030677 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -61.120 tors. eta vs tors. theta energy: -108.588 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1179.000419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.000419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.800419 (E_RNA) where: Base-Base interactions energy: -654.386 where: short stacking energy: -310.993 Base-Backbone interact. energy: 2.820 local terms energy: -367.234373 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -91.289 flat angles C4'-P-C4' energy: -84.913 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1115.438818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.438818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.638818 (E_RNA) where: Base-Base interactions energy: -625.109 where: short stacking energy: -278.013 Base-Backbone interact. energy: 3.203 local terms energy: -329.732857 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -71.244 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1023.078950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.078950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.878950 (E_RNA) where: Base-Base interactions energy: -532.090 where: short stacking energy: -255.617 Base-Backbone interact. energy: -0.973 local terms energy: -329.815648 where: bonds (distance) C4'-P energy: -71.536 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -75.031 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -955.930275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.930275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.330275 (E_RNA) where: Base-Base interactions energy: -501.193 where: short stacking energy: -222.724 Base-Backbone interact. energy: 2.396 local terms energy: -291.533930 where: bonds (distance) C4'-P energy: -69.731 bonds (distance) P-C4' energy: -80.268 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1644.810198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.810198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.410198 (E_RNA) where: Base-Base interactions energy: -995.612 where: short stacking energy: -450.334 Base-Backbone interact. energy: -0.886 local terms energy: -471.912739 where: bonds (distance) C4'-P energy: -83.808 bonds (distance) P-C4' energy: -87.589 flat angles C4'-P-C4' energy: -98.712 flat angles P-C4'-P energy: -72.366 tors. eta vs tors. theta energy: -129.438 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1609.994281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.994281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.394281 (E_RNA) where: Base-Base interactions energy: -940.026 where: short stacking energy: -443.714 Base-Backbone interact. energy: -1.775 local terms energy: -466.593059 where: bonds (distance) C4'-P energy: -77.456 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -100.897 flat angles P-C4'-P energy: -68.925 tors. eta vs tors. theta energy: -135.285 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1598.730883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.730883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.730883 (E_RNA) where: Base-Base interactions energy: -952.122 where: short stacking energy: -437.406 Base-Backbone interact. energy: -0.930 local terms energy: -447.678872 where: bonds (distance) C4'-P energy: -77.198 bonds (distance) P-C4' energy: -85.317 flat angles C4'-P-C4' energy: -92.128 flat angles P-C4'-P energy: -59.710 tors. eta vs tors. theta energy: -133.325 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1499.189682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.189682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.589682 (E_RNA) where: Base-Base interactions energy: -855.960 where: short stacking energy: -405.061 Base-Backbone interact. energy: -0.229 local terms energy: -450.400675 where: bonds (distance) C4'-P energy: -82.880 bonds (distance) P-C4' energy: -84.439 flat angles C4'-P-C4' energy: -92.175 flat angles P-C4'-P energy: -69.359 tors. eta vs tors. theta energy: -121.548 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1493.726163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.726163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.926163 (E_RNA) where: Base-Base interactions energy: -890.374 where: short stacking energy: -394.832 Base-Backbone interact. energy: -1.218 local terms energy: -420.334775 where: bonds (distance) C4'-P energy: -75.763 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -82.730 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -121.195 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1399.754487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.754487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.754487 (E_RNA) where: Base-Base interactions energy: -820.990 where: short stacking energy: -370.451 Base-Backbone interact. energy: -0.561 local terms energy: -407.203240 where: bonds (distance) C4'-P energy: -77.206 bonds (distance) P-C4' energy: -81.085 flat angles C4'-P-C4' energy: -81.542 flat angles P-C4'-P energy: -61.222 tors. eta vs tors. theta energy: -106.150 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1131.467864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.467864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.067864 (E_RNA) where: Base-Base interactions energy: -627.756 where: short stacking energy: -297.320 Base-Backbone interact. energy: -1.418 local terms energy: -352.893898 where: bonds (distance) C4'-P energy: -72.440 bonds (distance) P-C4' energy: -70.657 flat angles C4'-P-C4' energy: -84.142 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -76.133 Dist. restrs. and SS energy: -149.400 (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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1084.595663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.595663 (E_RNA) where: Base-Base interactions energy: -605.561 where: short stacking energy: -270.900 Base-Backbone interact. energy: 1.346 local terms energy: -318.380639 where: bonds (distance) C4'-P energy: -72.610 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -75.358 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -61.069 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -976.534688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.534688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.134688 (E_RNA) where: Base-Base interactions energy: -519.708 where: short stacking energy: -272.162 Base-Backbone interact. energy: 0.298 local terms energy: -298.725449 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -74.732 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1024.442896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.442896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.442896 (E_RNA) where: Base-Base interactions energy: -557.798 where: short stacking energy: -246.587 Base-Backbone interact. energy: 0.847 local terms energy: -305.491959 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -77.592 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1643.990487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.990487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.990487 (E_RNA) where: Base-Base interactions energy: -1010.090 where: short stacking energy: -441.036 Base-Backbone interact. energy: -1.254 local terms energy: -461.645923 where: bonds (distance) C4'-P energy: -93.384 bonds (distance) P-C4' energy: -77.977 flat angles C4'-P-C4' energy: -93.849 flat angles P-C4'-P energy: -67.702 tors. eta vs tors. theta energy: -128.733 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1607.140231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.140231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.540231 (E_RNA) where: Base-Base interactions energy: -950.930 where: short stacking energy: -447.161 Base-Backbone interact. energy: -1.296 local terms energy: -462.313773 where: bonds (distance) C4'-P energy: -84.948 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -103.324 flat angles P-C4'-P energy: -69.294 tors. eta vs tors. theta energy: -132.673 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1571.168647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.168647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.368647 (E_RNA) where: Base-Base interactions energy: -920.722 where: short stacking energy: -435.471 Base-Backbone interact. energy: -2.488 local terms energy: -457.158177 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -83.205 flat angles C4'-P-C4' energy: -98.692 flat angles P-C4'-P energy: -67.211 tors. eta vs tors. theta energy: -130.350 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1525.195239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.195239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.595239 (E_RNA) where: Base-Base interactions energy: -916.669 where: short stacking energy: -426.242 Base-Backbone interact. energy: -0.785 local terms energy: -424.142005 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -80.464 flat angles C4'-P-C4' energy: -94.974 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -128.354 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1498.609191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.609191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.809191 (E_RNA) where: Base-Base interactions energy: -900.740 where: short stacking energy: -400.741 Base-Backbone interact. energy: -0.784 local terms energy: -406.285130 where: bonds (distance) C4'-P energy: -69.333 bonds (distance) P-C4' energy: -78.344 flat angles C4'-P-C4' energy: -87.487 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -114.933 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1337.900046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.900046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.300046 (E_RNA) where: Base-Base interactions energy: -796.339 where: short stacking energy: -346.603 Base-Backbone interact. energy: 1.639 local terms energy: -377.599731 where: bonds (distance) C4'-P energy: -74.802 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -87.829 flat angles P-C4'-P energy: -54.022 tors. eta vs tors. theta energy: -90.477 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1147.375637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.375637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.375637 (E_RNA) where: Base-Base interactions energy: -653.998 where: short stacking energy: -309.650 Base-Backbone interact. energy: 5.400 local terms energy: -336.777427 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -87.465 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1108.877087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.877087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.877087 (E_RNA) where: Base-Base interactions energy: -627.067 where: short stacking energy: -272.431 Base-Backbone interact. energy: 1.718 local terms energy: -321.528239 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -75.992 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -70.935 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1035.597124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.597124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.197124 (E_RNA) where: Base-Base interactions energy: -539.384 where: short stacking energy: -251.636 Base-Backbone interact. energy: -0.311 local terms energy: -337.501953 where: bonds (distance) C4'-P energy: -71.411 bonds (distance) P-C4' energy: -78.282 flat angles C4'-P-C4' energy: -80.003 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1010.570167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.570167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.570167 (E_RNA) where: Base-Base interactions energy: -565.887 where: short stacking energy: -270.124 Base-Backbone interact. energy: -1.363 local terms energy: -281.320667 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1657.213775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.213775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.213775 (E_RNA) where: Base-Base interactions energy: -1025.483 where: short stacking energy: -467.077 Base-Backbone interact. energy: -1.389 local terms energy: -459.342114 where: bonds (distance) C4'-P energy: -87.329 bonds (distance) P-C4' energy: -85.981 flat angles C4'-P-C4' energy: -98.333 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -128.046 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1631.202568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.202568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.202568 (E_RNA) where: Base-Base interactions energy: -946.251 where: short stacking energy: -438.510 Base-Backbone interact. energy: -1.155 local terms energy: -485.797051 where: bonds (distance) C4'-P energy: -89.993 bonds (distance) P-C4' energy: -87.765 flat angles C4'-P-C4' energy: -103.983 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -143.969 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1525.887377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.887377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.687377 (E_RNA) where: Base-Base interactions energy: -907.578 where: short stacking energy: -418.831 Base-Backbone interact. energy: -1.272 local terms energy: -429.836801 where: bonds (distance) C4'-P energy: -73.191 bonds (distance) P-C4' energy: -79.850 flat angles C4'-P-C4' energy: -100.722 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -111.914 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1529.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.783395 (E_RNA) where: Base-Base interactions energy: -911.514 where: short stacking energy: -390.779 Base-Backbone interact. energy: 1.019 local terms energy: -423.288439 where: bonds (distance) C4'-P energy: -76.484 bonds (distance) P-C4' energy: -78.044 flat angles C4'-P-C4' energy: -94.397 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -126.115 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1471.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.192507 (E_RNA) where: Base-Base interactions energy: -866.065 where: short stacking energy: -399.502 Base-Backbone interact. energy: -2.087 local terms energy: -405.040039 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -69.688 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -60.962 tors. eta vs tors. theta energy: -115.230 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1305.244472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.244472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.044472 (E_RNA) where: Base-Base interactions energy: -739.727 where: short stacking energy: -337.498 Base-Backbone interact. energy: -0.656 local terms energy: -395.661704 where: bonds (distance) C4'-P energy: -76.395 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -81.461 flat angles P-C4'-P energy: -67.018 tors. eta vs tors. theta energy: -98.402 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1134.590320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.590320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.590320 (E_RNA) where: Base-Base interactions energy: -610.813 where: short stacking energy: -288.113 Base-Backbone interact. energy: -0.498 local terms energy: -361.279607 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -82.188 flat angles C4'-P-C4' energy: -85.155 flat angles P-C4'-P energy: -56.703 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1107.802470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.802470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.002470 (E_RNA) where: Base-Base interactions energy: -597.784 where: short stacking energy: -296.060 Base-Backbone interact. energy: -0.411 local terms energy: -345.807092 where: bonds (distance) C4'-P energy: -71.925 bonds (distance) P-C4' energy: -79.450 flat angles C4'-P-C4' energy: -71.116 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -68.820 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -991.763584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.763584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.163584 (E_RNA) where: Base-Base interactions energy: -547.818 where: short stacking energy: -264.538 Base-Backbone interact. energy: 0.682 local terms energy: -288.027172 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -948.410092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.410092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.810092 (E_RNA) where: Base-Base interactions energy: -508.764 where: short stacking energy: -243.977 Base-Backbone interact. energy: -0.797 local terms energy: -282.248364 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1649.926043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.326043 (E_RNA) where: Base-Base interactions energy: -1003.761 where: short stacking energy: -456.239 Base-Backbone interact. energy: -1.428 local terms energy: -470.136841 where: bonds (distance) C4'-P energy: -87.121 bonds (distance) P-C4' energy: -90.493 flat angles C4'-P-C4' energy: -97.228 flat angles P-C4'-P energy: -60.544 tors. eta vs tors. theta energy: -134.750 Dist. restrs. and SS energy: -174.600 (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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1632.802370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.802370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.202370 (E_RNA) where: Base-Base interactions energy: -948.970 where: short stacking energy: -435.361 Base-Backbone interact. energy: -1.834 local terms energy: -480.398709 where: bonds (distance) C4'-P energy: -90.601 bonds (distance) P-C4' energy: -89.680 flat angles C4'-P-C4' energy: -103.020 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -139.993 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1554.398895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.398895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.198895 (E_RNA) where: Base-Base interactions energy: -914.491 where: short stacking energy: -426.523 Base-Backbone interact. energy: -2.684 local terms energy: -450.023665 where: bonds (distance) C4'-P energy: -81.499 bonds (distance) P-C4' energy: -88.637 flat angles C4'-P-C4' energy: -95.819 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -131.113 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1498.182817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.182817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.782817 (E_RNA) where: Base-Base interactions energy: -888.101 where: short stacking energy: -406.205 Base-Backbone interact. energy: -0.872 local terms energy: -423.809854 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -92.270 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -130.136 Dist. restrs. and SS energy: -185.400 (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: 211 Temperature: 1.100000 Total energy: -1481.535555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.535555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.535555 (E_RNA) where: Base-Base interactions energy: -872.214 where: short stacking energy: -418.738 Base-Backbone interact. energy: 2.190 local terms energy: -413.511560 where: bonds (distance) C4'-P energy: -82.047 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -97.881 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -125.120 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1330.161611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.161611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.561611 (E_RNA) where: Base-Base interactions energy: -787.095 where: short stacking energy: -345.240 Base-Backbone interact. energy: -0.233 local terms energy: -377.233771 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -85.796 flat angles C4'-P-C4' energy: -83.515 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1151.038842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.038842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.238842 (E_RNA) where: Base-Base interactions energy: -624.625 where: short stacking energy: -298.635 Base-Backbone interact. energy: -1.415 local terms energy: -370.198617 where: bonds (distance) C4'-P energy: -76.528 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -83.661 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1093.056452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.056452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.256452 (E_RNA) where: Base-Base interactions energy: -598.474 where: short stacking energy: -272.571 Base-Backbone interact. energy: -0.951 local terms energy: -338.831386 where: bonds (distance) C4'-P energy: -83.279 bonds (distance) P-C4' energy: -73.082 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -968.981004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.981004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.581004 (E_RNA) where: Base-Base interactions energy: -512.193 where: short stacking energy: -246.451 Base-Backbone interact. energy: -1.001 local terms energy: -306.387831 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -49.414 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -963.730844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.730844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.930844 (E_RNA) where: Base-Base interactions energy: -514.326 where: short stacking energy: -238.562 Base-Backbone interact. energy: -0.087 local terms energy: -294.517992 where: bonds (distance) C4'-P energy: -75.726 bonds (distance) P-C4' energy: -63.883 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1664.640237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.640237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.240237 (E_RNA) where: Base-Base interactions energy: -1014.598 where: short stacking energy: -453.690 Base-Backbone interact. energy: 0.868 local terms energy: -474.510017 where: bonds (distance) C4'-P energy: -84.919 bonds (distance) P-C4' energy: -84.597 flat angles C4'-P-C4' energy: -100.286 flat angles P-C4'-P energy: -68.094 tors. eta vs tors. theta energy: -136.613 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1632.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.951463 (E_RNA) where: Base-Base interactions energy: -959.137 where: short stacking energy: -441.197 Base-Backbone interact. energy: -1.427 local terms energy: -470.387521 where: bonds (distance) C4'-P energy: -85.897 bonds (distance) P-C4' energy: -79.829 flat angles C4'-P-C4' energy: -94.215 flat angles P-C4'-P energy: -69.222 tors. eta vs tors. theta energy: -141.224 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1540.344387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.344387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.944387 (E_RNA) where: Base-Base interactions energy: -919.080 where: short stacking energy: -415.183 Base-Backbone interact. energy: -1.657 local terms energy: -434.207026 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -77.258 flat angles C4'-P-C4' energy: -97.068 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -117.047 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1500.913808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.913808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.713808 (E_RNA) where: Base-Base interactions energy: -880.753 where: short stacking energy: -400.670 Base-Backbone interact. energy: -1.110 local terms energy: -422.850447 where: bonds (distance) C4'-P energy: -75.190 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -95.350 flat angles P-C4'-P energy: -58.313 tors. eta vs tors. theta energy: -119.974 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1518.978560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.978560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.978560 (E_RNA) where: Base-Base interactions energy: -864.577 where: short stacking energy: -400.954 Base-Backbone interact. energy: -0.587 local terms energy: -455.815258 where: bonds (distance) C4'-P energy: -83.497 bonds (distance) P-C4' energy: -89.490 flat angles C4'-P-C4' energy: -94.370 flat angles P-C4'-P energy: -61.541 tors. eta vs tors. theta energy: -126.916 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1399.082997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.082997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.282997 (E_RNA) where: Base-Base interactions energy: -824.136 where: short stacking energy: -374.784 Base-Backbone interact. energy: -2.750 local terms energy: -399.397288 where: bonds (distance) C4'-P energy: -65.699 bonds (distance) P-C4' energy: -74.155 flat angles C4'-P-C4' energy: -86.565 flat angles P-C4'-P energy: -59.411 tors. eta vs tors. theta energy: -113.567 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1161.445819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.445819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.445819 (E_RNA) where: Base-Base interactions energy: -645.007 where: short stacking energy: -294.212 Base-Backbone interact. energy: -1.466 local terms energy: -352.973439 where: bonds (distance) C4'-P energy: -77.865 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -85.637 flat angles P-C4'-P energy: -59.586 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1104.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.708392 (E_RNA) where: Base-Base interactions energy: -589.629 where: short stacking energy: -281.007 Base-Backbone interact. energy: -0.231 local terms energy: -350.848895 where: bonds (distance) C4'-P energy: -80.185 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -79.799 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -80.953 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1034.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.622074 (E_RNA) where: Base-Base interactions energy: -542.215 where: short stacking energy: -250.751 Base-Backbone interact. energy: -0.239 local terms energy: -330.167800 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -79.642 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -945.484485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.484485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.284485 (E_RNA) where: Base-Base interactions energy: -498.190 where: short stacking energy: -220.967 Base-Backbone interact. energy: -0.099 local terms energy: -295.995736 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -76.498 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1658.577619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.577619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.377619 (E_RNA) where: Base-Base interactions energy: -1031.218 where: short stacking energy: -453.827 Base-Backbone interact. energy: 0.504 local terms energy: -449.664539 where: bonds (distance) C4'-P energy: -72.912 bonds (distance) P-C4' energy: -83.143 flat angles C4'-P-C4' energy: -100.010 flat angles P-C4'-P energy: -62.199 tors. eta vs tors. theta energy: -131.401 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1625.472442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.472442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.672442 (E_RNA) where: Base-Base interactions energy: -942.614 where: short stacking energy: -445.266 Base-Backbone interact. energy: -1.911 local terms energy: -481.147349 where: bonds (distance) C4'-P energy: -76.728 bonds (distance) P-C4' energy: -87.701 flat angles C4'-P-C4' energy: -103.774 flat angles P-C4'-P energy: -71.210 tors. eta vs tors. theta energy: -141.734 Dist. restrs. and SS energy: -199.800 (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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1568.608985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.608985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.408985 (E_RNA) where: Base-Base interactions energy: -943.325 where: short stacking energy: -413.888 Base-Backbone interact. energy: 3.614 local terms energy: -441.698513 where: bonds (distance) C4'-P energy: -82.601 bonds (distance) P-C4' energy: -78.457 flat angles C4'-P-C4' energy: -87.410 flat angles P-C4'-P energy: -70.623 tors. eta vs tors. theta energy: -122.608 Dist. restrs. and SS energy: -187.200 (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: 213 Temperature: 1.050000 Total energy: -1535.172947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.172947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.772947 (E_RNA) where: Base-Base interactions energy: -896.266 where: short stacking energy: -435.771 Base-Backbone interact. energy: 0.358 local terms energy: -444.865792 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -80.267 flat angles C4'-P-C4' energy: -101.642 flat angles P-C4'-P energy: -67.891 tors. eta vs tors. theta energy: -128.299 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1471.453688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.453688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.053688 (E_RNA) where: Base-Base interactions energy: -867.576 where: short stacking energy: -397.599 Base-Backbone interact. energy: -1.314 local terms energy: -408.163028 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -60.667 tors. eta vs tors. theta energy: -119.922 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1320.573111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.573111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.373111 (E_RNA) where: Base-Base interactions energy: -775.821 where: short stacking energy: -337.249 Base-Backbone interact. energy: -0.035 local terms energy: -375.517545 where: bonds (distance) C4'-P energy: -71.543 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -92.420 flat angles P-C4'-P energy: -55.153 tors. eta vs tors. theta energy: -88.832 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1171.621443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.621443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.421443 (E_RNA) where: Base-Base interactions energy: -646.514 where: short stacking energy: -319.455 Base-Backbone interact. energy: -1.178 local terms energy: -363.729353 where: bonds (distance) C4'-P energy: -74.412 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -85.030 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -87.408 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1079.953469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.953469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.953469 (E_RNA) where: Base-Base interactions energy: -596.061 where: short stacking energy: -283.367 Base-Backbone interact. energy: -1.652 local terms energy: -320.240925 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -75.604 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1038.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.880452 (E_RNA) where: Base-Base interactions energy: -529.685 where: short stacking energy: -243.294 Base-Backbone interact. energy: -0.785 local terms energy: -346.410467 where: bonds (distance) C4'-P energy: -77.822 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -976.397378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.397378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.197378 (E_RNA) where: Base-Base interactions energy: -522.223 where: short stacking energy: -222.836 Base-Backbone interact. energy: -1.327 local terms energy: -292.647691 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1674.767742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.767742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.967742 (E_RNA) where: Base-Base interactions energy: -1048.210 where: short stacking energy: -458.056 Base-Backbone interact. energy: 0.123 local terms energy: -453.880724 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -89.383 flat angles C4'-P-C4' energy: -94.460 flat angles P-C4'-P energy: -59.798 tors. eta vs tors. theta energy: -130.483 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1634.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.649581 (E_RNA) where: Base-Base interactions energy: -968.140 where: short stacking energy: -443.424 Base-Backbone interact. energy: -1.508 local terms energy: -472.001087 where: bonds (distance) C4'-P energy: -88.451 bonds (distance) P-C4' energy: -79.297 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -69.886 tors. eta vs tors. theta energy: -138.856 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1567.546230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.546230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.346230 (E_RNA) where: Base-Base interactions energy: -935.205 where: short stacking energy: -431.416 Base-Backbone interact. energy: -1.461 local terms energy: -443.680018 where: bonds (distance) C4'-P energy: -85.746 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -86.871 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -125.510 Dist. restrs. and SS energy: -187.200 (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: 214 Temperature: 1.050000 Total energy: -1492.574972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.574972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.374972 (E_RNA) where: Base-Base interactions energy: -856.320 where: short stacking energy: -403.237 Base-Backbone interact. energy: -0.647 local terms energy: -439.408028 where: bonds (distance) C4'-P energy: -78.314 bonds (distance) P-C4' energy: -81.397 flat angles C4'-P-C4' energy: -89.141 flat angles P-C4'-P energy: -62.186 tors. eta vs tors. theta energy: -128.370 Dist. restrs. and SS energy: -196.200 (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: 214 Temperature: 1.100000 Total energy: -1487.105630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.105630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.705630 (E_RNA) where: Base-Base interactions energy: -868.059 where: short stacking energy: -387.623 Base-Backbone interact. energy: -1.333 local terms energy: -423.314054 where: bonds (distance) C4'-P energy: -75.782 bonds (distance) P-C4' energy: -81.659 flat angles C4'-P-C4' energy: -88.980 flat angles P-C4'-P energy: -64.857 tors. eta vs tors. theta energy: -112.037 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1329.330955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.330955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.930955 (E_RNA) where: Base-Base interactions energy: -777.573 where: short stacking energy: -360.978 Base-Backbone interact. energy: 1.951 local terms energy: -386.309075 where: bonds (distance) C4'-P energy: -68.247 bonds (distance) P-C4' energy: -77.461 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -60.578 tors. eta vs tors. theta energy: -102.615 Dist. restrs. and SS energy: -167.400 (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: 214 Temperature: 1.200000 Total energy: -1121.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.340525 (E_RNA) where: Base-Base interactions energy: -592.209 where: short stacking energy: -288.121 Base-Backbone interact. energy: -2.897 local terms energy: -362.234379 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -89.109 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1100.789199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.789199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.189199 (E_RNA) where: Base-Base interactions energy: -614.614 where: short stacking energy: -272.115 Base-Backbone interact. energy: 3.163 local terms energy: -323.738068 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -61.454 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1014.001453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.001453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.601453 (E_RNA) where: Base-Base interactions energy: -546.839 where: short stacking energy: -220.801 Base-Backbone interact. energy: -1.280 local terms energy: -307.482836 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1030.632966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.632966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.032966 (E_RNA) where: Base-Base interactions energy: -569.334 where: short stacking energy: -255.300 Base-Backbone interact. energy: 2.629 local terms energy: -298.327692 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -77.190 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1655.918244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.918244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.518244 (E_RNA) where: Base-Base interactions energy: -1008.529 where: short stacking energy: -466.393 Base-Backbone interact. energy: -1.166 local terms energy: -469.822824 where: bonds (distance) C4'-P energy: -75.328 bonds (distance) P-C4' energy: -83.999 flat angles C4'-P-C4' energy: -100.550 flat angles P-C4'-P energy: -68.951 tors. eta vs tors. theta energy: -140.994 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1629.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.223369 (E_RNA) where: Base-Base interactions energy: -956.326 where: short stacking energy: -457.061 Base-Backbone interact. energy: 0.190 local terms energy: -472.086454 where: bonds (distance) C4'-P energy: -77.854 bonds (distance) P-C4' energy: -79.590 flat angles C4'-P-C4' energy: -101.363 flat angles P-C4'-P energy: -68.907 tors. eta vs tors. theta energy: -144.372 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1572.555924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.555924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.155924 (E_RNA) where: Base-Base interactions energy: -912.994 where: short stacking energy: -429.876 Base-Backbone interact. energy: -0.545 local terms energy: -473.616661 where: bonds (distance) C4'-P energy: -82.060 bonds (distance) P-C4' energy: -80.607 flat angles C4'-P-C4' energy: -103.399 flat angles P-C4'-P energy: -73.727 tors. eta vs tors. theta energy: -133.824 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1510.781563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.781563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.181563 (E_RNA) where: Base-Base interactions energy: -880.562 where: short stacking energy: -420.203 Base-Backbone interact. energy: -0.061 local terms energy: -437.558187 where: bonds (distance) C4'-P energy: -79.168 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -102.907 flat angles P-C4'-P energy: -62.066 tors. eta vs tors. theta energy: -123.750 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1488.057581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.057581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.057581 (E_RNA) where: Base-Base interactions energy: -866.100 where: short stacking energy: -410.287 Base-Backbone interact. energy: -1.036 local terms energy: -422.921214 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -97.265 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -124.546 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1352.724854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.724854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.524854 (E_RNA) where: Base-Base interactions energy: -784.767 where: short stacking energy: -339.691 Base-Backbone interact. energy: -2.047 local terms energy: -396.711067 where: bonds (distance) C4'-P energy: -74.961 bonds (distance) P-C4' energy: -84.658 flat angles C4'-P-C4' energy: -85.976 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -104.027 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1141.597828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.597828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.397828 (E_RNA) where: Base-Base interactions energy: -611.784 where: short stacking energy: -295.726 Base-Backbone interact. energy: -0.498 local terms energy: -369.116504 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -80.013 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -77.833 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1061.252880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.252880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.052880 (E_RNA) where: Base-Base interactions energy: -550.871 where: short stacking energy: -267.210 Base-Backbone interact. energy: -0.718 local terms energy: -349.463951 where: bonds (distance) C4'-P energy: -78.478 bonds (distance) P-C4' energy: -83.884 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1073.759903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.759903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.159903 (E_RNA) where: Base-Base interactions energy: -605.847 where: short stacking energy: -280.162 Base-Backbone interact. energy: -0.100 local terms energy: -311.212708 where: bonds (distance) C4'-P energy: -67.937 bonds (distance) P-C4' energy: -65.999 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1038.420880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.420880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.220880 (E_RNA) where: Base-Base interactions energy: -558.442 where: short stacking energy: -271.807 Base-Backbone interact. energy: 2.945 local terms energy: -322.724412 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1664.204555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.204555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.204555 (E_RNA) where: Base-Base interactions energy: -1010.822 where: short stacking energy: -470.066 Base-Backbone interact. energy: -0.710 local terms energy: -481.672617 where: bonds (distance) C4'-P energy: -92.845 bonds (distance) P-C4' energy: -89.264 flat angles C4'-P-C4' energy: -97.425 flat angles P-C4'-P energy: -60.568 tors. eta vs tors. theta energy: -141.571 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1624.978352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.978352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.178352 (E_RNA) where: Base-Base interactions energy: -948.650 where: short stacking energy: -452.476 Base-Backbone interact. energy: -0.311 local terms energy: -476.217092 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -88.628 flat angles C4'-P-C4' energy: -95.918 flat angles P-C4'-P energy: -74.390 tors. eta vs tors. theta energy: -138.797 Dist. restrs. and SS energy: -199.800 (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: 216 Temperature: 1.000000 Total energy: -1551.374374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.374374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.574374 (E_RNA) where: Base-Base interactions energy: -910.606 where: short stacking energy: -428.133 Base-Backbone interact. energy: 0.101 local terms energy: -441.068753 where: bonds (distance) C4'-P energy: -72.867 bonds (distance) P-C4' energy: -87.293 flat angles C4'-P-C4' energy: -96.939 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -130.945 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1535.232487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.232487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.232487 (E_RNA) where: Base-Base interactions energy: -897.496 where: short stacking energy: -416.058 Base-Backbone interact. energy: -0.187 local terms energy: -448.550034 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -98.434 flat angles P-C4'-P energy: -71.817 tors. eta vs tors. theta energy: -121.569 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1499.324427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.324427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.124427 (E_RNA) where: Base-Base interactions energy: -883.803 where: short stacking energy: -426.097 Base-Backbone interact. energy: -0.998 local terms energy: -418.323352 where: bonds (distance) C4'-P energy: -67.073 bonds (distance) P-C4' energy: -76.457 flat angles C4'-P-C4' energy: -88.222 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -131.289 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1370.574283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.574283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.574283 (E_RNA) where: Base-Base interactions energy: -817.957 where: short stacking energy: -350.246 Base-Backbone interact. energy: 0.162 local terms energy: -381.779498 where: bonds (distance) C4'-P energy: -61.698 bonds (distance) P-C4' energy: -76.101 flat angles C4'-P-C4' energy: -78.560 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -104.472 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1154.590397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.590397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.590397 (E_RNA) where: Base-Base interactions energy: -629.112 where: short stacking energy: -315.365 Base-Backbone interact. energy: 1.605 local terms energy: -374.083095 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -83.357 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1059.705428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.705428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.305428 (E_RNA) where: Base-Base interactions energy: -536.131 where: short stacking energy: -253.644 Base-Backbone interact. energy: -1.610 local terms energy: -363.564113 where: bonds (distance) C4'-P energy: -83.790 bonds (distance) P-C4' energy: -83.535 flat angles C4'-P-C4' energy: -78.692 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1021.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.960798 (E_RNA) where: Base-Base interactions energy: -544.674 where: short stacking energy: -274.164 Base-Backbone interact. energy: 2.809 local terms energy: -336.095591 where: bonds (distance) C4'-P energy: -80.749 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1049.227359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.227359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.027359 (E_RNA) where: Base-Base interactions energy: -582.174 where: short stacking energy: -259.404 Base-Backbone interact. energy: -0.113 local terms energy: -306.740235 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1662.952333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.952333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.952333 (E_RNA) where: Base-Base interactions energy: -1012.000 where: short stacking energy: -470.858 Base-Backbone interact. energy: 0.364 local terms energy: -480.316596 where: bonds (distance) C4'-P energy: -91.016 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -105.015 flat angles P-C4'-P energy: -75.678 tors. eta vs tors. theta energy: -136.187 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1621.394856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.394856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.194856 (E_RNA) where: Base-Base interactions energy: -946.683 where: short stacking energy: -450.712 Base-Backbone interact. energy: -0.338 local terms energy: -478.173586 where: bonds (distance) C4'-P energy: -85.802 bonds (distance) P-C4' energy: -90.602 flat angles C4'-P-C4' energy: -94.019 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -139.679 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1559.400056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.400056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.200056 (E_RNA) where: Base-Base interactions energy: -917.365 where: short stacking energy: -437.677 Base-Backbone interact. energy: 0.238 local terms energy: -446.073133 where: bonds (distance) C4'-P energy: -78.016 bonds (distance) P-C4' energy: -75.290 flat angles C4'-P-C4' energy: -96.930 flat angles P-C4'-P energy: -65.765 tors. eta vs tors. theta energy: -130.073 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1502.300948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.300948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.100948 (E_RNA) where: Base-Base interactions energy: -873.324 where: short stacking energy: -402.309 Base-Backbone interact. energy: -1.223 local terms energy: -440.553008 where: bonds (distance) C4'-P energy: -87.822 bonds (distance) P-C4' energy: -86.082 flat angles C4'-P-C4' energy: -91.954 flat angles P-C4'-P energy: -57.991 tors. eta vs tors. theta energy: -116.704 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1445.539192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.539192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.339192 (E_RNA) where: Base-Base interactions energy: -855.475 where: short stacking energy: -388.731 Base-Backbone interact. energy: 0.649 local terms energy: -403.512959 where: bonds (distance) C4'-P energy: -79.750 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -87.182 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -115.282 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1380.425747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.425747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.425747 (E_RNA) where: Base-Base interactions energy: -829.389 where: short stacking energy: -388.196 Base-Backbone interact. energy: -2.396 local terms energy: -386.640498 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -90.954 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -116.061 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1145.900952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.900952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.300952 (E_RNA) where: Base-Base interactions energy: -608.642 where: short stacking energy: -292.583 Base-Backbone interact. energy: 1.936 local terms energy: -382.595052 where: bonds (distance) C4'-P energy: -72.276 bonds (distance) P-C4' energy: -80.288 flat angles C4'-P-C4' energy: -96.360 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -85.062 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1051.150964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.750964 (E_RNA) where: Base-Base interactions energy: -540.423 where: short stacking energy: -246.177 Base-Backbone interact. energy: -3.431 local terms energy: -348.896763 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -78.913 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1011.437830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.437830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.037830 (E_RNA) where: Base-Base interactions energy: -511.837 where: short stacking energy: -243.264 Base-Backbone interact. energy: -1.087 local terms energy: -340.113455 where: bonds (distance) C4'-P energy: -76.269 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1029.031308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.031308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.031308 (E_RNA) where: Base-Base interactions energy: -568.731 where: short stacking energy: -256.274 Base-Backbone interact. energy: -1.745 local terms energy: -296.556199 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1666.051082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.051082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.851082 (E_RNA) where: Base-Base interactions energy: -1019.399 where: short stacking energy: -456.940 Base-Backbone interact. energy: -0.729 local terms energy: -476.723281 where: bonds (distance) C4'-P energy: -84.746 bonds (distance) P-C4' energy: -90.757 flat angles C4'-P-C4' energy: -100.889 flat angles P-C4'-P energy: -64.620 tors. eta vs tors. theta energy: -135.711 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1622.352618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.352618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.752618 (E_RNA) where: Base-Base interactions energy: -957.189 where: short stacking energy: -440.501 Base-Backbone interact. energy: -0.410 local terms energy: -463.154095 where: bonds (distance) C4'-P energy: -79.307 bonds (distance) P-C4' energy: -83.727 flat angles C4'-P-C4' energy: -95.081 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -146.245 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1547.855579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.855579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.455579 (E_RNA) where: Base-Base interactions energy: -901.783 where: short stacking energy: -435.427 Base-Backbone interact. energy: 2.267 local terms energy: -453.938859 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -83.600 flat angles C4'-P-C4' energy: -96.517 flat angles P-C4'-P energy: -64.776 tors. eta vs tors. theta energy: -128.426 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1495.439074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.439074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.239074 (E_RNA) where: Base-Base interactions energy: -892.743 where: short stacking energy: -401.891 Base-Backbone interact. energy: -0.731 local terms energy: -414.765745 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -90.770 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -113.093 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1441.730023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.730023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.930023 (E_RNA) where: Base-Base interactions energy: -882.225 where: short stacking energy: -390.013 Base-Backbone interact. energy: -1.528 local terms energy: -394.177239 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -79.500 flat angles C4'-P-C4' energy: -85.101 flat angles P-C4'-P energy: -57.506 tors. eta vs tors. theta energy: -105.074 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1407.434000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.434000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.434000 (E_RNA) where: Base-Base interactions energy: -793.633 where: short stacking energy: -377.316 Base-Backbone interact. energy: -1.048 local terms energy: -414.753170 where: bonds (distance) C4'-P energy: -73.117 bonds (distance) P-C4' energy: -78.440 flat angles C4'-P-C4' energy: -93.002 flat angles P-C4'-P energy: -58.324 tors. eta vs tors. theta energy: -111.871 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1155.741213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.741213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.541213 (E_RNA) where: Base-Base interactions energy: -639.300 where: short stacking energy: -319.948 Base-Backbone interact. energy: 2.565 local terms energy: -358.806914 where: bonds (distance) C4'-P energy: -74.249 bonds (distance) P-C4' energy: -72.236 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1070.676676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.676676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.476676 (E_RNA) where: Base-Base interactions energy: -579.940 where: short stacking energy: -268.697 Base-Backbone interact. energy: -1.312 local terms energy: -329.224914 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -90.073 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1034.995651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.995651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.395651 (E_RNA) where: Base-Base interactions energy: -592.469 where: short stacking energy: -280.360 Base-Backbone interact. energy: -0.271 local terms energy: -294.655757 where: bonds (distance) C4'-P energy: -67.429 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -978.475282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.475282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.475282 (E_RNA) where: Base-Base interactions energy: -520.525 where: short stacking energy: -229.182 Base-Backbone interact. energy: -1.360 local terms energy: -303.590198 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -82.125 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1663.304934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.304934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.104934 (E_RNA) where: Base-Base interactions energy: -999.054 where: short stacking energy: -486.359 Base-Backbone interact. energy: -0.558 local terms energy: -485.493857 where: bonds (distance) C4'-P energy: -87.732 bonds (distance) P-C4' energy: -89.774 flat angles C4'-P-C4' energy: -93.620 flat angles P-C4'-P energy: -68.230 tors. eta vs tors. theta energy: -146.139 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1618.947442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.947442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.947442 (E_RNA) where: Base-Base interactions energy: -959.884 where: short stacking energy: -430.380 Base-Backbone interact. energy: -1.618 local terms energy: -459.444889 where: bonds (distance) C4'-P energy: -79.697 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -93.238 flat angles P-C4'-P energy: -74.471 tors. eta vs tors. theta energy: -136.068 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1521.814947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.814947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.414947 (E_RNA) where: Base-Base interactions energy: -889.485 where: short stacking energy: -416.291 Base-Backbone interact. energy: -0.666 local terms energy: -437.264189 where: bonds (distance) C4'-P energy: -78.023 bonds (distance) P-C4' energy: -90.064 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -122.984 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1471.783003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.783003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.983003 (E_RNA) where: Base-Base interactions energy: -877.417 where: short stacking energy: -413.210 Base-Backbone interact. energy: -0.885 local terms energy: -420.681335 where: bonds (distance) C4'-P energy: -84.984 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -97.926 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -118.628 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1474.428981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.428981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.828981 (E_RNA) where: Base-Base interactions energy: -875.032 where: short stacking energy: -369.860 Base-Backbone interact. energy: -1.381 local terms energy: -405.415314 where: bonds (distance) C4'-P energy: -86.738 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -72.988 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -112.308 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1436.477960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.477960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.277960 (E_RNA) where: Base-Base interactions energy: -832.579 where: short stacking energy: -397.595 Base-Backbone interact. energy: -0.448 local terms energy: -407.250746 where: bonds (distance) C4'-P energy: -75.993 bonds (distance) P-C4' energy: -78.558 flat angles C4'-P-C4' energy: -83.761 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -119.473 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1146.882707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.882707 (E_RNA) where: Base-Base interactions energy: -635.095 where: short stacking energy: -316.849 Base-Backbone interact. energy: 0.945 local terms energy: -350.732595 where: bonds (distance) C4'-P energy: -65.927 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -81.934 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1106.633183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.633183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.633183 (E_RNA) where: Base-Base interactions energy: -598.956 where: short stacking energy: -294.861 Base-Backbone interact. energy: -1.617 local terms energy: -344.060632 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -73.687 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1028.165855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.165855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.965855 (E_RNA) where: Base-Base interactions energy: -568.848 where: short stacking energy: -259.595 Base-Backbone interact. energy: -0.143 local terms energy: -298.975222 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1011.862724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.862724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.462724 (E_RNA) where: Base-Base interactions energy: -559.023 where: short stacking energy: -236.432 Base-Backbone interact. energy: 1.276 local terms energy: -295.715237 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -77.790 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1671.467426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.467426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.067426 (E_RNA) where: Base-Base interactions energy: -1026.786 where: short stacking energy: -463.323 Base-Backbone interact. energy: -0.697 local terms energy: -467.585129 where: bonds (distance) C4'-P energy: -75.082 bonds (distance) P-C4' energy: -95.346 flat angles C4'-P-C4' energy: -99.805 flat angles P-C4'-P energy: -64.478 tors. eta vs tors. theta energy: -132.875 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1671.827363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.827363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.027363 (E_RNA) where: Base-Base interactions energy: -974.233 where: short stacking energy: -453.802 Base-Backbone interact. energy: 1.409 local terms energy: -499.203875 where: bonds (distance) C4'-P energy: -90.469 bonds (distance) P-C4' energy: -99.080 flat angles C4'-P-C4' energy: -99.740 flat angles P-C4'-P energy: -64.032 tors. eta vs tors. theta energy: -145.882 Dist. restrs. and SS energy: -199.800 (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: 220 Temperature: 1.000000 Total energy: -1494.715723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.715723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.115723 (E_RNA) where: Base-Base interactions energy: -869.697 where: short stacking energy: -407.498 Base-Backbone interact. energy: -1.195 local terms energy: -431.223148 where: bonds (distance) C4'-P energy: -75.474 bonds (distance) P-C4' energy: -70.640 flat angles C4'-P-C4' energy: -100.377 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -120.086 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1496.650467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.650467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.850467 (E_RNA) where: Base-Base interactions energy: -885.159 where: short stacking energy: -431.970 Base-Backbone interact. energy: -3.231 local terms energy: -435.461016 where: bonds (distance) C4'-P energy: -82.680 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -101.091 flat angles P-C4'-P energy: -60.716 tors. eta vs tors. theta energy: -129.684 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1481.550539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.550539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.750539 (E_RNA) where: Base-Base interactions energy: -872.196 where: short stacking energy: -406.759 Base-Backbone interact. energy: -2.919 local terms energy: -415.635928 where: bonds (distance) C4'-P energy: -77.220 bonds (distance) P-C4' energy: -72.000 flat angles C4'-P-C4' energy: -95.167 flat angles P-C4'-P energy: -51.592 tors. eta vs tors. theta energy: -119.657 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1432.639507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.639507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.439507 (E_RNA) where: Base-Base interactions energy: -860.550 where: short stacking energy: -381.823 Base-Backbone interact. energy: -0.402 local terms energy: -393.487470 where: bonds (distance) C4'-P energy: -70.751 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -87.052 flat angles P-C4'-P energy: -62.911 tors. eta vs tors. theta energy: -109.116 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1123.442772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.442772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.642772 (E_RNA) where: Base-Base interactions energy: -582.661 where: short stacking energy: -285.810 Base-Backbone interact. energy: -3.207 local terms energy: -373.775116 where: bonds (distance) C4'-P energy: -78.971 bonds (distance) P-C4' energy: -79.680 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1142.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.894443 (E_RNA) where: Base-Base interactions energy: -620.011 where: short stacking energy: -289.128 Base-Backbone interact. energy: -0.910 local terms energy: -360.973394 where: bonds (distance) C4'-P energy: -83.115 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -89.313 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1029.825323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.825323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.025323 (E_RNA) where: Base-Base interactions energy: -543.312 where: short stacking energy: -256.186 Base-Backbone interact. energy: -2.303 local terms energy: -320.410323 where: bonds (distance) C4'-P energy: -76.229 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -974.080623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.080623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.880623 (E_RNA) where: Base-Base interactions energy: -541.827 where: short stacking energy: -217.311 Base-Backbone interact. energy: -1.683 local terms energy: -279.369820 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -73.149 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1665.045682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.045682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.445682 (E_RNA) where: Base-Base interactions energy: -1002.161 where: short stacking energy: -446.785 Base-Backbone interact. energy: -2.604 local terms energy: -485.680928 where: bonds (distance) C4'-P energy: -91.394 bonds (distance) P-C4' energy: -82.556 flat angles C4'-P-C4' energy: -103.560 flat angles P-C4'-P energy: -73.079 tors. eta vs tors. theta energy: -135.093 Dist. restrs. and SS energy: -174.600 (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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1630.476882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.476882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.276882 (E_RNA) where: Base-Base interactions energy: -966.327 where: short stacking energy: -453.872 Base-Backbone interact. energy: 0.618 local terms energy: -468.568619 where: bonds (distance) C4'-P energy: -84.095 bonds (distance) P-C4' energy: -81.946 flat angles C4'-P-C4' energy: -96.874 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -140.503 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1501.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.047467 (E_RNA) where: Base-Base interactions energy: -878.322 where: short stacking energy: -393.317 Base-Backbone interact. energy: -0.446 local terms energy: -433.280095 where: bonds (distance) C4'-P energy: -75.200 bonds (distance) P-C4' energy: -82.824 flat angles C4'-P-C4' energy: -87.507 flat angles P-C4'-P energy: -68.746 tors. eta vs tors. theta energy: -119.003 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1499.926819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.926819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.526819 (E_RNA) where: Base-Base interactions energy: -890.344 where: short stacking energy: -410.960 Base-Backbone interact. energy: -2.531 local terms energy: -439.652129 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -81.564 flat angles C4'-P-C4' energy: -99.350 flat angles P-C4'-P energy: -70.961 tors. eta vs tors. theta energy: -121.745 Dist. restrs. and SS energy: -167.400 (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: 221 Temperature: 1.100000 Total energy: -1452.183130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.183130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.183130 (E_RNA) where: Base-Base interactions energy: -818.697 where: short stacking energy: -387.866 Base-Backbone interact. energy: -0.961 local terms energy: -434.525375 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -98.191 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -126.901 Dist. restrs. and SS energy: -198.000 (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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1436.850309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.850309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.050309 (E_RNA) where: Base-Base interactions energy: -855.396 where: short stacking energy: -404.972 Base-Backbone interact. energy: -3.465 local terms energy: -396.189642 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -116.201 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1147.088049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.088049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.488049 (E_RNA) where: Base-Base interactions energy: -627.708 where: short stacking energy: -307.109 Base-Backbone interact. energy: -1.306 local terms energy: -352.473521 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -82.103 flat angles P-C4'-P energy: -54.684 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1124.009746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.009746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.209746 (E_RNA) where: Base-Base interactions energy: -607.365 where: short stacking energy: -283.692 Base-Backbone interact. energy: -1.030 local terms energy: -351.814628 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -70.640 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -54.265 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1013.911745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.911745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.111745 (E_RNA) where: Base-Base interactions energy: -543.525 where: short stacking energy: -261.989 Base-Backbone interact. energy: 1.436 local terms energy: -317.022157 where: bonds (distance) C4'-P energy: -71.426 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -71.835 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -977.443173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.443173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.843173 (E_RNA) where: Base-Base interactions energy: -528.606 where: short stacking energy: -257.998 Base-Backbone interact. energy: -0.464 local terms energy: -291.773265 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1671.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.591595 (E_RNA) where: Base-Base interactions energy: -1007.000 where: short stacking energy: -456.712 Base-Backbone interact. energy: -0.096 local terms energy: -495.495187 where: bonds (distance) C4'-P energy: -83.681 bonds (distance) P-C4' energy: -93.506 flat angles C4'-P-C4' energy: -103.472 flat angles P-C4'-P energy: -68.933 tors. eta vs tors. theta energy: -145.903 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1638.260078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.260078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.660078 (E_RNA) where: Base-Base interactions energy: -979.522 where: short stacking energy: -439.588 Base-Backbone interact. energy: -0.017 local terms energy: -457.121282 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -78.064 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -133.595 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1522.224025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.224025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.224025 (E_RNA) where: Base-Base interactions energy: -900.531 where: short stacking energy: -409.244 Base-Backbone interact. energy: -1.779 local terms energy: -430.914141 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -77.206 flat angles C4'-P-C4' energy: -88.416 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -125.951 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1485.793994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.793994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.193994 (E_RNA) where: Base-Base interactions energy: -878.972 where: short stacking energy: -420.256 Base-Backbone interact. energy: 2.493 local terms energy: -443.715370 where: bonds (distance) C4'-P energy: -75.989 bonds (distance) P-C4' energy: -80.023 flat angles C4'-P-C4' energy: -102.770 flat angles P-C4'-P energy: -60.119 tors. eta vs tors. theta energy: -124.815 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1457.544615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.544615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.944615 (E_RNA) where: Base-Base interactions energy: -838.551 where: short stacking energy: -386.573 Base-Backbone interact. energy: 0.413 local terms energy: -417.806339 where: bonds (distance) C4'-P energy: -73.031 bonds (distance) P-C4' energy: -83.572 flat angles C4'-P-C4' energy: -91.444 flat angles P-C4'-P energy: -56.904 tors. eta vs tors. theta energy: -112.855 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1444.138781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.138781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.738781 (E_RNA) where: Base-Base interactions energy: -838.842 where: short stacking energy: -398.102 Base-Backbone interact. energy: -2.186 local terms energy: -417.711262 where: bonds (distance) C4'-P energy: -69.222 bonds (distance) P-C4' energy: -77.461 flat angles C4'-P-C4' energy: -96.002 flat angles P-C4'-P energy: -55.739 tors. eta vs tors. theta energy: -119.287 Dist. restrs. and SS energy: -185.400 (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: 222 Temperature: 1.200000 Total energy: -1159.004377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.004377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.004377 (E_RNA) where: Base-Base interactions energy: -658.774 where: short stacking energy: -307.892 Base-Backbone interact. energy: -0.033 local terms energy: -338.197128 where: bonds (distance) C4'-P energy: -74.866 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1101.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.994312 (E_RNA) where: Base-Base interactions energy: -576.828 where: short stacking energy: -283.368 Base-Backbone interact. energy: 1.393 local terms energy: -362.559286 where: bonds (distance) C4'-P energy: -72.867 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1034.404852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.404852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.004852 (E_RNA) where: Base-Base interactions energy: -556.391 where: short stacking energy: -263.226 Base-Backbone interact. energy: -0.466 local terms energy: -319.147350 where: bonds (distance) C4'-P energy: -65.128 bonds (distance) P-C4' energy: -80.853 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -929.357718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.357718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.957718 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -203.227 Base-Backbone interact. energy: 1.275 local terms energy: -285.172602 where: bonds (distance) C4'-P energy: -72.566 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -49.016 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1666.958109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.958109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.758109 (E_RNA) where: Base-Base interactions energy: -987.740 where: short stacking energy: -448.482 Base-Backbone interact. energy: -2.227 local terms energy: -498.791179 where: bonds (distance) C4'-P energy: -95.200 bonds (distance) P-C4' energy: -90.261 flat angles C4'-P-C4' energy: -106.093 flat angles P-C4'-P energy: -65.812 tors. eta vs tors. theta energy: -141.425 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1643.606367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.606367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.806367 (E_RNA) where: Base-Base interactions energy: -974.464 where: short stacking energy: -445.099 Base-Backbone interact. energy: -1.368 local terms energy: -467.974710 where: bonds (distance) C4'-P energy: -88.610 bonds (distance) P-C4' energy: -74.211 flat angles C4'-P-C4' energy: -98.110 flat angles P-C4'-P energy: -69.812 tors. eta vs tors. theta energy: -137.232 Dist. restrs. and SS energy: -199.800 (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: 223 Temperature: 1.000000 Total energy: -1527.028249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.028249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.228249 (E_RNA) where: Base-Base interactions energy: -875.597 where: short stacking energy: -401.395 Base-Backbone interact. energy: -0.860 local terms energy: -459.771494 where: bonds (distance) C4'-P energy: -85.500 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -100.483 flat angles P-C4'-P energy: -71.497 tors. eta vs tors. theta energy: -126.846 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1516.927955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.927955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.927955 (E_RNA) where: Base-Base interactions energy: -899.840 where: short stacking energy: -413.827 Base-Backbone interact. energy: -1.828 local terms energy: -444.260041 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -82.279 flat angles C4'-P-C4' energy: -94.216 flat angles P-C4'-P energy: -67.371 tors. eta vs tors. theta energy: -125.679 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1495.541792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.541792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.141792 (E_RNA) where: Base-Base interactions energy: -845.107 where: short stacking energy: -414.574 Base-Backbone interact. energy: 0.052 local terms energy: -456.087254 where: bonds (distance) C4'-P energy: -89.138 bonds (distance) P-C4' energy: -88.267 flat angles C4'-P-C4' energy: -93.966 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -125.226 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1416.740330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.740330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.540330 (E_RNA) where: Base-Base interactions energy: -826.108 where: short stacking energy: -375.168 Base-Backbone interact. energy: -0.642 local terms energy: -402.789758 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -91.558 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -112.748 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1169.183426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.183426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.383426 (E_RNA) where: Base-Base interactions energy: -649.941 where: short stacking energy: -299.929 Base-Backbone interact. energy: -0.787 local terms energy: -354.656181 where: bonds (distance) C4'-P energy: -69.388 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -76.953 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: -163.800 (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: 223 Temperature: 1.250000 Total energy: -1085.273558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.273558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.073558 (E_RNA) where: Base-Base interactions energy: -590.519 where: short stacking energy: -282.773 Base-Backbone interact. energy: -1.982 local terms energy: -332.572937 where: bonds (distance) C4'-P energy: -71.478 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -76.277 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1001.834211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.834211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.034211 (E_RNA) where: Base-Base interactions energy: -552.610 where: short stacking energy: -234.136 Base-Backbone interact. energy: -0.921 local terms energy: -293.503848 where: bonds (distance) C4'-P energy: -77.271 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -936.337774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.337774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.137774 (E_RNA) where: Base-Base interactions energy: -500.464 where: short stacking energy: -226.898 Base-Backbone interact. energy: 2.949 local terms energy: -287.622374 where: bonds (distance) C4'-P energy: -64.313 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -76.015 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1663.523359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.523359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.923359 (E_RNA) where: Base-Base interactions energy: -1023.012 where: short stacking energy: -463.166 Base-Backbone interact. energy: -1.540 local terms energy: -464.371232 where: bonds (distance) C4'-P energy: -75.984 bonds (distance) P-C4' energy: -84.156 flat angles C4'-P-C4' energy: -100.437 flat angles P-C4'-P energy: -63.105 tors. eta vs tors. theta energy: -140.689 Dist. restrs. and SS energy: -174.600 (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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1632.348611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.348611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.748611 (E_RNA) where: Base-Base interactions energy: -966.688 where: short stacking energy: -445.799 Base-Backbone interact. energy: -0.567 local terms energy: -472.493836 where: bonds (distance) C4'-P energy: -82.550 bonds (distance) P-C4' energy: -81.986 flat angles C4'-P-C4' energy: -98.821 flat angles P-C4'-P energy: -76.063 tors. eta vs tors. theta energy: -133.074 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1564.958239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.958239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.558239 (E_RNA) where: Base-Base interactions energy: -938.572 where: short stacking energy: -431.848 Base-Backbone interact. energy: -1.119 local terms energy: -430.866376 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -71.459 flat angles C4'-P-C4' energy: -95.122 flat angles P-C4'-P energy: -66.625 tors. eta vs tors. theta energy: -125.276 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1470.354132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.354132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.154132 (E_RNA) where: Base-Base interactions energy: -873.904 where: short stacking energy: -381.022 Base-Backbone interact. energy: -3.330 local terms energy: -423.920297 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -92.112 flat angles C4'-P-C4' energy: -99.398 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -112.175 Dist. restrs. and SS energy: -169.200 (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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1445.090920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.090920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.890920 (E_RNA) where: Base-Base interactions energy: -847.295 where: short stacking energy: -393.693 Base-Backbone interact. energy: -1.292 local terms energy: -400.303764 where: bonds (distance) C4'-P energy: -73.450 bonds (distance) P-C4' energy: -84.723 flat angles C4'-P-C4' energy: -91.320 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -111.443 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1418.243442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.243442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.843442 (E_RNA) where: Base-Base interactions energy: -795.512 where: short stacking energy: -361.491 Base-Backbone interact. energy: -1.570 local terms energy: -426.761170 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -79.201 flat angles C4'-P-C4' energy: -90.849 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -116.558 Dist. restrs. and SS energy: -194.400 (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: 224 Temperature: 1.200000 Total energy: -1168.116596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.116596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.316596 (E_RNA) where: Base-Base interactions energy: -638.567 where: short stacking energy: -319.385 Base-Backbone interact. energy: -2.197 local terms energy: -372.552197 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -74.795 flat angles C4'-P-C4' energy: -93.956 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: -154.800 (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: 224 Temperature: 1.250000 Total energy: -1062.432609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.432609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.632609 (E_RNA) where: Base-Base interactions energy: -554.886 where: short stacking energy: -255.933 Base-Backbone interact. energy: 0.513 local terms energy: -344.259769 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -87.190 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -58.409 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -974.755924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.755924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.355924 (E_RNA) where: Base-Base interactions energy: -499.485 where: short stacking energy: -224.609 Base-Backbone interact. energy: -1.529 local terms energy: -315.342266 where: bonds (distance) C4'-P energy: -70.648 bonds (distance) P-C4' energy: -78.659 flat angles C4'-P-C4' energy: -80.236 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -981.306820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.306820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.506820 (E_RNA) where: Base-Base interactions energy: -523.940 where: short stacking energy: -241.658 Base-Backbone interact. energy: 1.143 local terms energy: -303.709801 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1654.067262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.067262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.067262 (E_RNA) where: Base-Base interactions energy: -1010.517 where: short stacking energy: -445.955 Base-Backbone interact. energy: -4.150 local terms energy: -468.400228 where: bonds (distance) C4'-P energy: -83.891 bonds (distance) P-C4' energy: -90.669 flat angles C4'-P-C4' energy: -102.604 flat angles P-C4'-P energy: -58.814 tors. eta vs tors. theta energy: -132.422 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1631.840861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.840861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.040861 (E_RNA) where: Base-Base interactions energy: -964.370 where: short stacking energy: -431.076 Base-Backbone interact. energy: -1.201 local terms energy: -466.470058 where: bonds (distance) C4'-P energy: -92.953 bonds (distance) P-C4' energy: -81.670 flat angles C4'-P-C4' energy: -92.303 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -135.173 Dist. restrs. and SS energy: -199.800 (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: 225 Temperature: 1.000000 Total energy: -1543.865463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.865463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.065463 (E_RNA) where: Base-Base interactions energy: -890.120 where: short stacking energy: -434.294 Base-Backbone interact. energy: -0.628 local terms energy: -453.317417 where: bonds (distance) C4'-P energy: -83.989 bonds (distance) P-C4' energy: -86.395 flat angles C4'-P-C4' energy: -97.169 flat angles P-C4'-P energy: -58.613 tors. eta vs tors. theta energy: -127.152 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1462.691135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.691135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.491135 (E_RNA) where: Base-Base interactions energy: -873.018 where: short stacking energy: -372.331 Base-Backbone interact. energy: 0.581 local terms energy: -430.053908 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -78.913 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -70.864 tors. eta vs tors. theta energy: -123.244 Dist. restrs. and SS energy: -160.200 (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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1485.349607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.349607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.949607 (E_RNA) where: Base-Base interactions energy: -866.408 where: short stacking energy: -411.154 Base-Backbone interact. energy: -0.700 local terms energy: -423.841791 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -86.933 flat angles P-C4'-P energy: -68.756 tors. eta vs tors. theta energy: -125.801 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1462.576939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.576939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.376939 (E_RNA) where: Base-Base interactions energy: -853.460 where: short stacking energy: -425.252 Base-Backbone interact. energy: -1.233 local terms energy: -411.684380 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -90.013 flat angles P-C4'-P energy: -57.209 tors. eta vs tors. theta energy: -133.933 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1148.214779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.214779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.014779 (E_RNA) where: Base-Base interactions energy: -639.186 where: short stacking energy: -319.284 Base-Backbone interact. energy: -0.906 local terms energy: -347.922868 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -86.150 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -91.780 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1095.608111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.608111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.208111 (E_RNA) where: Base-Base interactions energy: -601.063 where: short stacking energy: -276.615 Base-Backbone interact. energy: -1.000 local terms energy: -344.145835 where: bonds (distance) C4'-P energy: -77.916 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -74.537 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1002.198676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.198676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.798676 (E_RNA) where: Base-Base interactions energy: -520.997 where: short stacking energy: -248.847 Base-Backbone interact. energy: -1.166 local terms energy: -321.635521 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -78.039 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -992.189851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.189851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.389851 (E_RNA) where: Base-Base interactions energy: -529.851 where: short stacking energy: -237.745 Base-Backbone interact. energy: -2.566 local terms energy: -304.972869 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1660.630216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.630216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.230216 (E_RNA) where: Base-Base interactions energy: -1020.119 where: short stacking energy: -450.031 Base-Backbone interact. energy: 2.467 local terms energy: -466.578025 where: bonds (distance) C4'-P energy: -84.366 bonds (distance) P-C4' energy: -84.266 flat angles C4'-P-C4' energy: -97.445 flat angles P-C4'-P energy: -67.569 tors. eta vs tors. theta energy: -132.932 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1631.852811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.852811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.452811 (E_RNA) where: Base-Base interactions energy: -983.925 where: short stacking energy: -453.692 Base-Backbone interact. energy: 0.392 local terms energy: -453.920225 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -83.386 flat angles C4'-P-C4' energy: -89.929 flat angles P-C4'-P energy: -61.650 tors. eta vs tors. theta energy: -146.949 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1574.181725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.181725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.781725 (E_RNA) where: Base-Base interactions energy: -941.160 where: short stacking energy: -431.195 Base-Backbone interact. energy: -0.688 local terms energy: -437.934212 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -93.927 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -133.034 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1456.854417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.854417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.054417 (E_RNA) where: Base-Base interactions energy: -837.041 where: short stacking energy: -377.569 Base-Backbone interact. energy: -3.859 local terms energy: -443.154275 where: bonds (distance) C4'-P energy: -78.543 bonds (distance) P-C4' energy: -87.742 flat angles C4'-P-C4' energy: -92.194 flat angles P-C4'-P energy: -64.589 tors. eta vs tors. theta energy: -120.086 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1479.223511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.223511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.423511 (E_RNA) where: Base-Base interactions energy: -853.599 where: short stacking energy: -401.125 Base-Backbone interact. energy: -0.667 local terms energy: -434.157694 where: bonds (distance) C4'-P energy: -71.583 bonds (distance) P-C4' energy: -82.505 flat angles C4'-P-C4' energy: -91.713 flat angles P-C4'-P energy: -62.140 tors. eta vs tors. theta energy: -126.216 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1428.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.415293 (E_RNA) where: Base-Base interactions energy: -811.493 where: short stacking energy: -388.046 Base-Backbone interact. energy: -1.249 local terms energy: -415.673212 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -87.936 flat angles C4'-P-C4' energy: -86.722 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -118.831 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1183.758788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.758788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.158788 (E_RNA) where: Base-Base interactions energy: -643.796 where: short stacking energy: -305.657 Base-Backbone interact. energy: -2.397 local terms energy: -371.965641 where: bonds (distance) C4'-P energy: -69.860 bonds (distance) P-C4' energy: -78.804 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -98.975 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1045.302778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.302778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.502778 (E_RNA) where: Base-Base interactions energy: -546.942 where: short stacking energy: -248.462 Base-Backbone interact. energy: -1.592 local terms energy: -332.969451 where: bonds (distance) C4'-P energy: -75.447 bonds (distance) P-C4' energy: -81.520 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -988.569406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.569406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.969406 (E_RNA) where: Base-Base interactions energy: -528.482 where: short stacking energy: -252.856 Base-Backbone interact. energy: -2.710 local terms energy: -300.777557 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -997.190883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.190883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.990883 (E_RNA) where: Base-Base interactions energy: -531.249 where: short stacking energy: -223.685 Base-Backbone interact. energy: -1.380 local terms energy: -313.361832 where: bonds (distance) C4'-P energy: -71.310 bonds (distance) P-C4' energy: -74.596 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1647.175087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.175087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.375087 (E_RNA) where: Base-Base interactions energy: -1019.135 where: short stacking energy: -470.103 Base-Backbone interact. energy: 0.340 local terms energy: -455.579327 where: bonds (distance) C4'-P energy: -76.651 bonds (distance) P-C4' energy: -85.090 flat angles C4'-P-C4' energy: -98.355 flat angles P-C4'-P energy: -60.682 tors. eta vs tors. theta energy: -134.802 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1638.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.374556 (E_RNA) where: Base-Base interactions energy: -952.157 where: short stacking energy: -458.250 Base-Backbone interact. energy: -1.163 local terms energy: -485.055290 where: bonds (distance) C4'-P energy: -94.984 bonds (distance) P-C4' energy: -89.750 flat angles C4'-P-C4' energy: -88.864 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -141.969 Dist. restrs. and SS energy: -199.800 (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: 227 Temperature: 1.000000 Total energy: -1550.942188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.942188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.142188 (E_RNA) where: Base-Base interactions energy: -922.558 where: short stacking energy: -415.042 Base-Backbone interact. energy: -1.207 local terms energy: -436.376585 where: bonds (distance) C4'-P energy: -77.831 bonds (distance) P-C4' energy: -84.154 flat angles C4'-P-C4' energy: -90.784 flat angles P-C4'-P energy: -69.101 tors. eta vs tors. theta energy: -114.507 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1543.079790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.079790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.479790 (E_RNA) where: Base-Base interactions energy: -897.767 where: short stacking energy: -420.999 Base-Backbone interact. energy: -0.892 local terms energy: -451.820907 where: bonds (distance) C4'-P energy: -76.484 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -95.998 flat angles P-C4'-P energy: -61.046 tors. eta vs tors. theta energy: -143.651 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1435.026318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.026318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.026318 (E_RNA) where: Base-Base interactions energy: -839.257 where: short stacking energy: -393.952 Base-Backbone interact. energy: -1.820 local terms energy: -422.949720 where: bonds (distance) C4'-P energy: -70.277 bonds (distance) P-C4' energy: -81.588 flat angles C4'-P-C4' energy: -95.708 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -124.663 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1393.548081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.548081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.948081 (E_RNA) where: Base-Base interactions energy: -813.270 where: short stacking energy: -377.736 Base-Backbone interact. energy: 0.989 local terms energy: -388.667231 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -85.565 flat angles P-C4'-P energy: -57.625 tors. eta vs tors. theta energy: -110.236 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1161.014543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.014543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.214543 (E_RNA) where: Base-Base interactions energy: -624.056 where: short stacking energy: -295.545 Base-Backbone interact. energy: -2.834 local terms energy: -370.324103 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -73.049 flat angles C4'-P-C4' energy: -85.464 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -91.609 Dist. restrs. and SS energy: -163.800 (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: 227 Temperature: 1.250000 Total energy: -1089.473991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.473991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.273991 (E_RNA) where: Base-Base interactions energy: -590.021 where: short stacking energy: -261.942 Base-Backbone interact. energy: -1.420 local terms energy: -346.832459 where: bonds (distance) C4'-P energy: -79.519 bonds (distance) P-C4' energy: -75.864 flat angles C4'-P-C4' energy: -79.404 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1010.075803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.075803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.475803 (E_RNA) where: Base-Base interactions energy: -545.101 where: short stacking energy: -235.504 Base-Backbone interact. energy: -0.924 local terms energy: -298.450472 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -71.526 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -981.279237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.279237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.879237 (E_RNA) where: Base-Base interactions energy: -516.879 where: short stacking energy: -243.877 Base-Backbone interact. energy: -0.650 local terms energy: -305.350455 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1681.488593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.488593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.488593 (E_RNA) where: Base-Base interactions energy: -1007.909 where: short stacking energy: -452.203 Base-Backbone interact. energy: 0.748 local terms energy: -476.327497 where: bonds (distance) C4'-P energy: -86.322 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -99.481 flat angles P-C4'-P energy: -65.070 tors. eta vs tors. theta energy: -133.808 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1612.006236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.006236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.206236 (E_RNA) where: Base-Base interactions energy: -989.286 where: short stacking energy: -448.172 Base-Backbone interact. energy: -1.449 local terms energy: -448.471953 where: bonds (distance) C4'-P energy: -82.588 bonds (distance) P-C4' energy: -82.261 flat angles C4'-P-C4' energy: -95.976 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -129.326 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1593.093728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.093728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.293728 (E_RNA) where: Base-Base interactions energy: -927.435 where: short stacking energy: -424.231 Base-Backbone interact. energy: 0.080 local terms energy: -465.939233 where: bonds (distance) C4'-P energy: -84.802 bonds (distance) P-C4' energy: -87.738 flat angles C4'-P-C4' energy: -95.820 flat angles P-C4'-P energy: -70.141 tors. eta vs tors. theta energy: -127.438 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1526.480744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.480744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.880744 (E_RNA) where: Base-Base interactions energy: -900.609 where: short stacking energy: -404.237 Base-Backbone interact. energy: -1.630 local terms energy: -422.642373 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -80.246 flat angles C4'-P-C4' energy: -84.745 flat angles P-C4'-P energy: -67.159 tors. eta vs tors. theta energy: -114.667 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1399.871771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.871771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.471771 (E_RNA) where: Base-Base interactions energy: -827.643 where: short stacking energy: -371.567 Base-Backbone interact. energy: -0.278 local terms energy: -404.550229 where: bonds (distance) C4'-P energy: -83.467 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -115.330 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1454.926118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.926118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.126118 (E_RNA) where: Base-Base interactions energy: -867.784 where: short stacking energy: -394.400 Base-Backbone interact. energy: -0.747 local terms energy: -386.594937 where: bonds (distance) C4'-P energy: -75.248 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -82.975 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -107.836 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1140.419885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.419885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.619885 (E_RNA) where: Base-Base interactions energy: -615.933 where: short stacking energy: -288.179 Base-Backbone interact. energy: -1.836 local terms energy: -358.850688 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -69.770 flat angles C4'-P-C4' energy: -91.572 flat angles P-C4'-P energy: -57.636 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -163.800 (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: 228 Temperature: 1.250000 Total energy: -1098.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.549747 (E_RNA) where: Base-Base interactions energy: -592.014 where: short stacking energy: -289.315 Base-Backbone interact. energy: 1.585 local terms energy: -348.120404 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1055.575436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.575436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.175436 (E_RNA) where: Base-Base interactions energy: -569.084 where: short stacking energy: -283.540 Base-Backbone interact. energy: -0.793 local terms energy: -327.298722 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -76.584 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -992.163347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.163347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.563347 (E_RNA) where: Base-Base interactions energy: -541.515 where: short stacking energy: -255.337 Base-Backbone interact. energy: 1.748 local terms energy: -304.796946 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -56.424 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1671.580200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.580200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.980200 (E_RNA) where: Base-Base interactions energy: -990.698 where: short stacking energy: -453.229 Base-Backbone interact. energy: -1.739 local terms energy: -486.543139 where: bonds (distance) C4'-P energy: -79.658 bonds (distance) P-C4' energy: -94.670 flat angles C4'-P-C4' energy: -95.329 flat angles P-C4'-P energy: -80.154 tors. eta vs tors. theta energy: -136.733 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1585.112043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.112043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.712043 (E_RNA) where: Base-Base interactions energy: -955.739 where: short stacking energy: -413.125 Base-Backbone interact. energy: -1.494 local terms energy: -451.479435 where: bonds (distance) C4'-P energy: -85.460 bonds (distance) P-C4' energy: -80.642 flat angles C4'-P-C4' energy: -92.683 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -130.022 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1579.407246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.407246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.807246 (E_RNA) where: Base-Base interactions energy: -945.111 where: short stacking energy: -448.410 Base-Backbone interact. energy: 0.468 local terms energy: -433.164566 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -79.986 flat angles C4'-P-C4' energy: -86.697 flat angles P-C4'-P energy: -63.873 tors. eta vs tors. theta energy: -132.473 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1483.216550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.216550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.616550 (E_RNA) where: Base-Base interactions energy: -883.688 where: short stacking energy: -419.655 Base-Backbone interact. energy: -2.227 local terms energy: -404.701011 where: bonds (distance) C4'-P energy: -80.239 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -86.251 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -121.559 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1372.636947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.636947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.836947 (E_RNA) where: Base-Base interactions energy: -810.591 where: short stacking energy: -361.942 Base-Backbone interact. energy: 1.547 local terms energy: -390.793652 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -80.180 flat angles C4'-P-C4' energy: -82.294 flat angles P-C4'-P energy: -62.667 tors. eta vs tors. theta energy: -103.652 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1454.884930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.884930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.884930 (E_RNA) where: Base-Base interactions energy: -860.667 where: short stacking energy: -385.099 Base-Backbone interact. energy: -0.074 local terms energy: -396.144097 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -89.718 flat angles P-C4'-P energy: -57.408 tors. eta vs tors. theta energy: -115.441 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1171.791542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.791542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.391542 (E_RNA) where: Base-Base interactions energy: -634.911 where: short stacking energy: -304.909 Base-Backbone interact. energy: -0.714 local terms energy: -377.766321 where: bonds (distance) C4'-P energy: -84.292 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -81.460 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -77.956 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1060.039485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.039485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.639485 (E_RNA) where: Base-Base interactions energy: -561.153 where: short stacking energy: -258.904 Base-Backbone interact. energy: -1.333 local terms energy: -339.153854 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -84.615 flat angles C4'-P-C4' energy: -74.864 flat angles P-C4'-P energy: -55.633 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1045.045173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.245173 (E_RNA) where: Base-Base interactions energy: -548.711 where: short stacking energy: -262.769 Base-Backbone interact. energy: -1.464 local terms energy: -331.070539 where: bonds (distance) C4'-P energy: -71.858 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -64.930 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1043.880511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.880511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.680511 (E_RNA) where: Base-Base interactions energy: -556.416 where: short stacking energy: -260.531 Base-Backbone interact. energy: -1.347 local terms energy: -325.917101 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -75.199 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1657.606425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.606425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.606425 (E_RNA) where: Base-Base interactions energy: -985.195 where: short stacking energy: -466.870 Base-Backbone interact. energy: -0.424 local terms energy: -473.987362 where: bonds (distance) C4'-P energy: -77.005 bonds (distance) P-C4' energy: -96.271 flat angles C4'-P-C4' energy: -96.972 flat angles P-C4'-P energy: -65.824 tors. eta vs tors. theta energy: -137.915 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1575.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.026906 (E_RNA) where: Base-Base interactions energy: -947.391 where: short stacking energy: -412.460 Base-Backbone interact. energy: -3.185 local terms energy: -453.451612 where: bonds (distance) C4'-P energy: -82.782 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -94.824 flat angles P-C4'-P energy: -61.844 tors. eta vs tors. theta energy: -128.053 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1563.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.613224 (E_RNA) where: Base-Base interactions energy: -931.403 where: short stacking energy: -427.466 Base-Backbone interact. energy: -0.850 local terms energy: -436.359984 where: bonds (distance) C4'-P energy: -69.072 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -89.373 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -125.238 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1475.416715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.416715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.416715 (E_RNA) where: Base-Base interactions energy: -886.134 where: short stacking energy: -383.921 Base-Backbone interact. energy: 0.646 local terms energy: -400.929391 where: bonds (distance) C4'-P energy: -83.252 bonds (distance) P-C4' energy: -84.060 flat angles C4'-P-C4' energy: -85.948 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -100.268 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1519.214407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.214407 (E_RNA) where: Base-Base interactions energy: -885.282 where: short stacking energy: -399.248 Base-Backbone interact. energy: -1.355 local terms energy: -434.577372 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -85.475 flat angles C4'-P-C4' energy: -91.270 flat angles P-C4'-P energy: -60.203 tors. eta vs tors. theta energy: -121.034 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1353.919997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.919997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.719997 (E_RNA) where: Base-Base interactions energy: -786.423 where: short stacking energy: -343.514 Base-Backbone interact. energy: -2.732 local terms energy: -395.564479 where: bonds (distance) C4'-P energy: -75.809 bonds (distance) P-C4' energy: -75.978 flat angles C4'-P-C4' energy: -89.378 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -102.337 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1156.761778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.761778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.561778 (E_RNA) where: Base-Base interactions energy: -628.026 where: short stacking energy: -295.106 Base-Backbone interact. energy: -0.620 local terms energy: -367.915993 where: bonds (distance) C4'-P energy: -80.555 bonds (distance) P-C4' energy: -77.533 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1063.367319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.367319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.367319 (E_RNA) where: Base-Base interactions energy: -563.410 where: short stacking energy: -261.358 Base-Backbone interact. energy: -1.540 local terms energy: -336.417309 where: bonds (distance) C4'-P energy: -75.908 bonds (distance) P-C4' energy: -77.629 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1084.510823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.510823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.710823 (E_RNA) where: Base-Base interactions energy: -625.443 where: short stacking energy: -295.315 Base-Backbone interact. energy: 1.819 local terms energy: -306.087139 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -69.334 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1022.799234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.799234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.399234 (E_RNA) where: Base-Base interactions energy: -577.929 where: short stacking energy: -279.575 Base-Backbone interact. energy: 1.780 local terms energy: -288.250345 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1664.517912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.517912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.717912 (E_RNA) where: Base-Base interactions energy: -997.576 where: short stacking energy: -465.562 Base-Backbone interact. energy: -0.632 local terms energy: -466.509504 where: bonds (distance) C4'-P energy: -80.094 bonds (distance) P-C4' energy: -90.509 flat angles C4'-P-C4' energy: -94.341 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -135.392 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1610.394913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.394913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.594913 (E_RNA) where: Base-Base interactions energy: -974.252 where: short stacking energy: -439.536 Base-Backbone interact. energy: -2.313 local terms energy: -461.029776 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -88.576 flat angles C4'-P-C4' energy: -94.207 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: -133.842 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1592.516401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.516401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.516401 (E_RNA) where: Base-Base interactions energy: -938.926 where: short stacking energy: -461.460 Base-Backbone interact. energy: -1.600 local terms energy: -453.989980 where: bonds (distance) C4'-P energy: -84.293 bonds (distance) P-C4' energy: -82.191 flat angles C4'-P-C4' energy: -94.510 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -140.420 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1563.913409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.513409 (E_RNA) where: Base-Base interactions energy: -938.105 where: short stacking energy: -413.386 Base-Backbone interact. energy: -0.689 local terms energy: -430.718972 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -88.630 flat angles P-C4'-P energy: -62.447 tors. eta vs tors. theta energy: -128.442 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1419.473064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.473064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.273064 (E_RNA) where: Base-Base interactions energy: -815.751 where: short stacking energy: -383.775 Base-Backbone interact. energy: 1.234 local terms energy: -417.756972 where: bonds (distance) C4'-P energy: -81.539 bonds (distance) P-C4' energy: -93.370 flat angles C4'-P-C4' energy: -79.768 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -117.791 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1364.136434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.136434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.936434 (E_RNA) where: Base-Base interactions energy: -793.381 where: short stacking energy: -368.388 Base-Backbone interact. energy: -0.138 local terms energy: -401.417703 where: bonds (distance) C4'-P energy: -76.547 bonds (distance) P-C4' energy: -71.541 flat angles C4'-P-C4' energy: -84.847 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -113.034 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1151.210647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.210647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.810647 (E_RNA) where: Base-Base interactions energy: -630.831 where: short stacking energy: -275.706 Base-Backbone interact. energy: 0.595 local terms energy: -362.574768 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -86.083 flat angles P-C4'-P energy: -55.225 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1124.980403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.980403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.180403 (E_RNA) where: Base-Base interactions energy: -614.035 where: short stacking energy: -285.178 Base-Backbone interact. energy: -0.985 local terms energy: -346.160057 where: bonds (distance) C4'-P energy: -70.592 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -86.422 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -979.323924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.323924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.323924 (E_RNA) where: Base-Base interactions energy: -505.708 where: short stacking energy: -212.763 Base-Backbone interact. energy: -1.313 local terms energy: -319.303012 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -75.783 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1007.628673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.628673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.628673 (E_RNA) where: Base-Base interactions energy: -560.641 where: short stacking energy: -260.863 Base-Backbone interact. energy: -1.399 local terms energy: -292.587880 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1669.243877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.243877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.443877 (E_RNA) where: Base-Base interactions energy: -996.628 where: short stacking energy: -461.691 Base-Backbone interact. energy: -1.354 local terms energy: -471.461423 where: bonds (distance) C4'-P energy: -82.992 bonds (distance) P-C4' energy: -91.287 flat angles C4'-P-C4' energy: -94.993 flat angles P-C4'-P energy: -64.038 tors. eta vs tors. theta energy: -138.151 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1612.009711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.009711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.409711 (E_RNA) where: Base-Base interactions energy: -961.543 where: short stacking energy: -420.290 Base-Backbone interact. energy: -2.665 local terms energy: -473.201209 where: bonds (distance) C4'-P energy: -84.354 bonds (distance) P-C4' energy: -91.848 flat angles C4'-P-C4' energy: -97.715 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -135.955 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1597.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.926741 (E_RNA) where: Base-Base interactions energy: -926.793 where: short stacking energy: -435.062 Base-Backbone interact. energy: 2.773 local terms energy: -476.906610 where: bonds (distance) C4'-P energy: -79.077 bonds (distance) P-C4' energy: -92.025 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -74.867 tors. eta vs tors. theta energy: -138.006 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1569.047607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.047607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.047607 (E_RNA) where: Base-Base interactions energy: -931.848 where: short stacking energy: -438.681 Base-Backbone interact. energy: -0.855 local terms energy: -438.344446 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -91.058 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -69.962 tors. eta vs tors. theta energy: -130.396 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1428.587710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.587710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.587710 (E_RNA) where: Base-Base interactions energy: -849.199 where: short stacking energy: -384.057 Base-Backbone interact. energy: 0.521 local terms energy: -381.908950 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -83.262 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -114.030 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1382.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.475205 (E_RNA) where: Base-Base interactions energy: -841.067 where: short stacking energy: -402.099 Base-Backbone interact. energy: 2.984 local terms energy: -377.391642 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -92.446 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -110.279 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1194.791445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.791445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.191445 (E_RNA) where: Base-Base interactions energy: -655.686 where: short stacking energy: -311.721 Base-Backbone interact. energy: -0.805 local terms energy: -381.700660 where: bonds (distance) C4'-P energy: -82.810 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -94.838 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1109.717347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.717347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.317347 (E_RNA) where: Base-Base interactions energy: -603.007 where: short stacking energy: -264.516 Base-Backbone interact. energy: -1.680 local terms energy: -337.629496 where: bonds (distance) C4'-P energy: -75.418 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -76.186 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -999.031815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.031815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.431815 (E_RNA) where: Base-Base interactions energy: -525.723 where: short stacking energy: -232.588 Base-Backbone interact. energy: -0.501 local terms energy: -316.208164 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -78.023 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1012.844185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.844185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.644185 (E_RNA) where: Base-Base interactions energy: -545.275 where: short stacking energy: -266.264 Base-Backbone interact. energy: 1.214 local terms energy: -308.582485 where: bonds (distance) C4'-P energy: -64.697 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -76.871 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1658.500993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.500993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.100993 (E_RNA) where: Base-Base interactions energy: -1006.814 where: short stacking energy: -455.973 Base-Backbone interact. energy: -2.436 local terms energy: -454.851473 where: bonds (distance) C4'-P energy: -79.098 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -94.980 flat angles P-C4'-P energy: -66.181 tors. eta vs tors. theta energy: -138.994 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1656.434751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.434751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.234751 (E_RNA) where: Base-Base interactions energy: -982.512 where: short stacking energy: -459.754 Base-Backbone interact. energy: -1.295 local terms energy: -476.427655 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -85.394 flat angles C4'-P-C4' energy: -99.559 flat angles P-C4'-P energy: -63.900 tors. eta vs tors. theta energy: -142.104 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1577.279961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.279961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.679961 (E_RNA) where: Base-Base interactions energy: -927.675 where: short stacking energy: -422.967 Base-Backbone interact. energy: -1.115 local terms energy: -473.890302 where: bonds (distance) C4'-P energy: -91.094 bonds (distance) P-C4' energy: -85.915 flat angles C4'-P-C4' energy: -99.524 flat angles P-C4'-P energy: -67.129 tors. eta vs tors. theta energy: -130.228 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1561.494063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.494063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.694063 (E_RNA) where: Base-Base interactions energy: -947.784 where: short stacking energy: -439.205 Base-Backbone interact. energy: -1.194 local terms energy: -412.715941 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -97.083 flat angles P-C4'-P energy: -54.870 tors. eta vs tors. theta energy: -125.399 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1452.889142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.889142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.489142 (E_RNA) where: Base-Base interactions energy: -839.412 where: short stacking energy: -392.631 Base-Backbone interact. energy: 1.007 local terms energy: -420.084608 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -91.864 flat angles P-C4'-P energy: -61.572 tors. eta vs tors. theta energy: -117.094 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1364.253568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.253568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.853568 (E_RNA) where: Base-Base interactions energy: -825.194 where: short stacking energy: -368.410 Base-Backbone interact. energy: 0.652 local terms energy: -381.311108 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -78.030 flat angles C4'-P-C4' energy: -88.729 flat angles P-C4'-P energy: -58.382 tors. eta vs tors. theta energy: -93.573 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1194.368664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.368664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.568664 (E_RNA) where: Base-Base interactions energy: -666.429 where: short stacking energy: -306.231 Base-Backbone interact. energy: -2.383 local terms energy: -361.756470 where: bonds (distance) C4'-P energy: -78.552 bonds (distance) P-C4' energy: -63.404 flat angles C4'-P-C4' energy: -79.519 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1091.183180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.183180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.383180 (E_RNA) where: Base-Base interactions energy: -587.782 where: short stacking energy: -272.312 Base-Backbone interact. energy: 0.039 local terms energy: -339.640185 where: bonds (distance) C4'-P energy: -73.676 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -974.388650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.388650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.188650 (E_RNA) where: Base-Base interactions energy: -513.476 where: short stacking energy: -234.126 Base-Backbone interact. energy: 1.842 local terms energy: -293.554171 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -81.999 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -993.049956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.049956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.649956 (E_RNA) where: Base-Base interactions energy: -520.002 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.271 local terms energy: -314.377450 where: bonds (distance) C4'-P energy: -63.062 bonds (distance) P-C4' energy: -74.414 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1654.313493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.313493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.513493 (E_RNA) where: Base-Base interactions energy: -989.176 where: short stacking energy: -455.810 Base-Backbone interact. energy: -0.484 local terms energy: -464.853622 where: bonds (distance) C4'-P energy: -82.462 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -88.393 flat angles P-C4'-P energy: -68.938 tors. eta vs tors. theta energy: -149.986 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1639.401553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.401553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.201553 (E_RNA) where: Base-Base interactions energy: -982.486 where: short stacking energy: -467.177 Base-Backbone interact. energy: -0.297 local terms energy: -460.417620 where: bonds (distance) C4'-P energy: -76.670 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -92.682 flat angles P-C4'-P energy: -68.114 tors. eta vs tors. theta energy: -143.464 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1623.012612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.012612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.412612 (E_RNA) where: Base-Base interactions energy: -975.833 where: short stacking energy: -448.186 Base-Backbone interact. energy: -0.836 local terms energy: -453.743601 where: bonds (distance) C4'-P energy: -89.369 bonds (distance) P-C4' energy: -75.944 flat angles C4'-P-C4' energy: -96.365 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -138.062 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1540.670872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.670872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.870872 (E_RNA) where: Base-Base interactions energy: -925.488 where: short stacking energy: -416.021 Base-Backbone interact. energy: 0.312 local terms energy: -442.695091 where: bonds (distance) C4'-P energy: -84.746 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -91.618 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -129.009 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1376.421922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.421922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.421922 (E_RNA) where: Base-Base interactions energy: -811.521 where: short stacking energy: -375.891 Base-Backbone interact. energy: -1.244 local terms energy: -392.657399 where: bonds (distance) C4'-P energy: -84.193 bonds (distance) P-C4' energy: -82.997 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -99.249 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1364.115904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.915904 (E_RNA) where: Base-Base interactions energy: -775.392 where: short stacking energy: -348.170 Base-Backbone interact. energy: 1.702 local terms energy: -394.225536 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -102.951 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1227.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.628104 (E_RNA) where: Base-Base interactions energy: -690.032 where: short stacking energy: -332.786 Base-Backbone interact. energy: -1.832 local terms energy: -382.763372 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -79.807 flat angles C4'-P-C4' energy: -92.299 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1067.366701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.366701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.566701 (E_RNA) where: Base-Base interactions energy: -581.994 where: short stacking energy: -273.827 Base-Backbone interact. energy: -2.940 local terms energy: -327.632438 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -84.349 flat angles C4'-P-C4' energy: -84.475 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -961.211537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.211537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.211537 (E_RNA) where: Base-Base interactions energy: -522.902 where: short stacking energy: -237.826 Base-Backbone interact. energy: 0.446 local terms energy: -285.756299 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -985.985027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.985027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.185027 (E_RNA) where: Base-Base interactions energy: -538.931 where: short stacking energy: -247.328 Base-Backbone interact. energy: -0.074 local terms energy: -283.180586 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -71.869 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: -163.800 (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: 235 Temperature: 0.900000 Total energy: -1685.973176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.973176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.973176 (E_RNA) where: Base-Base interactions energy: -994.588 where: short stacking energy: -459.242 Base-Backbone interact. energy: -1.631 local terms energy: -491.754459 where: bonds (distance) C4'-P energy: -83.158 bonds (distance) P-C4' energy: -94.665 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -69.217 tors. eta vs tors. theta energy: -147.896 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1650.332488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.332488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.932488 (E_RNA) where: Base-Base interactions energy: -999.389 where: short stacking energy: -464.206 Base-Backbone interact. energy: -1.111 local terms energy: -464.432500 where: bonds (distance) C4'-P energy: -77.087 bonds (distance) P-C4' energy: -80.321 flat angles C4'-P-C4' energy: -98.329 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -148.053 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1618.459142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.459142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.059142 (E_RNA) where: Base-Base interactions energy: -970.438 where: short stacking energy: -423.162 Base-Backbone interact. energy: -2.083 local terms energy: -451.538160 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -84.158 flat angles C4'-P-C4' energy: -92.720 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -138.948 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1526.454601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.454601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.054601 (E_RNA) where: Base-Base interactions energy: -919.416 where: short stacking energy: -415.983 Base-Backbone interact. energy: 1.127 local terms energy: -431.764688 where: bonds (distance) C4'-P energy: -76.455 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -91.642 flat angles P-C4'-P energy: -68.682 tors. eta vs tors. theta energy: -114.164 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1423.544480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.544480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.344480 (E_RNA) where: Base-Base interactions energy: -845.373 where: short stacking energy: -369.517 Base-Backbone interact. energy: 1.079 local terms energy: -410.050925 where: bonds (distance) C4'-P energy: -76.008 bonds (distance) P-C4' energy: -77.596 flat angles C4'-P-C4' energy: -85.740 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -113.454 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1406.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.044923 (E_RNA) where: Base-Base interactions energy: -820.518 where: short stacking energy: -371.820 Base-Backbone interact. energy: 2.626 local terms energy: -398.152834 where: bonds (distance) C4'-P energy: -76.088 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -84.668 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -110.051 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1260.483740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.483740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.483740 (E_RNA) where: Base-Base interactions energy: -719.425 where: short stacking energy: -332.175 Base-Backbone interact. energy: -1.087 local terms energy: -377.971529 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -76.835 flat angles C4'-P-C4' energy: -92.457 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -91.353 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1117.297084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.297084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.497084 (E_RNA) where: Base-Base interactions energy: -584.182 where: short stacking energy: -281.684 Base-Backbone interact. energy: 2.244 local terms energy: -371.558610 where: bonds (distance) C4'-P energy: -79.664 bonds (distance) P-C4' energy: -80.456 flat angles C4'-P-C4' energy: -86.659 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -973.763594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.763594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.163594 (E_RNA) where: Base-Base interactions energy: -506.177 where: short stacking energy: -221.452 Base-Backbone interact. energy: -3.598 local terms energy: -307.388502 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -95.278 flat angles C4'-P-C4' energy: -72.807 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1007.799926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.799926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.599926 (E_RNA) where: Base-Base interactions energy: -536.687 where: short stacking energy: -247.598 Base-Backbone interact. energy: 0.301 local terms energy: -311.214032 where: bonds (distance) C4'-P energy: -68.457 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -77.832 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1682.609770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.609770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.009770 (E_RNA) where: Base-Base interactions energy: -993.485 where: short stacking energy: -486.514 Base-Backbone interact. energy: -1.496 local terms energy: -495.029259 where: bonds (distance) C4'-P energy: -85.784 bonds (distance) P-C4' energy: -91.041 flat angles C4'-P-C4' energy: -96.436 flat angles P-C4'-P energy: -69.663 tors. eta vs tors. theta energy: -152.106 Dist. restrs. and SS energy: -192.600 (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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1607.454661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.454661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.654661 (E_RNA) where: Base-Base interactions energy: -950.535 where: short stacking energy: -450.438 Base-Backbone interact. energy: -2.618 local terms energy: -454.501805 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -86.380 flat angles C4'-P-C4' energy: -95.651 flat angles P-C4'-P energy: -57.022 tors. eta vs tors. theta energy: -139.764 Dist. restrs. and SS energy: -199.800 (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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1623.425889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.425889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.825889 (E_RNA) where: Base-Base interactions energy: -963.281 where: short stacking energy: -445.149 Base-Backbone interact. energy: -0.616 local terms energy: -466.929183 where: bonds (distance) C4'-P energy: -76.070 bonds (distance) P-C4' energy: -87.295 flat angles C4'-P-C4' energy: -97.577 flat angles P-C4'-P energy: -54.355 tors. eta vs tors. theta energy: -151.631 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1520.986702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.986702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.786702 (E_RNA) where: Base-Base interactions energy: -910.810 where: short stacking energy: -411.880 Base-Backbone interact. energy: -0.637 local terms energy: -431.339401 where: bonds (distance) C4'-P energy: -72.831 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -94.975 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -129.765 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1416.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.713840 (E_RNA) where: Base-Base interactions energy: -822.147 where: short stacking energy: -389.994 Base-Backbone interact. energy: -1.602 local terms energy: -424.965141 where: bonds (distance) C4'-P energy: -80.976 bonds (distance) P-C4' energy: -65.525 flat angles C4'-P-C4' energy: -100.590 flat angles P-C4'-P energy: -62.754 tors. eta vs tors. theta energy: -115.120 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1390.385700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.385700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.185700 (E_RNA) where: Base-Base interactions energy: -782.853 where: short stacking energy: -352.180 Base-Backbone interact. energy: -3.078 local terms energy: -408.254578 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -84.994 flat angles C4'-P-C4' energy: -86.816 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -107.999 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1118.474409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.474409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.674409 (E_RNA) where: Base-Base interactions energy: -610.791 where: short stacking energy: -310.681 Base-Backbone interact. energy: 3.046 local terms energy: -355.929343 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -77.083 flat angles C4'-P-C4' energy: -76.835 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -78.427 Dist. restrs. and SS energy: -154.800 (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: 236 Temperature: 1.250000 Total energy: -1163.801296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.801296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.401296 (E_RNA) where: Base-Base interactions energy: -667.055 where: short stacking energy: -312.549 Base-Backbone interact. energy: -0.686 local terms energy: -337.659870 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -74.070 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1019.379886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.379886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.179886 (E_RNA) where: Base-Base interactions energy: -550.032 where: short stacking energy: -255.968 Base-Backbone interact. energy: 0.347 local terms energy: -309.494935 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -978.515410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.515410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.115410 (E_RNA) where: Base-Base interactions energy: -521.607 where: short stacking energy: -235.730 Base-Backbone interact. energy: -0.561 local terms energy: -297.947076 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -80.748 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1679.813176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.813176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.413176 (E_RNA) where: Base-Base interactions energy: -990.255 where: short stacking energy: -477.313 Base-Backbone interact. energy: -0.472 local terms energy: -494.686446 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -96.264 flat angles C4'-P-C4' energy: -96.433 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -153.760 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1657.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.703444 (E_RNA) where: Base-Base interactions energy: -981.854 where: short stacking energy: -465.446 Base-Backbone interact. energy: -1.496 local terms energy: -481.353687 where: bonds (distance) C4'-P energy: -90.046 bonds (distance) P-C4' energy: -80.651 flat angles C4'-P-C4' energy: -89.581 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -152.572 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1580.009563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.009563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.009563 (E_RNA) where: Base-Base interactions energy: -926.886 where: short stacking energy: -424.845 Base-Backbone interact. energy: -0.137 local terms energy: -454.985762 where: bonds (distance) C4'-P energy: -87.847 bonds (distance) P-C4' energy: -87.692 flat angles C4'-P-C4' energy: -88.092 flat angles P-C4'-P energy: -61.227 tors. eta vs tors. theta energy: -130.129 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1523.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.091137 (E_RNA) where: Base-Base interactions energy: -894.452 where: short stacking energy: -420.127 Base-Backbone interact. energy: -1.177 local terms energy: -451.462737 where: bonds (distance) C4'-P energy: -77.291 bonds (distance) P-C4' energy: -89.663 flat angles C4'-P-C4' energy: -98.412 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -134.074 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1405.676039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.676039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.276039 (E_RNA) where: Base-Base interactions energy: -832.380 where: short stacking energy: -397.283 Base-Backbone interact. energy: -0.595 local terms energy: -405.300717 where: bonds (distance) C4'-P energy: -76.971 bonds (distance) P-C4' energy: -73.729 flat angles C4'-P-C4' energy: -89.264 flat angles P-C4'-P energy: -60.747 tors. eta vs tors. theta energy: -104.589 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1382.665307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.665307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.065307 (E_RNA) where: Base-Base interactions energy: -777.207 where: short stacking energy: -365.977 Base-Backbone interact. energy: -3.867 local terms energy: -408.991129 where: bonds (distance) C4'-P energy: -71.711 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -91.839 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -112.631 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1130.363028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.363028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.963028 (E_RNA) where: Base-Base interactions energy: -599.808 where: short stacking energy: -287.220 Base-Backbone interact. energy: 2.618 local terms energy: -374.773374 where: bonds (distance) C4'-P energy: -76.167 bonds (distance) P-C4' energy: -79.056 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -65.951 tors. eta vs tors. theta energy: -79.318 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1183.675327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.675327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.275327 (E_RNA) where: Base-Base interactions energy: -672.496 where: short stacking energy: -305.805 Base-Backbone interact. energy: -1.829 local terms energy: -350.949578 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -87.924 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1057.754051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.754051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.354051 (E_RNA) where: Base-Base interactions energy: -564.899 where: short stacking energy: -277.195 Base-Backbone interact. energy: 3.322 local terms energy: -337.777236 where: bonds (distance) C4'-P energy: -85.219 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -941.960546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.960546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.360546 (E_RNA) where: Base-Base interactions energy: -503.064 where: short stacking energy: -217.747 Base-Backbone interact. energy: -0.471 local terms energy: -281.825834 where: bonds (distance) C4'-P energy: -70.195 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1675.045176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.045176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.845176 (E_RNA) where: Base-Base interactions energy: -977.014 where: short stacking energy: -486.498 Base-Backbone interact. energy: -0.468 local terms energy: -501.362582 where: bonds (distance) C4'-P energy: -97.811 bonds (distance) P-C4' energy: -85.689 flat angles C4'-P-C4' energy: -94.127 flat angles P-C4'-P energy: -70.134 tors. eta vs tors. theta energy: -153.600 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1635.247968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.247968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.447968 (E_RNA) where: Base-Base interactions energy: -970.081 where: short stacking energy: -438.306 Base-Backbone interact. energy: -1.351 local terms energy: -464.016078 where: bonds (distance) C4'-P energy: -85.628 bonds (distance) P-C4' energy: -87.678 flat angles C4'-P-C4' energy: -88.294 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -143.220 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1579.926181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.926181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.926181 (E_RNA) where: Base-Base interactions energy: -930.223 where: short stacking energy: -432.908 Base-Backbone interact. energy: -2.720 local terms energy: -448.983580 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -98.532 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -131.405 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1530.589244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.589244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.989244 (E_RNA) where: Base-Base interactions energy: -927.758 where: short stacking energy: -429.942 Base-Backbone interact. energy: -0.134 local terms energy: -428.096664 where: bonds (distance) C4'-P energy: -71.817 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -92.441 flat angles P-C4'-P energy: -58.084 tors. eta vs tors. theta energy: -132.940 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1454.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.020017 (E_RNA) where: Base-Base interactions energy: -852.864 where: short stacking energy: -380.921 Base-Backbone interact. energy: -2.343 local terms energy: -404.812932 where: bonds (distance) C4'-P energy: -75.844 bonds (distance) P-C4' energy: -71.902 flat angles C4'-P-C4' energy: -93.379 flat angles P-C4'-P energy: -60.825 tors. eta vs tors. theta energy: -102.864 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1368.432545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.432545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.432545 (E_RNA) where: Base-Base interactions energy: -804.453 where: short stacking energy: -355.603 Base-Backbone interact. energy: -3.242 local terms energy: -389.737530 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -112.354 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1190.303886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.303886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.103886 (E_RNA) where: Base-Base interactions energy: -680.107 where: short stacking energy: -329.268 Base-Backbone interact. energy: -1.305 local terms energy: -348.691024 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -76.265 flat angles C4'-P-C4' energy: -84.296 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1069.717874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.717874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.717874 (E_RNA) where: Base-Base interactions energy: -602.603 where: short stacking energy: -293.534 Base-Backbone interact. energy: -1.574 local terms energy: -303.541642 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1027.168743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.168743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.368743 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -250.018 Base-Backbone interact. energy: 9.521 local terms energy: -325.886666 where: bonds (distance) C4'-P energy: -85.264 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -990.777095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.777095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.777095 (E_RNA) where: Base-Base interactions energy: -513.766 where: short stacking energy: -230.775 Base-Backbone interact. energy: 0.480 local terms energy: -315.491300 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -79.896 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1703.251362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.251362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.851362 (E_RNA) where: Base-Base interactions energy: -1001.380 where: short stacking energy: -486.429 Base-Backbone interact. energy: -0.762 local terms energy: -506.709140 where: bonds (distance) C4'-P energy: -90.165 bonds (distance) P-C4' energy: -89.911 flat angles C4'-P-C4' energy: -101.984 flat angles P-C4'-P energy: -73.832 tors. eta vs tors. theta energy: -150.817 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1665.800554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.800554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.600554 (E_RNA) where: Base-Base interactions energy: -1004.627 where: short stacking energy: -459.262 Base-Backbone interact. energy: -0.714 local terms energy: -464.259983 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -79.628 flat angles C4'-P-C4' energy: -100.198 flat angles P-C4'-P energy: -61.922 tors. eta vs tors. theta energy: -147.261 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1585.847155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.847155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.247155 (E_RNA) where: Base-Base interactions energy: -938.991 where: short stacking energy: -423.743 Base-Backbone interact. energy: -1.938 local terms energy: -452.318229 where: bonds (distance) C4'-P energy: -78.821 bonds (distance) P-C4' energy: -86.989 flat angles C4'-P-C4' energy: -97.818 flat angles P-C4'-P energy: -60.549 tors. eta vs tors. theta energy: -128.141 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1511.460098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.460098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.660098 (E_RNA) where: Base-Base interactions energy: -909.816 where: short stacking energy: -433.143 Base-Backbone interact. energy: -0.932 local terms energy: -436.912150 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -75.012 tors. eta vs tors. theta energy: -130.958 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1471.847456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.847456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.047456 (E_RNA) where: Base-Base interactions energy: -875.637 where: short stacking energy: -394.365 Base-Backbone interact. energy: -1.523 local terms energy: -403.886968 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -90.013 flat angles C4'-P-C4' energy: -90.491 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -116.039 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1359.684624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.684624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.084624 (E_RNA) where: Base-Base interactions energy: -796.066 where: short stacking energy: -364.202 Base-Backbone interact. energy: -1.312 local terms energy: -396.705948 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -91.978 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -110.517 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1223.188111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.188111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.388111 (E_RNA) where: Base-Base interactions energy: -715.854 where: short stacking energy: -326.094 Base-Backbone interact. energy: 0.582 local terms energy: -353.115428 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -93.403 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1066.624311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.624311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.024311 (E_RNA) where: Base-Base interactions energy: -576.556 where: short stacking energy: -267.407 Base-Backbone interact. energy: -0.861 local terms energy: -332.607804 where: bonds (distance) C4'-P energy: -81.596 bonds (distance) P-C4' energy: -79.508 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1063.134365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.134365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.934365 (E_RNA) where: Base-Base interactions energy: -570.794 where: short stacking energy: -253.284 Base-Backbone interact. energy: -3.318 local terms energy: -319.823060 where: bonds (distance) C4'-P energy: -73.605 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -972.482789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.482789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.082789 (E_RNA) where: Base-Base interactions energy: -530.744 where: short stacking energy: -255.387 Base-Backbone interact. energy: 0.444 local terms energy: -283.783036 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -63.213 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1691.004373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.004373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.004373 (E_RNA) where: Base-Base interactions energy: -1011.812 where: short stacking energy: -494.262 Base-Backbone interact. energy: -1.428 local terms energy: -479.764604 where: bonds (distance) C4'-P energy: -89.858 bonds (distance) P-C4' energy: -93.232 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -60.559 tors. eta vs tors. theta energy: -152.859 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1665.999701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.999701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.799701 (E_RNA) where: Base-Base interactions energy: -982.232 where: short stacking energy: -466.947 Base-Backbone interact. energy: -2.584 local terms energy: -484.983282 where: bonds (distance) C4'-P energy: -79.899 bonds (distance) P-C4' energy: -90.780 flat angles C4'-P-C4' energy: -104.064 flat angles P-C4'-P energy: -72.232 tors. eta vs tors. theta energy: -138.008 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1572.879845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.879845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.079845 (E_RNA) where: Base-Base interactions energy: -909.130 where: short stacking energy: -416.156 Base-Backbone interact. energy: -2.563 local terms energy: -461.386999 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -83.928 flat angles C4'-P-C4' energy: -89.478 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -125.622 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1523.704119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.704119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.904119 (E_RNA) where: Base-Base interactions energy: -922.460 where: short stacking energy: -423.355 Base-Backbone interact. energy: -1.947 local terms energy: -426.497060 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -101.577 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -123.076 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1496.769558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.769558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.569558 (E_RNA) where: Base-Base interactions energy: -891.945 where: short stacking energy: -408.284 Base-Backbone interact. energy: -0.696 local terms energy: -407.927919 where: bonds (distance) C4'-P energy: -72.313 bonds (distance) P-C4' energy: -79.541 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -126.234 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1341.077218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.077218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.277218 (E_RNA) where: Base-Base interactions energy: -771.215 where: short stacking energy: -375.651 Base-Backbone interact. energy: -1.377 local terms energy: -404.685532 where: bonds (distance) C4'-P energy: -76.294 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -96.142 flat angles P-C4'-P energy: -59.396 tors. eta vs tors. theta energy: -110.825 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1205.980419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.980419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.380419 (E_RNA) where: Base-Base interactions energy: -699.906 where: short stacking energy: -319.393 Base-Backbone interact. energy: -1.387 local terms energy: -348.086684 where: bonds (distance) C4'-P energy: -71.141 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1052.918351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.918351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.118351 (E_RNA) where: Base-Base interactions energy: -580.445 where: short stacking energy: -272.028 Base-Backbone interact. energy: -4.232 local terms energy: -313.440962 where: bonds (distance) C4'-P energy: -64.897 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -76.682 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1022.172663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.172663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.172663 (E_RNA) where: Base-Base interactions energy: -551.862 where: short stacking energy: -246.458 Base-Backbone interact. energy: -0.306 local terms energy: -317.004956 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -75.140 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -60.918 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -979.551492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.551492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.151492 (E_RNA) where: Base-Base interactions energy: -532.193 where: short stacking energy: -239.830 Base-Backbone interact. energy: -1.438 local terms energy: -287.519967 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -71.337 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1694.781499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.781499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.581499 (E_RNA) where: Base-Base interactions energy: -998.093 where: short stacking energy: -473.846 Base-Backbone interact. energy: -2.369 local terms energy: -498.119464 where: bonds (distance) C4'-P energy: -82.102 bonds (distance) P-C4' energy: -95.504 flat angles C4'-P-C4' energy: -99.895 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -149.595 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1659.943078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.943078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.343078 (E_RNA) where: Base-Base interactions energy: -988.858 where: short stacking energy: -444.319 Base-Backbone interact. energy: -2.065 local terms energy: -467.419944 where: bonds (distance) C4'-P energy: -84.596 bonds (distance) P-C4' energy: -93.145 flat angles C4'-P-C4' energy: -92.919 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -142.886 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1588.478394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.478394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.878394 (E_RNA) where: Base-Base interactions energy: -932.774 where: short stacking energy: -428.729 Base-Backbone interact. energy: 0.537 local terms energy: -454.640744 where: bonds (distance) C4'-P energy: -92.878 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -63.382 tors. eta vs tors. theta energy: -134.978 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1563.327047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.327047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.727047 (E_RNA) where: Base-Base interactions energy: -930.260 where: short stacking energy: -430.135 Base-Backbone interact. energy: -0.907 local terms energy: -457.560149 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -86.060 flat angles C4'-P-C4' energy: -96.722 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -134.677 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1491.269022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.269022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.269022 (E_RNA) where: Base-Base interactions energy: -874.264 where: short stacking energy: -373.317 Base-Backbone interact. energy: -1.703 local terms energy: -417.301705 where: bonds (distance) C4'-P energy: -88.290 bonds (distance) P-C4' energy: -84.128 flat angles C4'-P-C4' energy: -81.900 flat angles P-C4'-P energy: -60.771 tors. eta vs tors. theta energy: -102.212 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1397.479737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.479737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.079737 (E_RNA) where: Base-Base interactions energy: -804.536 where: short stacking energy: -372.668 Base-Backbone interact. energy: -0.433 local terms energy: -425.110692 where: bonds (distance) C4'-P energy: -87.674 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -90.055 flat angles P-C4'-P energy: -59.233 tors. eta vs tors. theta energy: -115.163 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1238.215204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.215204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.615204 (E_RNA) where: Base-Base interactions energy: -714.445 where: short stacking energy: -326.242 Base-Backbone interact. energy: 0.621 local terms energy: -358.791191 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -86.596 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1055.207285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.207285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.607285 (E_RNA) where: Base-Base interactions energy: -558.877 where: short stacking energy: -275.687 Base-Backbone interact. energy: -0.563 local terms energy: -339.167152 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -75.791 flat angles C4'-P-C4' energy: -75.798 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1007.461555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.461555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.861555 (E_RNA) where: Base-Base interactions energy: -537.678 where: short stacking energy: -259.253 Base-Backbone interact. energy: 0.304 local terms energy: -313.487296 where: bonds (distance) C4'-P energy: -66.760 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -947.996198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.996198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.396198 (E_RNA) where: Base-Base interactions energy: -479.367 where: short stacking energy: -226.422 Base-Backbone interact. energy: -1.767 local terms energy: -310.262826 where: bonds (distance) C4'-P energy: -76.573 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1683.202428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.202428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.402428 (E_RNA) where: Base-Base interactions energy: -992.567 where: short stacking energy: -475.441 Base-Backbone interact. energy: -1.360 local terms energy: -489.475343 where: bonds (distance) C4'-P energy: -81.277 bonds (distance) P-C4' energy: -91.351 flat angles C4'-P-C4' energy: -104.579 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -149.200 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1648.947693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.947693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.347693 (E_RNA) where: Base-Base interactions energy: -967.566 where: short stacking energy: -445.443 Base-Backbone interact. energy: -1.275 local terms energy: -478.506868 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -92.927 flat angles C4'-P-C4' energy: -91.680 flat angles P-C4'-P energy: -72.070 tors. eta vs tors. theta energy: -146.010 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1584.954159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.954159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.354159 (E_RNA) where: Base-Base interactions energy: -918.223 where: short stacking energy: -405.961 Base-Backbone interact. energy: -1.682 local terms energy: -463.448700 where: bonds (distance) C4'-P energy: -90.082 bonds (distance) P-C4' energy: -85.010 flat angles C4'-P-C4' energy: -103.312 flat angles P-C4'-P energy: -60.071 tors. eta vs tors. theta energy: -124.975 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1521.801363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.801363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.001363 (E_RNA) where: Base-Base interactions energy: -907.703 where: short stacking energy: -425.082 Base-Backbone interact. energy: -1.342 local terms energy: -439.956250 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -79.772 flat angles C4'-P-C4' energy: -94.824 flat angles P-C4'-P energy: -64.017 tors. eta vs tors. theta energy: -130.599 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1470.587935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.587935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.187935 (E_RNA) where: Base-Base interactions energy: -880.327 where: short stacking energy: -379.610 Base-Backbone interact. energy: -0.794 local terms energy: -395.066615 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -78.612 flat angles C4'-P-C4' energy: -86.703 flat angles P-C4'-P energy: -52.360 tors. eta vs tors. theta energy: -107.742 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1380.874681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.874681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.474681 (E_RNA) where: Base-Base interactions energy: -823.845 where: short stacking energy: -365.354 Base-Backbone interact. energy: 0.899 local terms energy: -390.528991 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -78.428 flat angles C4'-P-C4' energy: -78.719 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -112.014 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1212.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.575530 (E_RNA) where: Base-Base interactions energy: -684.714 where: short stacking energy: -306.471 Base-Backbone interact. energy: -1.746 local terms energy: -366.115142 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -82.813 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -65.080 tors. eta vs tors. theta energy: -88.081 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1068.255743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.255743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.255743 (E_RNA) where: Base-Base interactions energy: -584.871 where: short stacking energy: -284.714 Base-Backbone interact. energy: 1.997 local terms energy: -323.382256 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -74.505 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1018.287889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.287889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.887889 (E_RNA) where: Base-Base interactions energy: -535.834 where: short stacking energy: -250.617 Base-Backbone interact. energy: -3.151 local terms energy: -320.902844 where: bonds (distance) C4'-P energy: -74.518 bonds (distance) P-C4' energy: -82.437 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -989.494160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.494160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.094160 (E_RNA) where: Base-Base interactions energy: -503.186 where: short stacking energy: -233.674 Base-Backbone interact. energy: -1.628 local terms energy: -326.279751 where: bonds (distance) C4'-P energy: -81.289 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -48.922 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1656.098015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.098015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.298015 (E_RNA) where: Base-Base interactions energy: -964.585 where: short stacking energy: -462.614 Base-Backbone interact. energy: 0.027 local terms energy: -491.739839 where: bonds (distance) C4'-P energy: -87.512 bonds (distance) P-C4' energy: -88.409 flat angles C4'-P-C4' energy: -96.114 flat angles P-C4'-P energy: -72.372 tors. eta vs tors. theta energy: -147.334 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1661.477468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.477468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.077468 (E_RNA) where: Base-Base interactions energy: -991.342 where: short stacking energy: -453.165 Base-Backbone interact. energy: -0.560 local terms energy: -475.175657 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -83.023 flat angles C4'-P-C4' energy: -98.865 flat angles P-C4'-P energy: -70.939 tors. eta vs tors. theta energy: -139.143 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1598.126197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.126197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.726197 (E_RNA) where: Base-Base interactions energy: -954.982 where: short stacking energy: -441.662 Base-Backbone interact. energy: -0.657 local terms energy: -448.087336 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -88.521 flat angles C4'-P-C4' energy: -92.900 flat angles P-C4'-P energy: -71.864 tors. eta vs tors. theta energy: -134.529 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1508.908601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.908601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.708601 (E_RNA) where: Base-Base interactions energy: -896.391 where: short stacking energy: -412.453 Base-Backbone interact. energy: -0.845 local terms energy: -415.472731 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -92.225 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -117.302 Dist. restrs. and SS energy: -196.200 (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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1482.433979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.433979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.233979 (E_RNA) where: Base-Base interactions energy: -888.075 where: short stacking energy: -400.752 Base-Backbone interact. energy: 0.445 local terms energy: -425.603152 where: bonds (distance) C4'-P energy: -84.798 bonds (distance) P-C4' energy: -77.536 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -65.302 tors. eta vs tors. theta energy: -120.187 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1346.966061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.966061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.766061 (E_RNA) where: Base-Base interactions energy: -775.643 where: short stacking energy: -348.251 Base-Backbone interact. energy: -0.555 local terms energy: -401.568128 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -79.683 flat angles C4'-P-C4' energy: -88.945 flat angles P-C4'-P energy: -70.451 tors. eta vs tors. theta energy: -99.556 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1216.129951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.129951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.329951 (E_RNA) where: Base-Base interactions energy: -690.572 where: short stacking energy: -300.613 Base-Backbone interact. energy: -1.426 local terms energy: -360.331204 where: bonds (distance) C4'-P energy: -82.809 bonds (distance) P-C4' energy: -83.382 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -79.090 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1070.650767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.650767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.650767 (E_RNA) where: Base-Base interactions energy: -602.502 where: short stacking energy: -287.125 Base-Backbone interact. energy: 2.831 local terms energy: -317.980402 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -80.077 flat angles P-C4'-P energy: -54.630 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1036.868286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.868286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.668286 (E_RNA) where: Base-Base interactions energy: -577.068 where: short stacking energy: -230.168 Base-Backbone interact. energy: -1.546 local terms energy: -289.054799 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -977.284018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.284018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.484018 (E_RNA) where: Base-Base interactions energy: -533.088 where: short stacking energy: -240.549 Base-Backbone interact. energy: -1.309 local terms energy: -279.087477 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1678.195587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.195587 (E_RNA) where: Base-Base interactions energy: -1026.010 where: short stacking energy: -450.902 Base-Backbone interact. energy: -2.225 local terms energy: -451.961198 where: bonds (distance) C4'-P energy: -80.739 bonds (distance) P-C4' energy: -81.498 flat angles C4'-P-C4' energy: -93.217 flat angles P-C4'-P energy: -60.513 tors. eta vs tors. theta energy: -135.994 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1616.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.643901 (E_RNA) where: Base-Base interactions energy: -938.404 where: short stacking energy: -406.142 Base-Backbone interact. energy: -0.927 local terms energy: -475.313219 where: bonds (distance) C4'-P energy: -83.398 bonds (distance) P-C4' energy: -88.116 flat angles C4'-P-C4' energy: -97.756 flat angles P-C4'-P energy: -73.650 tors. eta vs tors. theta energy: -132.393 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1586.503836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.503836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.703836 (E_RNA) where: Base-Base interactions energy: -946.326 where: short stacking energy: -448.143 Base-Backbone interact. energy: -1.993 local terms energy: -447.384487 where: bonds (distance) C4'-P energy: -84.221 bonds (distance) P-C4' energy: -80.205 flat angles C4'-P-C4' energy: -87.727 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -136.211 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1539.091199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.091199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.691199 (E_RNA) where: Base-Base interactions energy: -912.302 where: short stacking energy: -407.704 Base-Backbone interact. energy: -1.440 local terms energy: -430.949429 where: bonds (distance) C4'-P energy: -77.844 bonds (distance) P-C4' energy: -82.679 flat angles C4'-P-C4' energy: -86.881 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -121.795 Dist. restrs. and SS energy: -194.400 (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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1455.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.156926 (E_RNA) where: Base-Base interactions energy: -884.915 where: short stacking energy: -388.499 Base-Backbone interact. energy: -0.279 local terms energy: -397.963081 where: bonds (distance) C4'-P energy: -80.334 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -79.201 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -119.031 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1393.354646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.354646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.554646 (E_RNA) where: Base-Base interactions energy: -835.176 where: short stacking energy: -388.423 Base-Backbone interact. energy: -1.065 local terms energy: -393.313694 where: bonds (distance) C4'-P energy: -76.307 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -84.270 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -122.162 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1205.985534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.985534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.985534 (E_RNA) where: Base-Base interactions energy: -684.836 where: short stacking energy: -324.637 Base-Backbone interact. energy: -1.239 local terms energy: -366.910313 where: bonds (distance) C4'-P energy: -75.281 bonds (distance) P-C4' energy: -77.227 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -93.242 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1044.668288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.668288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.268288 (E_RNA) where: Base-Base interactions energy: -560.224 where: short stacking energy: -278.016 Base-Backbone interact. energy: 1.170 local terms energy: -327.214034 where: bonds (distance) C4'-P energy: -79.251 bonds (distance) P-C4' energy: -61.267 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1041.809690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.809690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.409690 (E_RNA) where: Base-Base interactions energy: -571.195 where: short stacking energy: -251.803 Base-Backbone interact. energy: -0.983 local terms energy: -302.231323 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -961.300038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.300038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.300038 (E_RNA) where: Base-Base interactions energy: -511.818 where: short stacking energy: -240.929 Base-Backbone interact. energy: -1.504 local terms energy: -294.977488 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1683.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.204488 (E_RNA) where: Base-Base interactions energy: -1000.231 where: short stacking energy: -453.274 Base-Backbone interact. energy: -0.719 local terms energy: -482.254611 where: bonds (distance) C4'-P energy: -90.503 bonds (distance) P-C4' energy: -90.706 flat angles C4'-P-C4' energy: -95.455 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -144.266 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1631.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.452993 (E_RNA) where: Base-Base interactions energy: -969.113 where: short stacking energy: -470.283 Base-Backbone interact. energy: -1.719 local terms energy: -464.621157 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -76.149 flat angles C4'-P-C4' energy: -101.362 flat angles P-C4'-P energy: -70.453 tors. eta vs tors. theta energy: -147.538 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1600.504820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.504820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.904820 (E_RNA) where: Base-Base interactions energy: -957.229 where: short stacking energy: -440.639 Base-Backbone interact. energy: -1.468 local terms energy: -440.207559 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -102.475 flat angles P-C4'-P energy: -65.435 tors. eta vs tors. theta energy: -131.746 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1560.910688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.910688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.710688 (E_RNA) where: Base-Base interactions energy: -922.534 where: short stacking energy: -419.755 Base-Backbone interact. energy: -0.615 local terms energy: -441.561875 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -93.213 flat angles C4'-P-C4' energy: -89.092 flat angles P-C4'-P energy: -63.347 tors. eta vs tors. theta energy: -128.389 Dist. restrs. and SS energy: -196.200 (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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1511.095331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.095331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.095331 (E_RNA) where: Base-Base interactions energy: -909.177 where: short stacking energy: -405.487 Base-Backbone interact. energy: 0.158 local terms energy: -431.076450 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -73.820 flat angles C4'-P-C4' energy: -85.039 flat angles P-C4'-P energy: -62.357 tors. eta vs tors. theta energy: -136.526 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1353.890522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.890522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.690522 (E_RNA) where: Base-Base interactions energy: -799.384 where: short stacking energy: -375.400 Base-Backbone interact. energy: -2.191 local terms energy: -383.115189 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -87.641 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -111.969 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1198.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.905425 (E_RNA) where: Base-Base interactions energy: -684.487 where: short stacking energy: -308.578 Base-Backbone interact. energy: 1.338 local terms energy: -351.756367 where: bonds (distance) C4'-P energy: -79.853 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -80.631 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1151.239417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.239417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.639417 (E_RNA) where: Base-Base interactions energy: -630.904 where: short stacking energy: -276.412 Base-Backbone interact. energy: 0.104 local terms energy: -336.839040 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1030.807391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.807391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.607391 (E_RNA) where: Base-Base interactions energy: -552.966 where: short stacking energy: -264.902 Base-Backbone interact. energy: -1.233 local terms energy: -325.407885 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -72.905 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -938.997240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.997240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.597240 (E_RNA) where: Base-Base interactions energy: -480.002 where: short stacking energy: -211.750 Base-Backbone interact. energy: -2.414 local terms energy: -298.181435 where: bonds (distance) C4'-P energy: -80.816 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1703.857851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.857851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.457851 (E_RNA) where: Base-Base interactions energy: -1016.310 where: short stacking energy: -478.109 Base-Backbone interact. energy: -4.101 local terms energy: -489.046437 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -96.938 flat angles C4'-P-C4' energy: -99.692 flat angles P-C4'-P energy: -77.584 tors. eta vs tors. theta energy: -148.184 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1616.181658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.181658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.381658 (E_RNA) where: Base-Base interactions energy: -943.248 where: short stacking energy: -462.551 Base-Backbone interact. energy: -1.341 local terms energy: -471.792493 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -87.200 flat angles C4'-P-C4' energy: -90.725 flat angles P-C4'-P energy: -70.397 tors. eta vs tors. theta energy: -146.358 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1573.439158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.439158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.239158 (E_RNA) where: Base-Base interactions energy: -906.832 where: short stacking energy: -434.932 Base-Backbone interact. energy: -1.979 local terms energy: -468.428749 where: bonds (distance) C4'-P energy: -91.975 bonds (distance) P-C4' energy: -79.906 flat angles C4'-P-C4' energy: -96.949 flat angles P-C4'-P energy: -68.839 tors. eta vs tors. theta energy: -130.760 Dist. restrs. and SS energy: -196.200 (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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1538.040171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.040171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.240171 (E_RNA) where: Base-Base interactions energy: -907.875 where: short stacking energy: -409.574 Base-Backbone interact. energy: -0.075 local terms energy: -430.290171 where: bonds (distance) C4'-P energy: -70.499 bonds (distance) P-C4' energy: -87.009 flat angles C4'-P-C4' energy: -87.633 flat angles P-C4'-P energy: -57.442 tors. eta vs tors. theta energy: -127.707 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1441.201666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.201666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.001666 (E_RNA) where: Base-Base interactions energy: -862.226 where: short stacking energy: -389.448 Base-Backbone interact. energy: -0.659 local terms energy: -400.116472 where: bonds (distance) C4'-P energy: -75.704 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -88.136 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -117.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1327.819667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.819667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.419667 (E_RNA) where: Base-Base interactions energy: -799.331 where: short stacking energy: -356.804 Base-Backbone interact. energy: -1.199 local terms energy: -359.889341 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -73.034 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -98.003 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1210.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.763679 (E_RNA) where: Base-Base interactions energy: -649.023 where: short stacking energy: -294.435 Base-Backbone interact. energy: -1.391 local terms energy: -371.349369 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -81.644 flat angles C4'-P-C4' energy: -84.229 flat angles P-C4'-P energy: -67.482 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1135.106860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.106860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.106860 (E_RNA) where: Base-Base interactions energy: -641.958 where: short stacking energy: -298.931 Base-Backbone interact. energy: 0.010 local terms energy: -340.158231 where: bonds (distance) C4'-P energy: -67.401 bonds (distance) P-C4' energy: -74.756 flat angles C4'-P-C4' energy: -75.390 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: -153.000 (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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1030.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.449799 (E_RNA) where: Base-Base interactions energy: -571.906 where: short stacking energy: -283.411 Base-Backbone interact. energy: 3.287 local terms energy: -310.830851 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -75.936 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -924.578015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.578015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.578015 (E_RNA) where: Base-Base interactions energy: -491.245 where: short stacking energy: -234.643 Base-Backbone interact. energy: 0.045 local terms energy: -280.377589 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -71.330 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1707.069887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.069887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.669887 (E_RNA) where: Base-Base interactions energy: -1013.899 where: short stacking energy: -477.794 Base-Backbone interact. energy: -1.979 local terms energy: -496.791253 where: bonds (distance) C4'-P energy: -84.885 bonds (distance) P-C4' energy: -88.772 flat angles C4'-P-C4' energy: -102.570 flat angles P-C4'-P energy: -70.725 tors. eta vs tors. theta energy: -149.839 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1632.927318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.927318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.727318 (E_RNA) where: Base-Base interactions energy: -968.678 where: short stacking energy: -463.828 Base-Backbone interact. energy: -3.343 local terms energy: -464.706227 where: bonds (distance) C4'-P energy: -87.107 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -101.542 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -142.121 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1603.735821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.735821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.335821 (E_RNA) where: Base-Base interactions energy: -926.279 where: short stacking energy: -444.036 Base-Backbone interact. energy: 2.253 local terms energy: -485.310061 where: bonds (distance) C4'-P energy: -87.263 bonds (distance) P-C4' energy: -87.426 flat angles C4'-P-C4' energy: -99.791 flat angles P-C4'-P energy: -70.046 tors. eta vs tors. theta energy: -140.785 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1545.372851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.372851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.972851 (E_RNA) where: Base-Base interactions energy: -913.936 where: short stacking energy: -413.565 Base-Backbone interact. energy: 1.265 local terms energy: -438.301529 where: bonds (distance) C4'-P energy: -71.193 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -99.395 flat angles P-C4'-P energy: -66.482 tors. eta vs tors. theta energy: -124.560 Dist. restrs. and SS energy: -194.400 (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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1495.772832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.772832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.772832 (E_RNA) where: Base-Base interactions energy: -864.071 where: short stacking energy: -395.029 Base-Backbone interact. energy: 1.250 local terms energy: -470.952041 where: bonds (distance) C4'-P energy: -80.263 bonds (distance) P-C4' energy: -100.217 flat angles C4'-P-C4' energy: -102.662 flat angles P-C4'-P energy: -64.439 tors. eta vs tors. theta energy: -123.371 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1335.737972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.737972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.937972 (E_RNA) where: Base-Base interactions energy: -779.963 where: short stacking energy: -348.287 Base-Backbone interact. energy: -0.275 local terms energy: -391.700452 where: bonds (distance) C4'-P energy: -72.552 bonds (distance) P-C4' energy: -80.593 flat angles C4'-P-C4' energy: -84.772 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -94.648 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1302.587452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.587452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.787452 (E_RNA) where: Base-Base interactions energy: -750.693 where: short stacking energy: -357.905 Base-Backbone interact. energy: -1.995 local terms energy: -359.100112 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -78.662 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -102.941 Dist. restrs. and SS energy: -190.800 (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: 247 Temperature: 1.250000 Total energy: -1201.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.756530 (E_RNA) where: Base-Base interactions energy: -684.806 where: short stacking energy: -319.137 Base-Backbone interact. energy: 0.584 local terms energy: -357.534505 where: bonds (distance) C4'-P energy: -70.890 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -86.101 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -98.821 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1006.144954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.144954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.144954 (E_RNA) where: Base-Base interactions energy: -546.251 where: short stacking energy: -262.421 Base-Backbone interact. energy: -1.045 local terms energy: -296.848542 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -876.751024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.751024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.151024 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -208.610 Base-Backbone interact. energy: -0.605 local terms energy: -273.444886 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1694.332956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.332956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.532956 (E_RNA) where: Base-Base interactions energy: -1002.175 where: short stacking energy: -467.338 Base-Backbone interact. energy: -2.169 local terms energy: -499.188725 where: bonds (distance) C4'-P energy: -78.726 bonds (distance) P-C4' energy: -90.188 flat angles C4'-P-C4' energy: -104.264 flat angles P-C4'-P energy: -75.981 tors. eta vs tors. theta energy: -150.030 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1612.124708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.124708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.924708 (E_RNA) where: Base-Base interactions energy: -952.030 where: short stacking energy: -437.426 Base-Backbone interact. energy: -2.150 local terms energy: -461.744589 where: bonds (distance) C4'-P energy: -92.492 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -62.643 tors. eta vs tors. theta energy: -134.439 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1575.133479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.133479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.933479 (E_RNA) where: Base-Base interactions energy: -930.134 where: short stacking energy: -413.268 Base-Backbone interact. energy: -1.952 local terms energy: -446.846715 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -88.341 flat angles C4'-P-C4' energy: -96.404 flat angles P-C4'-P energy: -59.078 tors. eta vs tors. theta energy: -123.519 Dist. restrs. and SS energy: -196.200 (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: 248 Temperature: 1.050000 Total energy: -1566.096709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.096709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.496709 (E_RNA) where: Base-Base interactions energy: -905.757 where: short stacking energy: -436.217 Base-Backbone interact. energy: -0.496 local terms energy: -467.244071 where: bonds (distance) C4'-P energy: -80.350 bonds (distance) P-C4' energy: -87.072 flat angles C4'-P-C4' energy: -94.808 flat angles P-C4'-P energy: -63.671 tors. eta vs tors. theta energy: -141.342 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1512.434200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.434200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.634200 (E_RNA) where: Base-Base interactions energy: -904.557 where: short stacking energy: -417.448 Base-Backbone interact. energy: -1.039 local terms energy: -434.038185 where: bonds (distance) C4'-P energy: -84.381 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -94.648 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -135.222 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1341.452137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.452137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.652137 (E_RNA) where: Base-Base interactions energy: -765.488 where: short stacking energy: -358.393 Base-Backbone interact. energy: -2.362 local terms energy: -409.802545 where: bonds (distance) C4'-P energy: -80.685 bonds (distance) P-C4' energy: -86.908 flat angles C4'-P-C4' energy: -87.526 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -99.603 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1332.021714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.021714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.221714 (E_RNA) where: Base-Base interactions energy: -737.586 where: short stacking energy: -330.580 Base-Backbone interact. energy: -3.879 local terms energy: -399.756752 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -89.153 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -102.632 Dist. restrs. and SS energy: -190.800 (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: 248 Temperature: 1.250000 Total energy: -1177.084465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.084465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.684465 (E_RNA) where: Base-Base interactions energy: -678.009 where: short stacking energy: -317.375 Base-Backbone interact. energy: -0.462 local terms energy: -340.213018 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -78.394 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1024.631169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.631169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.631169 (E_RNA) where: Base-Base interactions energy: -539.275 where: short stacking energy: -251.823 Base-Backbone interact. energy: -0.720 local terms energy: -322.636706 where: bonds (distance) C4'-P energy: -76.902 bonds (distance) P-C4' energy: -68.904 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -880.123520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.123520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.123520 (E_RNA) where: Base-Base interactions energy: -457.789 where: short stacking energy: -198.847 Base-Backbone interact. energy: 0.768 local terms energy: -270.103143 where: bonds (distance) C4'-P energy: -82.290 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1687.762654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.762654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.962654 (E_RNA) where: Base-Base interactions energy: -997.158 where: short stacking energy: -463.199 Base-Backbone interact. energy: -2.129 local terms energy: -488.675504 where: bonds (distance) C4'-P energy: -74.410 bonds (distance) P-C4' energy: -96.909 flat angles C4'-P-C4' energy: -96.265 flat angles P-C4'-P energy: -69.975 tors. eta vs tors. theta energy: -151.116 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1628.844251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.844251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.444251 (E_RNA) where: Base-Base interactions energy: -977.708 where: short stacking energy: -447.707 Base-Backbone interact. energy: -3.133 local terms energy: -453.603876 where: bonds (distance) C4'-P energy: -76.973 bonds (distance) P-C4' energy: -73.980 flat angles C4'-P-C4' energy: -104.544 flat angles P-C4'-P energy: -59.020 tors. eta vs tors. theta energy: -139.086 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1598.930214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.930214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.530214 (E_RNA) where: Base-Base interactions energy: -952.300 where: short stacking energy: -423.739 Base-Backbone interact. energy: 1.276 local terms energy: -453.506533 where: bonds (distance) C4'-P energy: -80.059 bonds (distance) P-C4' energy: -91.176 flat angles C4'-P-C4' energy: -97.750 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -129.341 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1577.801251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.801251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.801251 (E_RNA) where: Base-Base interactions energy: -931.903 where: short stacking energy: -428.221 Base-Backbone interact. energy: -1.113 local terms energy: -446.785420 where: bonds (distance) C4'-P energy: -75.162 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -99.196 flat angles P-C4'-P energy: -69.168 tors. eta vs tors. theta energy: -133.189 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1478.398870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.398870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.598870 (E_RNA) where: Base-Base interactions energy: -877.743 where: short stacking energy: -401.220 Base-Backbone interact. energy: -0.097 local terms energy: -427.758963 where: bonds (distance) C4'-P energy: -74.937 bonds (distance) P-C4' energy: -89.509 flat angles C4'-P-C4' energy: -81.704 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -132.720 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1360.697521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.697521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.497521 (E_RNA) where: Base-Base interactions energy: -786.115 where: short stacking energy: -349.303 Base-Backbone interact. energy: 0.225 local terms energy: -414.607624 where: bonds (distance) C4'-P energy: -82.244 bonds (distance) P-C4' energy: -77.406 flat angles C4'-P-C4' energy: -92.348 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -102.675 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1316.282246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.282246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.282246 (E_RNA) where: Base-Base interactions energy: -755.711 where: short stacking energy: -329.483 Base-Backbone interact. energy: -0.745 local terms energy: -370.826057 where: bonds (distance) C4'-P energy: -71.723 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -88.157 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1026.799486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.799486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.999486 (E_RNA) where: Base-Base interactions energy: -539.386 where: short stacking energy: -230.679 Base-Backbone interact. energy: 6.825 local terms energy: -330.438205 where: bonds (distance) C4'-P energy: -76.372 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1088.504051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.504051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.904051 (E_RNA) where: Base-Base interactions energy: -589.352 where: short stacking energy: -265.915 Base-Backbone interact. energy: -2.176 local terms energy: -340.375975 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -849.640116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.640116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.640116 (E_RNA) where: Base-Base interactions energy: -456.432 where: short stacking energy: -211.569 Base-Backbone interact. energy: 2.414 local terms energy: -251.622256 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -79.856 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1687.460792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.460792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.060792 (E_RNA) where: Base-Base interactions energy: -997.563 where: short stacking energy: -466.949 Base-Backbone interact. energy: -0.566 local terms energy: -494.932258 where: bonds (distance) C4'-P energy: -82.253 bonds (distance) P-C4' energy: -90.558 flat angles C4'-P-C4' energy: -99.708 flat angles P-C4'-P energy: -78.724 tors. eta vs tors. theta energy: -143.688 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1612.100382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.100382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.100382 (E_RNA) where: Base-Base interactions energy: -956.380 where: short stacking energy: -427.082 Base-Backbone interact. energy: -1.778 local terms energy: -455.942507 where: bonds (distance) C4'-P energy: -84.672 bonds (distance) P-C4' energy: -76.921 flat angles C4'-P-C4' energy: -98.109 flat angles P-C4'-P energy: -66.083 tors. eta vs tors. theta energy: -130.157 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1574.092878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.092878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.092878 (E_RNA) where: Base-Base interactions energy: -934.834 where: short stacking energy: -432.854 Base-Backbone interact. energy: -0.790 local terms energy: -440.468571 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -62.430 tors. eta vs tors. theta energy: -137.643 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1531.026209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.026209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.026209 (E_RNA) where: Base-Base interactions energy: -908.397 where: short stacking energy: -415.830 Base-Backbone interact. energy: -0.207 local terms energy: -424.421887 where: bonds (distance) C4'-P energy: -77.725 bonds (distance) P-C4' energy: -74.974 flat angles C4'-P-C4' energy: -92.297 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -120.346 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1431.466570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.466570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.866570 (E_RNA) where: Base-Base interactions energy: -831.283 where: short stacking energy: -388.632 Base-Backbone interact. energy: -0.254 local terms energy: -425.329014 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -92.118 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -124.601 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1302.472927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.472927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.072927 (E_RNA) where: Base-Base interactions energy: -774.806 where: short stacking energy: -355.759 Base-Backbone interact. energy: -0.795 local terms energy: -359.472150 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -77.150 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -93.436 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1331.553106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.553106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.953106 (E_RNA) where: Base-Base interactions energy: -751.270 where: short stacking energy: -346.909 Base-Backbone interact. energy: -0.750 local terms energy: -386.934068 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -73.416 flat angles C4'-P-C4' energy: -88.990 flat angles P-C4'-P energy: -66.051 tors. eta vs tors. theta energy: -103.566 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1057.960369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.960369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.560369 (E_RNA) where: Base-Base interactions energy: -562.872 where: short stacking energy: -265.393 Base-Backbone interact. energy: 0.469 local terms energy: -337.157397 where: bonds (distance) C4'-P energy: -85.285 bonds (distance) P-C4' energy: -74.352 flat angles C4'-P-C4' energy: -74.741 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1039.389306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.389306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.989306 (E_RNA) where: Base-Base interactions energy: -556.994 where: short stacking energy: -262.748 Base-Backbone interact. energy: -2.462 local terms energy: -321.533680 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -75.053 flat angles C4'-P-C4' energy: -83.105 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -827.474199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.474199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.474199 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -177.185 Base-Backbone interact. energy: 2.095 local terms energy: -270.056471 where: bonds (distance) C4'-P energy: -62.725 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1686.363791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.363791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.563791 (E_RNA) where: Base-Base interactions energy: -1012.985 where: short stacking energy: -466.714 Base-Backbone interact. energy: -1.242 local terms energy: -472.336701 where: bonds (distance) C4'-P energy: -77.996 bonds (distance) P-C4' energy: -92.451 flat angles C4'-P-C4' energy: -102.855 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -140.928 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1596.101903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.101903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.101903 (E_RNA) where: Base-Base interactions energy: -929.024 where: short stacking energy: -418.384 Base-Backbone interact. energy: -2.438 local terms energy: -466.639334 where: bonds (distance) C4'-P energy: -86.894 bonds (distance) P-C4' energy: -89.850 flat angles C4'-P-C4' energy: -92.431 flat angles P-C4'-P energy: -62.255 tors. eta vs tors. theta energy: -135.208 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1607.138084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.138084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.138084 (E_RNA) where: Base-Base interactions energy: -946.776 where: short stacking energy: -427.385 Base-Backbone interact. energy: -1.124 local terms energy: -461.238635 where: bonds (distance) C4'-P energy: -86.370 bonds (distance) P-C4' energy: -75.137 flat angles C4'-P-C4' energy: -95.148 flat angles P-C4'-P energy: -64.948 tors. eta vs tors. theta energy: -139.636 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1520.010002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.010002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.210002 (E_RNA) where: Base-Base interactions energy: -900.347 where: short stacking energy: -401.656 Base-Backbone interact. energy: -0.288 local terms energy: -437.575160 where: bonds (distance) C4'-P energy: -73.804 bonds (distance) P-C4' energy: -85.434 flat angles C4'-P-C4' energy: -100.103 flat angles P-C4'-P energy: -58.951 tors. eta vs tors. theta energy: -119.283 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1476.159716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.159716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.359716 (E_RNA) where: Base-Base interactions energy: -885.266 where: short stacking energy: -411.604 Base-Backbone interact. energy: -1.753 local terms energy: -416.341348 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -76.621 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -122.592 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1334.038564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.038564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.038564 (E_RNA) where: Base-Base interactions energy: -786.277 where: short stacking energy: -342.055 Base-Backbone interact. energy: -0.169 local terms energy: -376.592746 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -87.832 flat angles P-C4'-P energy: -66.323 tors. eta vs tors. theta energy: -94.801 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1303.893084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.893084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.093084 (E_RNA) where: Base-Base interactions energy: -757.490 where: short stacking energy: -342.695 Base-Backbone interact. energy: -0.000 local terms energy: -355.603430 where: bonds (distance) C4'-P energy: -68.496 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -92.597 Dist. restrs. and SS energy: -190.800 (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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1056.994521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.994521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.994521 (E_RNA) where: Base-Base interactions energy: -587.015 where: short stacking energy: -273.535 Base-Backbone interact. energy: -1.897 local terms energy: -306.083426 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -80.423 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1031.656866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.656866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.856866 (E_RNA) where: Base-Base interactions energy: -544.020 where: short stacking energy: -247.990 Base-Backbone interact. energy: -0.586 local terms energy: -332.250884 where: bonds (distance) C4'-P energy: -75.176 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -57.257 tors. eta vs tors. theta energy: -58.732 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -859.347418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.347418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.347418 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -204.575 Base-Backbone interact. energy: -0.739 local terms energy: -301.809207 where: bonds (distance) C4'-P energy: -77.566 bonds (distance) P-C4' energy: -65.926 flat angles C4'-P-C4' energy: -65.308 flat angles P-C4'-P energy: -47.613 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1695.147926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.147926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.747926 (E_RNA) where: Base-Base interactions energy: -1009.488 where: short stacking energy: -459.952 Base-Backbone interact. energy: 0.074 local terms energy: -491.333901 where: bonds (distance) C4'-P energy: -88.721 bonds (distance) P-C4' energy: -84.414 flat angles C4'-P-C4' energy: -100.281 flat angles P-C4'-P energy: -74.010 tors. eta vs tors. theta energy: -143.908 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1637.770633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.770633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.970633 (E_RNA) where: Base-Base interactions energy: -963.080 where: short stacking energy: -464.096 Base-Backbone interact. energy: -0.170 local terms energy: -474.721104 where: bonds (distance) C4'-P energy: -71.778 bonds (distance) P-C4' energy: -87.764 flat angles C4'-P-C4' energy: -100.514 flat angles P-C4'-P energy: -71.923 tors. eta vs tors. theta energy: -142.742 Dist. restrs. and SS energy: -199.800 (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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1590.890087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.890087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.490087 (E_RNA) where: Base-Base interactions energy: -952.615 where: short stacking energy: -452.554 Base-Backbone interact. energy: 0.152 local terms energy: -444.026698 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -82.009 flat angles C4'-P-C4' energy: -98.769 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -144.947 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1513.098977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.098977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.698977 (E_RNA) where: Base-Base interactions energy: -909.701 where: short stacking energy: -414.007 Base-Backbone interact. energy: 7.795 local terms energy: -416.793223 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -92.791 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -121.459 Dist. restrs. and SS energy: -194.400 (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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1493.435813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.435813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.035813 (E_RNA) where: Base-Base interactions energy: -882.068 where: short stacking energy: -398.657 Base-Backbone interact. energy: -1.039 local terms energy: -442.928996 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -77.462 flat angles C4'-P-C4' energy: -99.854 flat angles P-C4'-P energy: -62.618 tors. eta vs tors. theta energy: -128.448 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1316.972940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.972940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.772940 (E_RNA) where: Base-Base interactions energy: -773.522 where: short stacking energy: -351.735 Base-Backbone interact. energy: -0.788 local terms energy: -373.462298 where: bonds (distance) C4'-P energy: -74.691 bonds (distance) P-C4' energy: -74.376 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -92.450 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1274.396888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.396888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.596888 (E_RNA) where: Base-Base interactions energy: -717.749 where: short stacking energy: -325.129 Base-Backbone interact. energy: -0.321 local terms energy: -365.526216 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -86.201 Dist. restrs. and SS energy: -190.800 (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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1076.495728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.495728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.695728 (E_RNA) where: Base-Base interactions energy: -572.578 where: short stacking energy: -277.456 Base-Backbone interact. energy: 1.437 local terms energy: -350.554953 where: bonds (distance) C4'-P energy: -70.251 bonds (distance) P-C4' energy: -68.283 flat angles C4'-P-C4' energy: -86.058 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1020.873637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.873637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.473637 (E_RNA) where: Base-Base interactions energy: -528.890 where: short stacking energy: -266.660 Base-Backbone interact. energy: -3.300 local terms energy: -339.283418 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -75.873 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -64.599 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -892.485862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.485862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.085862 (E_RNA) where: Base-Base interactions energy: -455.937 where: short stacking energy: -214.728 Base-Backbone interact. energy: -0.962 local terms energy: -304.186942 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1692.263304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.263304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.063304 (E_RNA) where: Base-Base interactions energy: -1028.849 where: short stacking energy: -456.852 Base-Backbone interact. energy: -0.234 local terms energy: -466.979831 where: bonds (distance) C4'-P energy: -83.926 bonds (distance) P-C4' energy: -86.954 flat angles C4'-P-C4' energy: -93.167 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -145.073 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1610.689099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.689099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.889099 (E_RNA) where: Base-Base interactions energy: -945.562 where: short stacking energy: -439.910 Base-Backbone interact. energy: -0.450 local terms energy: -464.877744 where: bonds (distance) C4'-P energy: -82.946 bonds (distance) P-C4' energy: -87.000 flat angles C4'-P-C4' energy: -102.842 flat angles P-C4'-P energy: -56.805 tors. eta vs tors. theta energy: -135.284 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1583.852905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.852905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.252905 (E_RNA) where: Base-Base interactions energy: -926.943 where: short stacking energy: -430.968 Base-Backbone interact. energy: -0.910 local terms energy: -454.400145 where: bonds (distance) C4'-P energy: -89.383 bonds (distance) P-C4' energy: -89.415 flat angles C4'-P-C4' energy: -94.323 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -128.557 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1544.863283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.863283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.263283 (E_RNA) where: Base-Base interactions energy: -944.634 where: short stacking energy: -436.091 Base-Backbone interact. energy: -0.887 local terms energy: -424.742165 where: bonds (distance) C4'-P energy: -75.553 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -95.578 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -127.082 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1475.818984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.418984 (E_RNA) where: Base-Base interactions energy: -873.966 where: short stacking energy: -401.378 Base-Backbone interact. energy: 3.590 local terms energy: -411.042752 where: bonds (distance) C4'-P energy: -68.388 bonds (distance) P-C4' energy: -79.406 flat angles C4'-P-C4' energy: -82.349 flat angles P-C4'-P energy: -64.597 tors. eta vs tors. theta energy: -116.302 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1361.848012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.848012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.848012 (E_RNA) where: Base-Base interactions energy: -806.951 where: short stacking energy: -364.618 Base-Backbone interact. energy: -0.732 local terms energy: -383.165932 where: bonds (distance) C4'-P energy: -75.229 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -83.646 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1277.817915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.817915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.417915 (E_RNA) where: Base-Base interactions energy: -725.868 where: short stacking energy: -324.743 Base-Backbone interact. energy: -1.287 local terms energy: -356.263005 where: bonds (distance) C4'-P energy: -70.807 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -63.659 tors. eta vs tors. theta energy: -79.881 Dist. restrs. and SS energy: -194.400 (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: 253 Temperature: 1.250000 Total energy: -1051.046416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.046416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.646416 (E_RNA) where: Base-Base interactions energy: -567.523 where: short stacking energy: -277.338 Base-Backbone interact. energy: -1.175 local terms energy: -332.948505 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: -149.400 (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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1024.128639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.128639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.528639 (E_RNA) where: Base-Base interactions energy: -518.609 where: short stacking energy: -247.507 Base-Backbone interact. energy: 1.708 local terms energy: -350.627491 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -84.000 flat angles C4'-P-C4' energy: -78.267 flat angles P-C4'-P energy: -60.629 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -907.752882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.752882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.152882 (E_RNA) where: Base-Base interactions energy: -463.247 where: short stacking energy: -221.118 Base-Backbone interact. energy: -0.781 local terms energy: -305.124160 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1687.010746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.010746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.010746 (E_RNA) where: Base-Base interactions energy: -1007.165 where: short stacking energy: -453.877 Base-Backbone interact. energy: -2.069 local terms energy: -479.776612 where: bonds (distance) C4'-P energy: -73.327 bonds (distance) P-C4' energy: -90.636 flat angles C4'-P-C4' energy: -94.858 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -146.606 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1610.158586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.158586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.958586 (E_RNA) where: Base-Base interactions energy: -948.120 where: short stacking energy: -439.535 Base-Backbone interact. energy: -1.775 local terms energy: -464.063514 where: bonds (distance) C4'-P energy: -86.320 bonds (distance) P-C4' energy: -88.130 flat angles C4'-P-C4' energy: -94.503 flat angles P-C4'-P energy: -59.165 tors. eta vs tors. theta energy: -135.945 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1578.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.271863 (E_RNA) where: Base-Base interactions energy: -938.110 where: short stacking energy: -426.588 Base-Backbone interact. energy: -1.311 local terms energy: -440.850739 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -74.485 flat angles C4'-P-C4' energy: -88.994 flat angles P-C4'-P energy: -67.001 tors. eta vs tors. theta energy: -129.781 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1511.078045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.078045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.678045 (E_RNA) where: Base-Base interactions energy: -890.430 where: short stacking energy: -405.453 Base-Backbone interact. energy: -2.093 local terms energy: -451.155235 where: bonds (distance) C4'-P energy: -89.822 bonds (distance) P-C4' energy: -86.754 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -65.011 tors. eta vs tors. theta energy: -129.132 Dist. restrs. and SS energy: -167.400 (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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1486.056190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.056190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.656190 (E_RNA) where: Base-Base interactions energy: -861.723 where: short stacking energy: -396.111 Base-Backbone interact. energy: -0.779 local terms energy: -429.154350 where: bonds (distance) C4'-P energy: -78.301 bonds (distance) P-C4' energy: -79.134 flat angles C4'-P-C4' energy: -88.998 flat angles P-C4'-P energy: -66.165 tors. eta vs tors. theta energy: -116.556 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1382.846672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.846672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.846672 (E_RNA) where: Base-Base interactions energy: -814.197 where: short stacking energy: -384.427 Base-Backbone interact. energy: -1.122 local terms energy: -396.528115 where: bonds (distance) C4'-P energy: -75.752 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -95.720 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -102.327 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1307.139689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.139689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.939689 (E_RNA) where: Base-Base interactions energy: -765.994 where: short stacking energy: -347.789 Base-Backbone interact. energy: 9.897 local terms energy: -363.843184 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -79.935 flat angles C4'-P-C4' energy: -79.279 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1066.100426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.100426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.900426 (E_RNA) where: Base-Base interactions energy: -594.258 where: short stacking energy: -262.794 Base-Backbone interact. energy: -0.218 local terms energy: -311.423810 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1025.682951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.682951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.682951 (E_RNA) where: Base-Base interactions energy: -539.132 where: short stacking energy: -260.890 Base-Backbone interact. energy: 0.154 local terms energy: -333.704953 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -895.870867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.870867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.470867 (E_RNA) where: Base-Base interactions energy: -470.215 where: short stacking energy: -208.470 Base-Backbone interact. energy: -2.629 local terms energy: -282.626967 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1691.715407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.715407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.315407 (E_RNA) where: Base-Base interactions energy: -1016.329 where: short stacking energy: -479.852 Base-Backbone interact. energy: -0.841 local terms energy: -480.145256 where: bonds (distance) C4'-P energy: -91.197 bonds (distance) P-C4' energy: -86.604 flat angles C4'-P-C4' energy: -95.477 flat angles P-C4'-P energy: -66.274 tors. eta vs tors. theta energy: -140.593 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1619.245144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.245144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.045144 (E_RNA) where: Base-Base interactions energy: -959.901 where: short stacking energy: -459.339 Base-Backbone interact. energy: -0.568 local terms energy: -462.575606 where: bonds (distance) C4'-P energy: -84.413 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -98.799 flat angles P-C4'-P energy: -65.991 tors. eta vs tors. theta energy: -133.975 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1564.752400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.752400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.752400 (E_RNA) where: Base-Base interactions energy: -933.230 where: short stacking energy: -425.869 Base-Backbone interact. energy: -1.870 local terms energy: -431.652486 where: bonds (distance) C4'-P energy: -86.534 bonds (distance) P-C4' energy: -75.859 flat angles C4'-P-C4' energy: -96.191 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -124.345 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1551.928093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.928093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.728093 (E_RNA) where: Base-Base interactions energy: -935.438 where: short stacking energy: -419.952 Base-Backbone interact. energy: -0.781 local terms energy: -446.509206 where: bonds (distance) C4'-P energy: -80.327 bonds (distance) P-C4' energy: -76.147 flat angles C4'-P-C4' energy: -101.379 flat angles P-C4'-P energy: -65.175 tors. eta vs tors. theta energy: -123.481 Dist. restrs. and SS energy: -169.200 (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: 255 Temperature: 1.100000 Total energy: -1467.694019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.694019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.094019 (E_RNA) where: Base-Base interactions energy: -865.094 where: short stacking energy: -381.816 Base-Backbone interact. energy: -0.751 local terms energy: -409.248945 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -75.001 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -114.217 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1326.820668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.820668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.420668 (E_RNA) where: Base-Base interactions energy: -779.663 where: short stacking energy: -326.405 Base-Backbone interact. energy: -2.697 local terms energy: -377.060675 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -92.755 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1335.627875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.627875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.627875 (E_RNA) where: Base-Base interactions energy: -757.615 where: short stacking energy: -335.725 Base-Backbone interact. energy: -1.729 local terms energy: -387.283779 where: bonds (distance) C4'-P energy: -71.500 bonds (distance) P-C4' energy: -77.851 flat angles C4'-P-C4' energy: -81.221 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -96.949 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1092.895209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.895209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.895209 (E_RNA) where: Base-Base interactions energy: -607.730 where: short stacking energy: -284.736 Base-Backbone interact. energy: -1.665 local terms energy: -321.499896 where: bonds (distance) C4'-P energy: -80.482 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1030.986142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.986142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.186142 (E_RNA) where: Base-Base interactions energy: -550.290 where: short stacking energy: -244.537 Base-Backbone interact. energy: -2.104 local terms energy: -314.791902 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -71.216 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -862.478560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.478560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.878560 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -198.893 Base-Backbone interact. energy: -1.905 local terms energy: -274.024850 where: bonds (distance) C4'-P energy: -71.243 bonds (distance) P-C4' energy: -76.530 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1680.655619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.655619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.855619 (E_RNA) where: Base-Base interactions energy: -1009.618 where: short stacking energy: -463.609 Base-Backbone interact. energy: -0.966 local terms energy: -470.271885 where: bonds (distance) C4'-P energy: -81.857 bonds (distance) P-C4' energy: -83.920 flat angles C4'-P-C4' energy: -90.598 flat angles P-C4'-P energy: -70.950 tors. eta vs tors. theta energy: -142.947 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1638.456184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.456184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.256184 (E_RNA) where: Base-Base interactions energy: -978.842 where: short stacking energy: -455.680 Base-Backbone interact. energy: -0.487 local terms energy: -462.927750 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -77.969 flat angles C4'-P-C4' energy: -96.578 flat angles P-C4'-P energy: -69.812 tors. eta vs tors. theta energy: -140.084 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1605.102275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.102275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.102275 (E_RNA) where: Base-Base interactions energy: -974.279 where: short stacking energy: -427.751 Base-Backbone interact. energy: 0.589 local terms energy: -460.412142 where: bonds (distance) C4'-P energy: -85.369 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -95.352 flat angles P-C4'-P energy: -73.920 tors. eta vs tors. theta energy: -131.694 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1528.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.191806 (E_RNA) where: Base-Base interactions energy: -876.122 where: short stacking energy: -403.236 Base-Backbone interact. energy: -0.345 local terms energy: -450.724851 where: bonds (distance) C4'-P energy: -83.746 bonds (distance) P-C4' energy: -87.713 flat angles C4'-P-C4' energy: -86.713 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -125.043 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1474.109499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.109499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.509499 (E_RNA) where: Base-Base interactions energy: -868.751 where: short stacking energy: -385.451 Base-Backbone interact. energy: -0.799 local terms energy: -411.959222 where: bonds (distance) C4'-P energy: -66.029 bonds (distance) P-C4' energy: -80.592 flat angles C4'-P-C4' energy: -92.583 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -118.815 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1293.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.675445 (E_RNA) where: Base-Base interactions energy: -746.085 where: short stacking energy: -345.182 Base-Backbone interact. energy: -1.749 local terms energy: -379.841910 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -84.193 flat angles C4'-P-C4' energy: -90.768 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -99.974 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1286.769153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.769153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.769153 (E_RNA) where: Base-Base interactions energy: -748.214 where: short stacking energy: -333.715 Base-Backbone interact. energy: 2.642 local terms energy: -352.197516 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -91.907 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1075.301026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.301026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.901026 (E_RNA) where: Base-Base interactions energy: -565.554 where: short stacking energy: -270.132 Base-Backbone interact. energy: 1.097 local terms energy: -352.443941 where: bonds (distance) C4'-P energy: -70.721 bonds (distance) P-C4' energy: -69.207 flat angles C4'-P-C4' energy: -89.653 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -998.955727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.955727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.555727 (E_RNA) where: Base-Base interactions energy: -555.413 where: short stacking energy: -258.282 Base-Backbone interact. energy: -1.202 local terms energy: -283.940510 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -62.390 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -860.687547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.687547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.287547 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -183.882 Base-Backbone interact. energy: -0.840 local terms energy: -278.098603 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -68.789 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1684.240644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.240644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.440644 (E_RNA) where: Base-Base interactions energy: -1015.308 where: short stacking energy: -464.374 Base-Backbone interact. energy: -2.178 local terms energy: -466.954923 where: bonds (distance) C4'-P energy: -77.387 bonds (distance) P-C4' energy: -76.361 flat angles C4'-P-C4' energy: -104.273 flat angles P-C4'-P energy: -62.267 tors. eta vs tors. theta energy: -146.667 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1612.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.767243 (E_RNA) where: Base-Base interactions energy: -939.498 where: short stacking energy: -443.499 Base-Backbone interact. energy: -0.543 local terms energy: -474.725827 where: bonds (distance) C4'-P energy: -83.338 bonds (distance) P-C4' energy: -84.636 flat angles C4'-P-C4' energy: -99.192 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -142.450 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1596.494624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.494624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.294624 (E_RNA) where: Base-Base interactions energy: -964.654 where: short stacking energy: -456.533 Base-Backbone interact. energy: 1.122 local terms energy: -463.762759 where: bonds (distance) C4'-P energy: -78.389 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -101.707 flat angles P-C4'-P energy: -71.215 tors. eta vs tors. theta energy: -139.797 Dist. restrs. and SS energy: -169.200 (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: 257 Temperature: 1.050000 Total energy: -1524.528641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.528641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.528641 (E_RNA) where: Base-Base interactions energy: -897.057 where: short stacking energy: -415.498 Base-Backbone interact. energy: -0.730 local terms energy: -437.742237 where: bonds (distance) C4'-P energy: -79.462 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -130.458 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1425.417821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.417821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.817821 (E_RNA) where: Base-Base interactions energy: -826.976 where: short stacking energy: -374.620 Base-Backbone interact. energy: -0.574 local terms energy: -405.268323 where: bonds (distance) C4'-P energy: -75.186 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -111.680 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1357.153915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.153915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.753915 (E_RNA) where: Base-Base interactions energy: -752.384 where: short stacking energy: -337.719 Base-Backbone interact. energy: -0.418 local terms energy: -409.951955 where: bonds (distance) C4'-P energy: -85.729 bonds (distance) P-C4' energy: -77.903 flat angles C4'-P-C4' energy: -83.411 flat angles P-C4'-P energy: -56.972 tors. eta vs tors. theta energy: -105.937 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1266.792823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.792823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.992823 (E_RNA) where: Base-Base interactions energy: -726.826 where: short stacking energy: -339.691 Base-Backbone interact. energy: 0.436 local terms energy: -376.602079 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -80.521 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -69.545 tors. eta vs tors. theta energy: -84.088 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1076.895595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.895595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.895595 (E_RNA) where: Base-Base interactions energy: -555.314 where: short stacking energy: -276.116 Base-Backbone interact. energy: -0.793 local terms energy: -358.788713 where: bonds (distance) C4'-P energy: -71.040 bonds (distance) P-C4' energy: -90.331 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1005.021009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.021009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.221009 (E_RNA) where: Base-Base interactions energy: -534.654 where: short stacking energy: -240.335 Base-Backbone interact. energy: -0.752 local terms energy: -305.815354 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -867.782042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.782042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.182042 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -189.404 Base-Backbone interact. energy: 2.444 local terms energy: -304.254970 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -71.536 flat angles C4'-P-C4' energy: -80.541 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1699.584665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.584665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.784665 (E_RNA) where: Base-Base interactions energy: -1016.695 where: short stacking energy: -459.186 Base-Backbone interact. energy: -2.605 local terms energy: -489.484715 where: bonds (distance) C4'-P energy: -89.694 bonds (distance) P-C4' energy: -90.809 flat angles C4'-P-C4' energy: -91.516 flat angles P-C4'-P energy: -71.065 tors. eta vs tors. theta energy: -146.400 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1621.683929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.683929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.283929 (E_RNA) where: Base-Base interactions energy: -945.569 where: short stacking energy: -442.637 Base-Backbone interact. energy: -2.410 local terms energy: -479.304661 where: bonds (distance) C4'-P energy: -87.061 bonds (distance) P-C4' energy: -92.593 flat angles C4'-P-C4' energy: -92.245 flat angles P-C4'-P energy: -65.319 tors. eta vs tors. theta energy: -142.086 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1615.015453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.015453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.815453 (E_RNA) where: Base-Base interactions energy: -968.130 where: short stacking energy: -443.370 Base-Backbone interact. energy: -0.508 local terms energy: -477.177370 where: bonds (distance) C4'-P energy: -84.048 bonds (distance) P-C4' energy: -88.002 flat angles C4'-P-C4' energy: -96.876 flat angles P-C4'-P energy: -64.918 tors. eta vs tors. theta energy: -143.333 Dist. restrs. and SS energy: -169.200 (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: 258 Temperature: 1.050000 Total energy: -1535.462072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.462072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.862072 (E_RNA) where: Base-Base interactions energy: -920.867 where: short stacking energy: -442.492 Base-Backbone interact. energy: -0.890 local terms energy: -412.105238 where: bonds (distance) C4'-P energy: -79.065 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -129.232 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1444.755220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.755220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.355220 (E_RNA) where: Base-Base interactions energy: -851.538 where: short stacking energy: -373.323 Base-Backbone interact. energy: -2.769 local terms energy: -396.048908 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -87.042 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -111.258 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1344.826878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.826878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.026878 (E_RNA) where: Base-Base interactions energy: -763.876 where: short stacking energy: -334.223 Base-Backbone interact. energy: -0.731 local terms energy: -389.420025 where: bonds (distance) C4'-P energy: -85.087 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -74.453 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -94.389 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1295.507027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.507027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.107027 (E_RNA) where: Base-Base interactions energy: -763.494 where: short stacking energy: -325.366 Base-Backbone interact. energy: -1.066 local terms energy: -372.547004 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -66.968 flat angles C4'-P-C4' energy: -81.084 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -98.253 Dist. restrs. and SS energy: -158.400 (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: 258 Temperature: 1.250000 Total energy: -1079.683800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.683800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.683800 (E_RNA) where: Base-Base interactions energy: -606.960 where: short stacking energy: -288.821 Base-Backbone interact. energy: -0.380 local terms energy: -310.343938 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1022.149835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.149835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.749835 (E_RNA) where: Base-Base interactions energy: -539.606 where: short stacking energy: -252.956 Base-Backbone interact. energy: -0.186 local terms energy: -323.958365 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -79.187 flat angles C4'-P-C4' energy: -79.316 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -890.001870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.001870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.401870 (E_RNA) where: Base-Base interactions energy: -473.661 where: short stacking energy: -233.945 Base-Backbone interact. energy: -3.156 local terms energy: -274.585069 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -73.460 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1688.346740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.346740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.746740 (E_RNA) where: Base-Base interactions energy: -1005.193 where: short stacking energy: -456.119 Base-Backbone interact. energy: -1.219 local terms energy: -489.334347 where: bonds (distance) C4'-P energy: -82.024 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -104.109 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -149.925 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1654.301673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.301673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.701673 (E_RNA) where: Base-Base interactions energy: -995.994 where: short stacking energy: -454.805 Base-Backbone interact. energy: -1.255 local terms energy: -482.452751 where: bonds (distance) C4'-P energy: -87.293 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -96.007 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -142.644 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1592.393690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.393690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.193690 (E_RNA) where: Base-Base interactions energy: -941.308 where: short stacking energy: -437.861 Base-Backbone interact. energy: -0.802 local terms energy: -454.083862 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -85.374 flat angles C4'-P-C4' energy: -100.189 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -141.593 Dist. restrs. and SS energy: -196.200 (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: 259 Temperature: 1.050000 Total energy: -1536.201876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.201876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.201876 (E_RNA) where: Base-Base interactions energy: -901.426 where: short stacking energy: -430.933 Base-Backbone interact. energy: -1.355 local terms energy: -435.420535 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -99.747 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -127.751 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1470.878956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.878956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.478956 (E_RNA) where: Base-Base interactions energy: -848.856 where: short stacking energy: -386.417 Base-Backbone interact. energy: -2.941 local terms energy: -424.681474 where: bonds (distance) C4'-P energy: -87.157 bonds (distance) P-C4' energy: -82.770 flat angles C4'-P-C4' energy: -86.921 flat angles P-C4'-P energy: -58.695 tors. eta vs tors. theta energy: -109.139 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1336.207283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.207283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.807283 (E_RNA) where: Base-Base interactions energy: -789.829 where: short stacking energy: -332.963 Base-Backbone interact. energy: -0.081 local terms energy: -351.897288 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -84.225 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -93.896 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1356.383572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.383572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.383572 (E_RNA) where: Base-Base interactions energy: -804.083 where: short stacking energy: -367.515 Base-Backbone interact. energy: 1.943 local terms energy: -392.243117 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -74.735 flat angles C4'-P-C4' energy: -89.590 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -111.446 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1119.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.282976 (E_RNA) where: Base-Base interactions energy: -620.962 where: short stacking energy: -302.500 Base-Backbone interact. energy: -0.113 local terms energy: -338.207400 where: bonds (distance) C4'-P energy: -71.097 bonds (distance) P-C4' energy: -73.714 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1018.148317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.148317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.548317 (E_RNA) where: Base-Base interactions energy: -548.237 where: short stacking energy: -269.737 Base-Backbone interact. energy: -1.293 local terms energy: -312.018764 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -74.017 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -826.318318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.318318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.118318 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -201.307 Base-Backbone interact. energy: 0.345 local terms energy: -258.778594 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1694.635053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.635053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.835053 (E_RNA) where: Base-Base interactions energy: -1024.898 where: short stacking energy: -467.978 Base-Backbone interact. energy: 1.104 local terms energy: -480.041203 where: bonds (distance) C4'-P energy: -84.364 bonds (distance) P-C4' energy: -85.476 flat angles C4'-P-C4' energy: -101.624 flat angles P-C4'-P energy: -67.723 tors. eta vs tors. theta energy: -140.853 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1648.543635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.543635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.743635 (E_RNA) where: Base-Base interactions energy: -997.629 where: short stacking energy: -459.289 Base-Backbone interact. energy: -1.020 local terms energy: -477.095005 where: bonds (distance) C4'-P energy: -83.959 bonds (distance) P-C4' energy: -82.292 flat angles C4'-P-C4' energy: -97.288 flat angles P-C4'-P energy: -64.061 tors. eta vs tors. theta energy: -149.495 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1603.622650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.622650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.622650 (E_RNA) where: Base-Base interactions energy: -944.067 where: short stacking energy: -442.317 Base-Backbone interact. energy: -0.311 local terms energy: -470.245461 where: bonds (distance) C4'-P energy: -80.773 bonds (distance) P-C4' energy: -84.401 flat angles C4'-P-C4' energy: -94.459 flat angles P-C4'-P energy: -66.902 tors. eta vs tors. theta energy: -143.711 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1531.579427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.579427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.779427 (E_RNA) where: Base-Base interactions energy: -905.085 where: short stacking energy: -408.679 Base-Backbone interact. energy: -1.153 local terms energy: -425.541281 where: bonds (distance) C4'-P energy: -80.999 bonds (distance) P-C4' energy: -88.949 flat angles C4'-P-C4' energy: -84.175 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -115.532 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1461.552403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.552403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.752403 (E_RNA) where: Base-Base interactions energy: -823.288 where: short stacking energy: -390.798 Base-Backbone interact. energy: -1.047 local terms energy: -437.417209 where: bonds (distance) C4'-P energy: -86.655 bonds (distance) P-C4' energy: -78.902 flat angles C4'-P-C4' energy: -95.842 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -117.591 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1291.564258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.564258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.164258 (E_RNA) where: Base-Base interactions energy: -741.531 where: short stacking energy: -304.267 Base-Backbone interact. energy: -3.898 local terms energy: -360.735039 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -73.581 flat angles C4'-P-C4' energy: -95.894 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1309.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.527318 (E_RNA) where: Base-Base interactions energy: -770.837 where: short stacking energy: -351.983 Base-Backbone interact. energy: 1.959 local terms energy: -376.649543 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -84.138 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -96.215 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1053.591327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.591327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.791327 (E_RNA) where: Base-Base interactions energy: -557.616 where: short stacking energy: -266.648 Base-Backbone interact. energy: -1.386 local terms energy: -330.790043 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -82.144 flat angles C4'-P-C4' energy: -85.960 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1021.609437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.609437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.809437 (E_RNA) where: Base-Base interactions energy: -561.905 where: short stacking energy: -255.268 Base-Backbone interact. energy: 2.733 local terms energy: -307.637758 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -84.406 flat angles P-C4'-P energy: -55.785 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -789.850925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.850925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.250925 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -193.077 Base-Backbone interact. energy: -1.836 local terms energy: -245.460245 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1685.711863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.711863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.911863 (E_RNA) where: Base-Base interactions energy: -1004.466 where: short stacking energy: -448.498 Base-Backbone interact. energy: -1.871 local terms energy: -479.574840 where: bonds (distance) C4'-P energy: -87.903 bonds (distance) P-C4' energy: -81.959 flat angles C4'-P-C4' energy: -104.087 flat angles P-C4'-P energy: -65.691 tors. eta vs tors. theta energy: -139.935 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1666.500905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.500905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.700905 (E_RNA) where: Base-Base interactions energy: -1009.479 where: short stacking energy: -464.360 Base-Backbone interact. energy: 0.225 local terms energy: -484.446422 where: bonds (distance) C4'-P energy: -73.387 bonds (distance) P-C4' energy: -91.818 flat angles C4'-P-C4' energy: -103.034 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: -146.684 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1576.675596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.675596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.275596 (E_RNA) where: Base-Base interactions energy: -936.025 where: short stacking energy: -450.604 Base-Backbone interact. energy: -0.921 local terms energy: -445.330197 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -75.849 flat angles C4'-P-C4' energy: -90.075 flat angles P-C4'-P energy: -64.830 tors. eta vs tors. theta energy: -139.608 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1545.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.719854 (E_RNA) where: Base-Base interactions energy: -917.631 where: short stacking energy: -411.847 Base-Backbone interact. energy: -0.564 local terms energy: -432.524503 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -86.121 flat angles C4'-P-C4' energy: -91.955 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -127.517 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1475.897985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.897985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.897985 (E_RNA) where: Base-Base interactions energy: -859.569 where: short stacking energy: -394.834 Base-Backbone interact. energy: -0.637 local terms energy: -417.692236 where: bonds (distance) C4'-P energy: -86.958 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -87.731 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -120.980 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1358.230864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.230864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.430864 (E_RNA) where: Base-Base interactions energy: -794.754 where: short stacking energy: -349.878 Base-Backbone interact. energy: -2.666 local terms energy: -388.010882 where: bonds (distance) C4'-P energy: -75.281 bonds (distance) P-C4' energy: -80.774 flat angles C4'-P-C4' energy: -74.015 flat angles P-C4'-P energy: -49.628 tors. eta vs tors. theta energy: -108.312 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1278.758176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.758176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.958176 (E_RNA) where: Base-Base interactions energy: -720.382 where: short stacking energy: -332.143 Base-Backbone interact. energy: -1.729 local terms energy: -374.847655 where: bonds (distance) C4'-P energy: -81.551 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -67.671 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1045.958884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.958884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.958884 (E_RNA) where: Base-Base interactions energy: -564.471 where: short stacking energy: -268.866 Base-Backbone interact. energy: -0.675 local terms energy: -318.813021 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1009.196169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.196169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.796169 (E_RNA) where: Base-Base interactions energy: -543.469 where: short stacking energy: -237.438 Base-Backbone interact. energy: 2.066 local terms energy: -309.393535 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -803.674636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.674636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.874636 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -180.975 Base-Backbone interact. energy: 4.354 local terms energy: -283.362760 where: bonds (distance) C4'-P energy: -70.078 bonds (distance) P-C4' energy: -71.532 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1682.896849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.896849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.696849 (E_RNA) where: Base-Base interactions energy: -1005.334 where: short stacking energy: -469.619 Base-Backbone interact. energy: -3.683 local terms energy: -477.680300 where: bonds (distance) C4'-P energy: -78.374 bonds (distance) P-C4' energy: -85.903 flat angles C4'-P-C4' energy: -103.493 flat angles P-C4'-P energy: -68.417 tors. eta vs tors. theta energy: -141.494 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1681.239312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.239312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.039312 (E_RNA) where: Base-Base interactions energy: -1007.751 where: short stacking energy: -468.006 Base-Backbone interact. energy: -1.368 local terms energy: -493.920585 where: bonds (distance) C4'-P energy: -93.248 bonds (distance) P-C4' energy: -90.461 flat angles C4'-P-C4' energy: -95.283 flat angles P-C4'-P energy: -62.848 tors. eta vs tors. theta energy: -152.081 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1569.135181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.135181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.135181 (E_RNA) where: Base-Base interactions energy: -915.465 where: short stacking energy: -424.982 Base-Backbone interact. energy: 0.107 local terms energy: -455.777028 where: bonds (distance) C4'-P energy: -77.984 bonds (distance) P-C4' energy: -72.790 flat angles C4'-P-C4' energy: -97.447 flat angles P-C4'-P energy: -71.883 tors. eta vs tors. theta energy: -135.672 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1564.089220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.089220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.889220 (E_RNA) where: Base-Base interactions energy: -908.504 where: short stacking energy: -424.177 Base-Backbone interact. energy: -2.191 local terms energy: -457.194120 where: bonds (distance) C4'-P energy: -81.119 bonds (distance) P-C4' energy: -86.492 flat angles C4'-P-C4' energy: -92.902 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -134.914 Dist. restrs. and SS energy: -196.200 (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: 262 Temperature: 1.100000 Total energy: -1440.625834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.625834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.825834 (E_RNA) where: Base-Base interactions energy: -832.667 where: short stacking energy: -398.001 Base-Backbone interact. energy: -2.373 local terms energy: -414.786119 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -74.949 flat angles C4'-P-C4' energy: -96.183 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -110.937 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1350.891865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.891865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.691865 (E_RNA) where: Base-Base interactions energy: -778.508 where: short stacking energy: -334.247 Base-Backbone interact. energy: 1.906 local terms energy: -405.090054 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -80.221 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -109.477 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1253.996481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.996481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.196481 (E_RNA) where: Base-Base interactions energy: -692.159 where: short stacking energy: -322.135 Base-Backbone interact. energy: -1.738 local terms energy: -369.299705 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -69.928 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -65.795 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -190.800 (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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1068.566712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.566712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.766712 (E_RNA) where: Base-Base interactions energy: -581.419 where: short stacking energy: -259.109 Base-Backbone interact. energy: -2.992 local terms energy: -329.355374 where: bonds (distance) C4'-P energy: -79.274 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -63.347 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1045.779169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.779169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.579169 (E_RNA) where: Base-Base interactions energy: -546.968 where: short stacking energy: -237.982 Base-Backbone interact. energy: 0.334 local terms energy: -338.945655 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -70.188 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -58.865 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -874.098915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.098915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.698915 (E_RNA) where: Base-Base interactions energy: -463.480 where: short stacking energy: -219.817 Base-Backbone interact. energy: 3.048 local terms energy: -291.266647 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -86.112 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1698.796335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.796335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.996335 (E_RNA) where: Base-Base interactions energy: -1023.666 where: short stacking energy: -459.357 Base-Backbone interact. energy: -0.806 local terms energy: -474.524847 where: bonds (distance) C4'-P energy: -85.007 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -102.217 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -145.538 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1675.793204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.793204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.793204 (E_RNA) where: Base-Base interactions energy: -1033.059 where: short stacking energy: -480.858 Base-Backbone interact. energy: -1.188 local terms energy: -470.546649 where: bonds (distance) C4'-P energy: -77.176 bonds (distance) P-C4' energy: -91.431 flat angles C4'-P-C4' energy: -94.531 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -152.440 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1590.867412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.867412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.667412 (E_RNA) where: Base-Base interactions energy: -940.098 where: short stacking energy: -443.436 Base-Backbone interact. energy: -1.845 local terms energy: -452.724223 where: bonds (distance) C4'-P energy: -69.217 bonds (distance) P-C4' energy: -88.364 flat angles C4'-P-C4' energy: -93.105 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -136.229 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1553.330601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.330601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.330601 (E_RNA) where: Base-Base interactions energy: -916.048 where: short stacking energy: -416.725 Base-Backbone interact. energy: -0.641 local terms energy: -438.641815 where: bonds (distance) C4'-P energy: -82.191 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -90.864 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -131.952 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1461.746756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.746756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.546756 (E_RNA) where: Base-Base interactions energy: -847.362 where: short stacking energy: -384.248 Base-Backbone interact. energy: 0.208 local terms energy: -418.392125 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -76.220 flat angles C4'-P-C4' energy: -98.544 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -115.388 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1312.435152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.435152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.035152 (E_RNA) where: Base-Base interactions energy: -757.112 where: short stacking energy: -343.243 Base-Backbone interact. energy: -1.478 local terms energy: -368.445602 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -87.710 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -101.225 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1300.481901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.481901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.281901 (E_RNA) where: Base-Base interactions energy: -760.136 where: short stacking energy: -342.392 Base-Backbone interact. energy: -1.815 local terms energy: -378.331236 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -77.938 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -106.917 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1062.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.690826 (E_RNA) where: Base-Base interactions energy: -557.801 where: short stacking energy: -255.473 Base-Backbone interact. energy: 0.540 local terms energy: -343.429470 where: bonds (distance) C4'-P energy: -71.913 bonds (distance) P-C4' energy: -77.496 flat angles C4'-P-C4' energy: -88.661 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1012.669577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.669577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.669577 (E_RNA) where: Base-Base interactions energy: -536.598 where: short stacking energy: -252.989 Base-Backbone interact. energy: -0.674 local terms energy: -313.397807 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -82.596 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -888.937129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.937129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.337129 (E_RNA) where: Base-Base interactions energy: -456.892 where: short stacking energy: -214.841 Base-Backbone interact. energy: 4.005 local terms energy: -288.450720 where: bonds (distance) C4'-P energy: -66.931 bonds (distance) P-C4' energy: -88.774 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1699.345416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.345416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.345416 (E_RNA) where: Base-Base interactions energy: -1016.417 where: short stacking energy: -489.935 Base-Backbone interact. energy: -0.860 local terms energy: -484.068293 where: bonds (distance) C4'-P energy: -75.781 bonds (distance) P-C4' energy: -89.738 flat angles C4'-P-C4' energy: -97.037 flat angles P-C4'-P energy: -76.764 tors. eta vs tors. theta energy: -144.749 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1664.319754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.319754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.719754 (E_RNA) where: Base-Base interactions energy: -1022.875 where: short stacking energy: -484.687 Base-Backbone interact. energy: 0.370 local terms energy: -467.214650 where: bonds (distance) C4'-P energy: -71.484 bonds (distance) P-C4' energy: -84.777 flat angles C4'-P-C4' energy: -98.971 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -149.528 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1582.340416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.340416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.540416 (E_RNA) where: Base-Base interactions energy: -936.853 where: short stacking energy: -430.162 Base-Backbone interact. energy: -1.470 local terms energy: -444.216807 where: bonds (distance) C4'-P energy: -89.912 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -92.296 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -131.978 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1543.988540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.988540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.988540 (E_RNA) where: Base-Base interactions energy: -911.785 where: short stacking energy: -415.837 Base-Backbone interact. energy: -1.871 local terms energy: -432.332894 where: bonds (distance) C4'-P energy: -70.835 bonds (distance) P-C4' energy: -81.237 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -127.986 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1438.007378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.007378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.607378 (E_RNA) where: Base-Base interactions energy: -833.801 where: short stacking energy: -369.133 Base-Backbone interact. energy: -1.618 local terms energy: -408.189170 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -85.460 flat angles C4'-P-C4' energy: -86.377 flat angles P-C4'-P energy: -63.876 tors. eta vs tors. theta energy: -107.692 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1346.696152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.696152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.696152 (E_RNA) where: Base-Base interactions energy: -753.956 where: short stacking energy: -365.254 Base-Backbone interact. energy: 1.034 local terms energy: -404.773887 where: bonds (distance) C4'-P energy: -83.072 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -90.126 flat angles P-C4'-P energy: -56.224 tors. eta vs tors. theta energy: -98.335 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1330.143315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.143315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.943315 (E_RNA) where: Base-Base interactions energy: -765.186 where: short stacking energy: -337.425 Base-Backbone interact. energy: -1.324 local terms energy: -394.433452 where: bonds (distance) C4'-P energy: -77.492 bonds (distance) P-C4' energy: -72.347 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -96.186 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1025.010445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.010445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.010445 (E_RNA) where: Base-Base interactions energy: -560.142 where: short stacking energy: -254.475 Base-Backbone interact. energy: -0.509 local terms energy: -302.360126 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -83.584 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1057.621558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.621558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.021558 (E_RNA) where: Base-Base interactions energy: -556.951 where: short stacking energy: -257.968 Base-Backbone interact. energy: -1.419 local terms energy: -342.650895 where: bonds (distance) C4'-P energy: -77.891 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -71.523 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -959.412090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.812090 (E_RNA) where: Base-Base interactions energy: -507.256 where: short stacking energy: -227.156 Base-Backbone interact. energy: -1.166 local terms energy: -294.390047 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -72.601 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -54.692 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1701.111150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.111150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.311150 (E_RNA) where: Base-Base interactions energy: -1021.026 where: short stacking energy: -467.008 Base-Backbone interact. energy: -1.687 local terms energy: -478.597831 where: bonds (distance) C4'-P energy: -81.998 bonds (distance) P-C4' energy: -87.644 flat angles C4'-P-C4' energy: -97.687 flat angles P-C4'-P energy: -66.102 tors. eta vs tors. theta energy: -145.167 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1647.656119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.656119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.056119 (E_RNA) where: Base-Base interactions energy: -993.487 where: short stacking energy: -446.525 Base-Backbone interact. energy: -0.599 local terms energy: -478.970970 where: bonds (distance) C4'-P energy: -86.569 bonds (distance) P-C4' energy: -80.689 flat angles C4'-P-C4' energy: -96.661 flat angles P-C4'-P energy: -65.428 tors. eta vs tors. theta energy: -149.623 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1589.661164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.661164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.261164 (E_RNA) where: Base-Base interactions energy: -929.446 where: short stacking energy: -419.847 Base-Backbone interact. energy: -1.818 local terms energy: -463.997351 where: bonds (distance) C4'-P energy: -82.308 bonds (distance) P-C4' energy: -87.535 flat angles C4'-P-C4' energy: -96.754 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -135.277 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1548.346667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.346667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.346667 (E_RNA) where: Base-Base interactions energy: -902.674 where: short stacking energy: -413.590 Base-Backbone interact. energy: -1.524 local terms energy: -446.148848 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -93.854 flat angles C4'-P-C4' energy: -93.476 flat angles P-C4'-P energy: -66.325 tors. eta vs tors. theta energy: -128.251 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1470.624445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.624445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.024445 (E_RNA) where: Base-Base interactions energy: -854.251 where: short stacking energy: -401.686 Base-Backbone interact. energy: -0.697 local terms energy: -423.076917 where: bonds (distance) C4'-P energy: -80.899 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -91.986 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -121.392 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1351.347876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.347876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.347876 (E_RNA) where: Base-Base interactions energy: -791.021 where: short stacking energy: -359.149 Base-Backbone interact. energy: 2.823 local terms energy: -392.149869 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -82.708 flat angles P-C4'-P energy: -62.941 tors. eta vs tors. theta energy: -102.285 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1298.267820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.267820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.667820 (E_RNA) where: Base-Base interactions energy: -732.510 where: short stacking energy: -331.283 Base-Backbone interact. energy: -0.067 local terms energy: -382.090691 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -84.125 flat angles C4'-P-C4' energy: -86.027 flat angles P-C4'-P energy: -60.372 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1087.124016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.124016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.924016 (E_RNA) where: Base-Base interactions energy: -585.409 where: short stacking energy: -267.476 Base-Backbone interact. energy: -0.378 local terms energy: -341.136834 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -85.550 flat angles C4'-P-C4' energy: -73.953 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -992.028456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.028456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.628456 (E_RNA) where: Base-Base interactions energy: -516.618 where: short stacking energy: -250.542 Base-Backbone interact. energy: 0.309 local terms energy: -317.319412 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -965.959515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.559515 (E_RNA) where: Base-Base interactions energy: -505.754 where: short stacking energy: -227.766 Base-Backbone interact. energy: -0.580 local terms energy: -301.224792 where: bonds (distance) C4'-P energy: -72.969 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1688.901755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.901755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.501755 (E_RNA) where: Base-Base interactions energy: -1026.522 where: short stacking energy: -477.015 Base-Backbone interact. energy: -0.943 local terms energy: -485.036718 where: bonds (distance) C4'-P energy: -85.993 bonds (distance) P-C4' energy: -84.693 flat angles C4'-P-C4' energy: -101.564 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -150.159 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1693.134096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.134096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.534096 (E_RNA) where: Base-Base interactions energy: -1019.154 where: short stacking energy: -468.458 Base-Backbone interact. energy: -0.432 local terms energy: -471.948355 where: bonds (distance) C4'-P energy: -89.616 bonds (distance) P-C4' energy: -75.487 flat angles C4'-P-C4' energy: -92.173 flat angles P-C4'-P energy: -72.482 tors. eta vs tors. theta energy: -142.191 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1580.230706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.230706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.030706 (E_RNA) where: Base-Base interactions energy: -930.086 where: short stacking energy: -445.941 Base-Backbone interact. energy: -0.703 local terms energy: -453.241729 where: bonds (distance) C4'-P energy: -77.237 bonds (distance) P-C4' energy: -81.421 flat angles C4'-P-C4' energy: -98.553 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -133.614 Dist. restrs. and SS energy: -196.200 (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: 266 Temperature: 1.050000 Total energy: -1549.199059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.199059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.399059 (E_RNA) where: Base-Base interactions energy: -898.405 where: short stacking energy: -395.548 Base-Backbone interact. energy: -1.258 local terms energy: -449.735396 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -76.037 flat angles C4'-P-C4' energy: -94.228 flat angles P-C4'-P energy: -65.249 tors. eta vs tors. theta energy: -128.175 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1474.161382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.161382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.961382 (E_RNA) where: Base-Base interactions energy: -869.413 where: short stacking energy: -387.299 Base-Backbone interact. energy: -1.159 local terms energy: -407.388918 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -75.342 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -67.761 tors. eta vs tors. theta energy: -119.076 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1311.153864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.153864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.953864 (E_RNA) where: Base-Base interactions energy: -772.255 where: short stacking energy: -356.389 Base-Backbone interact. energy: -1.970 local terms energy: -367.728729 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -76.584 flat angles C4'-P-C4' energy: -79.273 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1263.067453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.067453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.267453 (E_RNA) where: Base-Base interactions energy: -689.955 where: short stacking energy: -316.970 Base-Backbone interact. energy: 3.469 local terms energy: -385.780966 where: bonds (distance) C4'-P energy: -84.262 bonds (distance) P-C4' energy: -73.786 flat angles C4'-P-C4' energy: -82.647 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -100.088 Dist. restrs. and SS energy: -190.800 (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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1044.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.330670 (E_RNA) where: Base-Base interactions energy: -571.607 where: short stacking energy: -265.750 Base-Backbone interact. energy: -0.534 local terms energy: -316.190013 where: bonds (distance) C4'-P energy: -81.820 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1014.227165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.227165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.827165 (E_RNA) where: Base-Base interactions energy: -543.121 where: short stacking energy: -240.442 Base-Backbone interact. energy: 1.838 local terms energy: -314.543229 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -78.907 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -947.292201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.292201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.492201 (E_RNA) where: Base-Base interactions energy: -518.999 where: short stacking energy: -233.345 Base-Backbone interact. energy: -2.643 local terms energy: -270.849686 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1711.497717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.497717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.897717 (E_RNA) where: Base-Base interactions energy: -1047.642 where: short stacking energy: -480.189 Base-Backbone interact. energy: -0.971 local terms energy: -488.283915 where: bonds (distance) C4'-P energy: -93.878 bonds (distance) P-C4' energy: -88.439 flat angles C4'-P-C4' energy: -91.756 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -152.544 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1684.750843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.750843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.950843 (E_RNA) where: Base-Base interactions energy: -1000.925 where: short stacking energy: -457.313 Base-Backbone interact. energy: -0.802 local terms energy: -483.223054 where: bonds (distance) C4'-P energy: -85.701 bonds (distance) P-C4' energy: -90.103 flat angles C4'-P-C4' energy: -99.224 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -146.340 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1590.083377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.083377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.883377 (E_RNA) where: Base-Base interactions energy: -933.859 where: short stacking energy: -449.796 Base-Backbone interact. energy: -0.318 local terms energy: -459.707094 where: bonds (distance) C4'-P energy: -72.266 bonds (distance) P-C4' energy: -79.138 flat angles C4'-P-C4' energy: -101.004 flat angles P-C4'-P energy: -67.366 tors. eta vs tors. theta energy: -139.932 Dist. restrs. and SS energy: -196.200 (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: 267 Temperature: 1.050000 Total energy: -1514.571172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.571172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.571172 (E_RNA) where: Base-Base interactions energy: -898.382 where: short stacking energy: -394.348 Base-Backbone interact. energy: 0.374 local terms energy: -418.562829 where: bonds (distance) C4'-P energy: -73.319 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -104.818 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -111.158 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1450.397419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.397419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.197419 (E_RNA) where: Base-Base interactions energy: -839.100 where: short stacking energy: -382.019 Base-Backbone interact. energy: -1.367 local terms energy: -413.730461 where: bonds (distance) C4'-P energy: -87.682 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -85.292 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -117.441 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1367.443912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.443912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.243912 (E_RNA) where: Base-Base interactions energy: -786.356 where: short stacking energy: -372.284 Base-Backbone interact. energy: -1.025 local terms energy: -410.863255 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -77.679 flat angles C4'-P-C4' energy: -93.397 flat angles P-C4'-P energy: -58.354 tors. eta vs tors. theta energy: -104.148 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1254.358269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.358269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.958269 (E_RNA) where: Base-Base interactions energy: -716.666 where: short stacking energy: -328.296 Base-Backbone interact. energy: -2.171 local terms energy: -350.121096 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -87.829 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -91.394 Dist. restrs. and SS energy: -185.400 (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: 267 Temperature: 1.250000 Total energy: -1054.900598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.900598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.900598 (E_RNA) where: Base-Base interactions energy: -554.033 where: short stacking energy: -250.135 Base-Backbone interact. energy: 0.102 local terms energy: -338.969835 where: bonds (distance) C4'-P energy: -75.106 bonds (distance) P-C4' energy: -71.590 flat angles C4'-P-C4' energy: -70.173 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1023.981847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.981847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.381847 (E_RNA) where: Base-Base interactions energy: -568.959 where: short stacking energy: -288.370 Base-Backbone interact. energy: -1.789 local terms energy: -296.634319 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -68.755 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -933.855635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.855635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.455635 (E_RNA) where: Base-Base interactions energy: -500.346 where: short stacking energy: -254.191 Base-Backbone interact. energy: -0.274 local terms energy: -292.835156 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1704.855023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.855023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.855023 (E_RNA) where: Base-Base interactions energy: -1033.861 where: short stacking energy: -482.014 Base-Backbone interact. energy: -0.719 local terms energy: -472.275278 where: bonds (distance) C4'-P energy: -78.218 bonds (distance) P-C4' energy: -78.222 flat angles C4'-P-C4' energy: -104.017 flat angles P-C4'-P energy: -60.506 tors. eta vs tors. theta energy: -151.312 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1648.476343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.476343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.276343 (E_RNA) where: Base-Base interactions energy: -1007.674 where: short stacking energy: -469.138 Base-Backbone interact. energy: -0.373 local terms energy: -462.229424 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -81.680 flat angles C4'-P-C4' energy: -98.360 flat angles P-C4'-P energy: -71.101 tors. eta vs tors. theta energy: -143.131 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1584.649181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.649181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.649181 (E_RNA) where: Base-Base interactions energy: -941.632 where: short stacking energy: -436.210 Base-Backbone interact. energy: -1.315 local terms energy: -452.701726 where: bonds (distance) C4'-P energy: -85.098 bonds (distance) P-C4' energy: -82.055 flat angles C4'-P-C4' energy: -96.535 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -140.702 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1538.475985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.475985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.275985 (E_RNA) where: Base-Base interactions energy: -922.381 where: short stacking energy: -426.833 Base-Backbone interact. energy: 1.128 local terms energy: -430.023392 where: bonds (distance) C4'-P energy: -76.686 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -98.959 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -122.555 Dist. restrs. and SS energy: -187.200 (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: 268 Temperature: 1.100000 Total energy: -1448.476647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.476647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.876647 (E_RNA) where: Base-Base interactions energy: -859.651 where: short stacking energy: -387.664 Base-Backbone interact. energy: -1.963 local terms energy: -385.262133 where: bonds (distance) C4'-P energy: -67.355 bonds (distance) P-C4' energy: -73.085 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -115.135 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1386.521319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.521319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.121319 (E_RNA) where: Base-Base interactions energy: -823.418 where: short stacking energy: -344.390 Base-Backbone interact. energy: -1.077 local terms energy: -394.626223 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -81.668 flat angles C4'-P-C4' energy: -82.329 flat angles P-C4'-P energy: -57.454 tors. eta vs tors. theta energy: -98.684 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1293.068743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.068743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.468743 (E_RNA) where: Base-Base interactions energy: -746.406 where: short stacking energy: -330.249 Base-Backbone interact. energy: -0.028 local terms energy: -354.034659 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -104.453 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1053.794152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.794152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.194152 (E_RNA) where: Base-Base interactions energy: -571.032 where: short stacking energy: -276.022 Base-Backbone interact. energy: 1.476 local terms energy: -318.638354 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1043.065674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.065674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.065674 (E_RNA) where: Base-Base interactions energy: -531.364 where: short stacking energy: -244.414 Base-Backbone interact. energy: -1.427 local terms energy: -348.274523 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -88.816 flat angles C4'-P-C4' energy: -82.358 flat angles P-C4'-P energy: -59.520 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -957.589377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.589377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.789377 (E_RNA) where: Base-Base interactions energy: -508.919 where: short stacking energy: -230.118 Base-Backbone interact. energy: -2.793 local terms energy: -291.077615 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1708.938093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.938093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.138093 (E_RNA) where: Base-Base interactions energy: -1036.407 where: short stacking energy: -479.450 Base-Backbone interact. energy: -0.568 local terms energy: -472.163216 where: bonds (distance) C4'-P energy: -83.070 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -100.593 flat angles P-C4'-P energy: -67.048 tors. eta vs tors. theta energy: -145.071 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1660.001862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.001862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.201862 (E_RNA) where: Base-Base interactions energy: -1008.602 where: short stacking energy: -462.397 Base-Backbone interact. energy: -0.547 local terms energy: -478.053103 where: bonds (distance) C4'-P energy: -92.305 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -93.813 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -148.033 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1582.114542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.114542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.714542 (E_RNA) where: Base-Base interactions energy: -917.237 where: short stacking energy: -432.789 Base-Backbone interact. energy: -1.018 local terms energy: -469.459883 where: bonds (distance) C4'-P energy: -87.012 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -87.267 flat angles P-C4'-P energy: -70.928 tors. eta vs tors. theta energy: -139.165 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1554.319946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.319946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.319946 (E_RNA) where: Base-Base interactions energy: -906.915 where: short stacking energy: -420.536 Base-Backbone interact. energy: -0.914 local terms energy: -448.490894 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -87.908 flat angles C4'-P-C4' energy: -97.340 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -131.642 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1454.188031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.188031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.388031 (E_RNA) where: Base-Base interactions energy: -856.463 where: short stacking energy: -393.779 Base-Backbone interact. energy: -1.014 local terms energy: -405.911650 where: bonds (distance) C4'-P energy: -73.243 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -94.006 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -112.588 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1333.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.208780 (E_RNA) where: Base-Base interactions energy: -752.849 where: short stacking energy: -340.146 Base-Backbone interact. energy: -3.374 local terms energy: -394.985943 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -92.391 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -65.544 tors. eta vs tors. theta energy: -98.337 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1320.105059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.105059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.105059 (E_RNA) where: Base-Base interactions energy: -772.730 where: short stacking energy: -334.026 Base-Backbone interact. energy: -1.637 local terms energy: -374.737593 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -81.540 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -89.862 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1065.979626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.979626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.979626 (E_RNA) where: Base-Base interactions energy: -571.880 where: short stacking energy: -273.509 Base-Backbone interact. energy: 0.553 local terms energy: -332.652771 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -76.170 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1032.851551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.851551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.051551 (E_RNA) where: Base-Base interactions energy: -543.718 where: short stacking energy: -272.388 Base-Backbone interact. energy: -1.426 local terms energy: -332.907669 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -83.757 flat angles C4'-P-C4' energy: -69.468 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -959.302228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.302228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.102228 (E_RNA) where: Base-Base interactions energy: -515.346 where: short stacking energy: -247.831 Base-Backbone interact. energy: -1.244 local terms energy: -291.511921 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -88.305 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1707.320136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.320136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.920136 (E_RNA) where: Base-Base interactions energy: -1040.475 where: short stacking energy: -487.437 Base-Backbone interact. energy: -0.622 local terms energy: -471.822340 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -98.083 flat angles P-C4'-P energy: -71.993 tors. eta vs tors. theta energy: -142.986 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1652.044745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.044745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.244745 (E_RNA) where: Base-Base interactions energy: -1014.100 where: short stacking energy: -460.471 Base-Backbone interact. energy: 1.553 local terms energy: -466.697284 where: bonds (distance) C4'-P energy: -69.807 bonds (distance) P-C4' energy: -81.269 flat angles C4'-P-C4' energy: -102.700 flat angles P-C4'-P energy: -67.441 tors. eta vs tors. theta energy: -145.481 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1594.625413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.625413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.425413 (E_RNA) where: Base-Base interactions energy: -938.428 where: short stacking energy: -439.560 Base-Backbone interact. energy: -0.179 local terms energy: -459.818591 where: bonds (distance) C4'-P energy: -84.974 bonds (distance) P-C4' energy: -80.905 flat angles C4'-P-C4' energy: -93.563 flat angles P-C4'-P energy: -63.073 tors. eta vs tors. theta energy: -137.303 Dist. restrs. and SS energy: -196.200 (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: 270 Temperature: 1.050000 Total energy: -1539.724340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.724340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.324340 (E_RNA) where: Base-Base interactions energy: -913.100 where: short stacking energy: -419.185 Base-Backbone interact. energy: -2.062 local terms energy: -439.162488 where: bonds (distance) C4'-P energy: -81.803 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -97.997 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -135.874 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1435.045974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.045974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.245974 (E_RNA) where: Base-Base interactions energy: -816.310 where: short stacking energy: -381.310 Base-Backbone interact. energy: -0.952 local terms energy: -426.983919 where: bonds (distance) C4'-P energy: -71.980 bonds (distance) P-C4' energy: -91.004 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -114.272 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1280.694977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.694977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.294977 (E_RNA) where: Base-Base interactions energy: -721.217 where: short stacking energy: -341.016 Base-Backbone interact. energy: 1.160 local terms energy: -375.237456 where: bonds (distance) C4'-P energy: -82.557 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -69.281 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -98.485 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1351.333920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.333920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.733920 (E_RNA) where: Base-Base interactions energy: -802.070 where: short stacking energy: -360.810 Base-Backbone interact. energy: 2.314 local terms energy: -385.977833 where: bonds (distance) C4'-P energy: -70.468 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -93.427 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -94.117 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1057.482279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.482279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.482279 (E_RNA) where: Base-Base interactions energy: -559.656 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.546 local terms energy: -335.280013 where: bonds (distance) C4'-P energy: -67.007 bonds (distance) P-C4' energy: -76.621 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -55.384 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1008.541927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.541927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.341927 (E_RNA) where: Base-Base interactions energy: -531.434 where: short stacking energy: -265.644 Base-Backbone interact. energy: -1.089 local terms energy: -315.819476 where: bonds (distance) C4'-P energy: -83.306 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -978.128714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.128714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.528714 (E_RNA) where: Base-Base interactions energy: -509.955 where: short stacking energy: -227.594 Base-Backbone interact. energy: 0.509 local terms energy: -312.083051 where: bonds (distance) C4'-P energy: -72.452 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -74.505 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1704.390279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.390279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.990279 (E_RNA) where: Base-Base interactions energy: -1044.195 where: short stacking energy: -483.524 Base-Backbone interact. energy: -0.801 local terms energy: -464.994286 where: bonds (distance) C4'-P energy: -87.375 bonds (distance) P-C4' energy: -83.691 flat angles C4'-P-C4' energy: -98.540 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -143.643 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1668.833846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.833846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.833846 (E_RNA) where: Base-Base interactions energy: -996.455 where: short stacking energy: -469.915 Base-Backbone interact. energy: -1.715 local terms energy: -490.663236 where: bonds (distance) C4'-P energy: -83.992 bonds (distance) P-C4' energy: -87.930 flat angles C4'-P-C4' energy: -103.488 flat angles P-C4'-P energy: -66.129 tors. eta vs tors. theta energy: -149.124 Dist. restrs. and SS energy: -180.000 (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: 271 Temperature: 1.000000 Total energy: -1608.394966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.394966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.994966 (E_RNA) where: Base-Base interactions energy: -946.587 where: short stacking energy: -437.183 Base-Backbone interact. energy: -1.534 local terms energy: -465.873480 where: bonds (distance) C4'-P energy: -81.622 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -96.102 flat angles P-C4'-P energy: -76.146 tors. eta vs tors. theta energy: -139.842 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1551.288997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.288997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.688997 (E_RNA) where: Base-Base interactions energy: -897.614 where: short stacking energy: -429.074 Base-Backbone interact. energy: 0.557 local terms energy: -452.631775 where: bonds (distance) C4'-P energy: -75.653 bonds (distance) P-C4' energy: -81.225 flat angles C4'-P-C4' energy: -93.925 flat angles P-C4'-P energy: -69.950 tors. eta vs tors. theta energy: -131.878 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1447.612076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.612076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.412076 (E_RNA) where: Base-Base interactions energy: -849.685 where: short stacking energy: -372.941 Base-Backbone interact. energy: -0.538 local terms energy: -401.188477 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -70.000 flat angles C4'-P-C4' energy: -92.672 flat angles P-C4'-P energy: -61.252 tors. eta vs tors. theta energy: -106.779 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1375.476672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.476672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.676672 (E_RNA) where: Base-Base interactions energy: -809.835 where: short stacking energy: -385.597 Base-Backbone interact. energy: -0.244 local terms energy: -401.597694 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -77.841 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -56.512 tors. eta vs tors. theta energy: -119.389 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1234.329691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.329691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.329691 (E_RNA) where: Base-Base interactions energy: -666.558 where: short stacking energy: -321.256 Base-Backbone interact. energy: 0.000 local terms energy: -378.772063 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -80.667 flat angles C4'-P-C4' energy: -89.943 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -86.093 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1101.689674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.689674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.889674 (E_RNA) where: Base-Base interactions energy: -611.307 where: short stacking energy: -294.879 Base-Backbone interact. energy: -3.711 local terms energy: -322.872011 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1014.359084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.359084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.559084 (E_RNA) where: Base-Base interactions energy: -552.721 where: short stacking energy: -259.134 Base-Backbone interact. energy: 1.514 local terms energy: -308.352147 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -980.015159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.015159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.015159 (E_RNA) where: Base-Base interactions energy: -535.027 where: short stacking energy: -260.544 Base-Backbone interact. energy: -0.088 local terms energy: -291.899771 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1698.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.348351 (E_RNA) where: Base-Base interactions energy: -1018.878 where: short stacking energy: -469.086 Base-Backbone interact. energy: 0.894 local terms energy: -504.365074 where: bonds (distance) C4'-P energy: -84.870 bonds (distance) P-C4' energy: -93.423 flat angles C4'-P-C4' energy: -102.949 flat angles P-C4'-P energy: -68.753 tors. eta vs tors. theta energy: -154.370 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1679.145702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.145702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.745702 (E_RNA) where: Base-Base interactions energy: -994.505 where: short stacking energy: -460.621 Base-Backbone interact. energy: -1.624 local terms energy: -488.616565 where: bonds (distance) C4'-P energy: -84.620 bonds (distance) P-C4' energy: -89.184 flat angles C4'-P-C4' energy: -99.999 flat angles P-C4'-P energy: -66.965 tors. eta vs tors. theta energy: -147.848 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1596.348520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.348520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.748520 (E_RNA) where: Base-Base interactions energy: -930.376 where: short stacking energy: -448.567 Base-Backbone interact. energy: -1.709 local terms energy: -462.663401 where: bonds (distance) C4'-P energy: -77.741 bonds (distance) P-C4' energy: -75.599 flat angles C4'-P-C4' energy: -94.753 flat angles P-C4'-P energy: -75.226 tors. eta vs tors. theta energy: -139.345 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1526.076144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.076144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.476144 (E_RNA) where: Base-Base interactions energy: -910.886 where: short stacking energy: -406.969 Base-Backbone interact. energy: -1.818 local terms energy: -420.772135 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -84.509 flat angles C4'-P-C4' energy: -88.400 flat angles P-C4'-P energy: -64.563 tors. eta vs tors. theta energy: -114.870 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1451.241196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.241196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.641196 (E_RNA) where: Base-Base interactions energy: -833.040 where: short stacking energy: -382.449 Base-Backbone interact. energy: -0.309 local terms energy: -425.292519 where: bonds (distance) C4'-P energy: -82.893 bonds (distance) P-C4' energy: -85.926 flat angles C4'-P-C4' energy: -88.511 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -118.327 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1324.038225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.038225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.438225 (E_RNA) where: Base-Base interactions energy: -789.190 where: short stacking energy: -358.761 Base-Backbone interact. energy: 3.976 local terms energy: -382.224013 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -87.590 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -104.530 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1243.582626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.582626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.182626 (E_RNA) where: Base-Base interactions energy: -710.806 where: short stacking energy: -352.393 Base-Backbone interact. energy: -0.324 local terms energy: -356.052236 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -78.612 flat angles C4'-P-C4' energy: -72.561 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -100.843 Dist. restrs. and SS energy: -176.400 (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: 272 Temperature: 1.250000 Total energy: -1045.977020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.977020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.977020 (E_RNA) where: Base-Base interactions energy: -567.904 where: short stacking energy: -261.917 Base-Backbone interact. energy: -1.974 local terms energy: -314.099201 where: bonds (distance) C4'-P energy: -74.046 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -80.862 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1037.166460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.166460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.966460 (E_RNA) where: Base-Base interactions energy: -539.601 where: short stacking energy: -271.231 Base-Backbone interact. energy: -1.899 local terms energy: -335.466138 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -88.365 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -984.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.016068 (E_RNA) where: Base-Base interactions energy: -512.827 where: short stacking energy: -237.858 Base-Backbone interact. energy: -1.961 local terms energy: -309.227692 where: bonds (distance) C4'-P energy: -63.579 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1721.101277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.101277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.901277 (E_RNA) where: Base-Base interactions energy: -1044.156 where: short stacking energy: -482.256 Base-Backbone interact. energy: 1.246 local terms energy: -499.990915 where: bonds (distance) C4'-P energy: -91.603 bonds (distance) P-C4' energy: -86.954 flat angles C4'-P-C4' energy: -103.061 flat angles P-C4'-P energy: -67.251 tors. eta vs tors. theta energy: -151.122 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1680.097622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.097622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.097622 (E_RNA) where: Base-Base interactions energy: -1000.144 where: short stacking energy: -480.735 Base-Backbone interact. energy: -1.585 local terms energy: -480.368121 where: bonds (distance) C4'-P energy: -88.452 bonds (distance) P-C4' energy: -76.353 flat angles C4'-P-C4' energy: -89.297 flat angles P-C4'-P energy: -72.157 tors. eta vs tors. theta energy: -154.110 Dist. restrs. and SS energy: -198.000 (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: 273 Temperature: 1.000000 Total energy: -1574.022791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.022791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.022791 (E_RNA) where: Base-Base interactions energy: -921.740 where: short stacking energy: -427.696 Base-Backbone interact. energy: -3.506 local terms energy: -450.776788 where: bonds (distance) C4'-P energy: -76.916 bonds (distance) P-C4' energy: -92.047 flat angles C4'-P-C4' energy: -89.429 flat angles P-C4'-P energy: -61.133 tors. eta vs tors. theta energy: -131.252 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1502.901008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.901008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.101008 (E_RNA) where: Base-Base interactions energy: -861.324 where: short stacking energy: -401.127 Base-Backbone interact. energy: -1.102 local terms energy: -449.674615 where: bonds (distance) C4'-P energy: -81.158 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -92.352 flat angles P-C4'-P energy: -72.383 tors. eta vs tors. theta energy: -121.296 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1448.886538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.886538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.086538 (E_RNA) where: Base-Base interactions energy: -839.037 where: short stacking energy: -375.543 Base-Backbone interact. energy: 2.245 local terms energy: -412.294875 where: bonds (distance) C4'-P energy: -74.176 bonds (distance) P-C4' energy: -79.262 flat angles C4'-P-C4' energy: -91.323 flat angles P-C4'-P energy: -57.911 tors. eta vs tors. theta energy: -109.624 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1285.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.849463 (E_RNA) where: Base-Base interactions energy: -750.908 where: short stacking energy: -345.440 Base-Backbone interact. energy: -1.772 local terms energy: -369.169293 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -68.079 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -60.366 tors. eta vs tors. theta energy: -103.930 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1257.593788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.593788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.993788 (E_RNA) where: Base-Base interactions energy: -703.839 where: short stacking energy: -321.920 Base-Backbone interact. energy: 2.480 local terms energy: -363.634023 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -77.699 flat angles C4'-P-C4' energy: -76.552 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1030.810127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.810127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.010127 (E_RNA) where: Base-Base interactions energy: -552.140 where: short stacking energy: -259.377 Base-Backbone interact. energy: 1.499 local terms energy: -316.369283 where: bonds (distance) C4'-P energy: -73.140 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -78.006 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1035.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.262710 (E_RNA) where: Base-Base interactions energy: -540.238 where: short stacking energy: -258.222 Base-Backbone interact. energy: -0.416 local terms energy: -336.608978 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -80.822 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -952.224761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.224761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.824761 (E_RNA) where: Base-Base interactions energy: -483.212 where: short stacking energy: -221.907 Base-Backbone interact. energy: 5.382 local terms energy: -315.994511 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -85.024 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1721.016715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.016715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.416715 (E_RNA) where: Base-Base interactions energy: -1047.452 where: short stacking energy: -487.006 Base-Backbone interact. energy: -0.386 local terms energy: -480.579000 where: bonds (distance) C4'-P energy: -77.166 bonds (distance) P-C4' energy: -82.699 flat angles C4'-P-C4' energy: -98.803 flat angles P-C4'-P energy: -74.784 tors. eta vs tors. theta energy: -147.128 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1659.682250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.682250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.682250 (E_RNA) where: Base-Base interactions energy: -993.933 where: short stacking energy: -451.861 Base-Backbone interact. energy: 0.654 local terms energy: -495.402964 where: bonds (distance) C4'-P energy: -88.405 bonds (distance) P-C4' energy: -83.109 flat angles C4'-P-C4' energy: -99.592 flat angles P-C4'-P energy: -74.640 tors. eta vs tors. theta energy: -149.656 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1532.174567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.174567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.574567 (E_RNA) where: Base-Base interactions energy: -879.483 where: short stacking energy: -412.389 Base-Backbone interact. energy: -0.934 local terms energy: -459.157476 where: bonds (distance) C4'-P energy: -84.050 bonds (distance) P-C4' energy: -79.911 flat angles C4'-P-C4' energy: -92.924 flat angles P-C4'-P energy: -75.994 tors. eta vs tors. theta energy: -126.277 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1549.642008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.642008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.242008 (E_RNA) where: Base-Base interactions energy: -920.424 where: short stacking energy: -419.832 Base-Backbone interact. energy: 0.551 local terms energy: -435.369570 where: bonds (distance) C4'-P energy: -77.937 bonds (distance) P-C4' energy: -78.279 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -126.676 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1479.600727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.600727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.000727 (E_RNA) where: Base-Base interactions energy: -853.430 where: short stacking energy: -387.893 Base-Backbone interact. energy: 1.405 local terms energy: -425.975520 where: bonds (distance) C4'-P energy: -84.499 bonds (distance) P-C4' energy: -79.980 flat angles C4'-P-C4' energy: -87.770 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -117.289 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1326.269144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.269144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.469144 (E_RNA) where: Base-Base interactions energy: -796.314 where: short stacking energy: -340.747 Base-Backbone interact. energy: -0.662 local terms energy: -365.493736 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -82.453 flat angles C4'-P-C4' energy: -83.007 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -98.075 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1242.487747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.487747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.287747 (E_RNA) where: Base-Base interactions energy: -698.347 where: short stacking energy: -315.003 Base-Backbone interact. energy: -1.044 local terms energy: -355.896019 where: bonds (distance) C4'-P energy: -65.713 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -87.663 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1069.949924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.949924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.149924 (E_RNA) where: Base-Base interactions energy: -561.303 where: short stacking energy: -265.626 Base-Backbone interact. energy: -1.262 local terms energy: -352.585062 where: bonds (distance) C4'-P energy: -80.257 bonds (distance) P-C4' energy: -83.373 flat angles C4'-P-C4' energy: -76.171 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1015.750320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.750320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.550320 (E_RNA) where: Base-Base interactions energy: -550.381 where: short stacking energy: -257.867 Base-Backbone interact. energy: 0.667 local terms energy: -314.836444 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -79.416 flat angles C4'-P-C4' energy: -77.929 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -963.228842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.228842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.228842 (E_RNA) where: Base-Base interactions energy: -514.104 where: short stacking energy: -234.101 Base-Backbone interact. energy: -0.589 local terms energy: -286.536293 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -84.060 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1733.830805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.830805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.030805 (E_RNA) where: Base-Base interactions energy: -1033.916 where: short stacking energy: -483.425 Base-Backbone interact. energy: -2.091 local terms energy: -498.023691 where: bonds (distance) C4'-P energy: -86.326 bonds (distance) P-C4' energy: -84.808 flat angles C4'-P-C4' energy: -107.235 flat angles P-C4'-P energy: -64.873 tors. eta vs tors. theta energy: -154.782 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1659.099714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.099714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.299714 (E_RNA) where: Base-Base interactions energy: -1019.725 where: short stacking energy: -470.747 Base-Backbone interact. energy: -0.287 local terms energy: -466.287755 where: bonds (distance) C4'-P energy: -70.425 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -107.554 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -151.195 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1534.688879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.688879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.488879 (E_RNA) where: Base-Base interactions energy: -894.925 where: short stacking energy: -407.482 Base-Backbone interact. energy: -2.047 local terms energy: -441.516994 where: bonds (distance) C4'-P energy: -85.044 bonds (distance) P-C4' energy: -77.833 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -118.023 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1564.914032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.914032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.914032 (E_RNA) where: Base-Base interactions energy: -915.041 where: short stacking energy: -436.727 Base-Backbone interact. energy: -1.470 local terms energy: -450.402775 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -84.313 flat angles C4'-P-C4' energy: -94.196 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -139.043 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1488.215431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.215431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.615431 (E_RNA) where: Base-Base interactions energy: -888.542 where: short stacking energy: -412.211 Base-Backbone interact. energy: 0.425 local terms energy: -407.497930 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -84.637 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -125.976 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1307.462001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.462001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.662001 (E_RNA) where: Base-Base interactions energy: -748.626 where: short stacking energy: -336.157 Base-Backbone interact. energy: -1.558 local terms energy: -393.478182 where: bonds (distance) C4'-P energy: -71.076 bonds (distance) P-C4' energy: -84.922 flat angles C4'-P-C4' energy: -89.526 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -95.999 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1226.027866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.027866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.427866 (E_RNA) where: Base-Base interactions energy: -674.702 where: short stacking energy: -316.195 Base-Backbone interact. energy: -1.727 local terms energy: -365.999073 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -74.879 flat angles C4'-P-C4' energy: -88.028 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1059.058618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.058618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.858618 (E_RNA) where: Base-Base interactions energy: -555.466 where: short stacking energy: -255.235 Base-Backbone interact. energy: -1.652 local terms energy: -341.740000 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -79.528 flat angles C4'-P-C4' energy: -78.652 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1034.842503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.842503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.242503 (E_RNA) where: Base-Base interactions energy: -553.523 where: short stacking energy: -265.164 Base-Backbone interact. energy: -0.046 local terms energy: -324.673774 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -71.978 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -61.788 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -998.479769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.479769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.679769 (E_RNA) where: Base-Base interactions energy: -521.920 where: short stacking energy: -237.519 Base-Backbone interact. energy: -0.733 local terms energy: -312.026771 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -76.748 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1710.687801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.687801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.687801 (E_RNA) where: Base-Base interactions energy: -1054.286 where: short stacking energy: -481.529 Base-Backbone interact. energy: -1.851 local terms energy: -456.550961 where: bonds (distance) C4'-P energy: -83.343 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -93.004 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -149.644 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1664.969942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.969942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.769942 (E_RNA) where: Base-Base interactions energy: -1037.248 where: short stacking energy: -458.556 Base-Backbone interact. energy: -0.980 local terms energy: -448.541977 where: bonds (distance) C4'-P energy: -74.729 bonds (distance) P-C4' energy: -83.028 flat angles C4'-P-C4' energy: -92.009 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -147.772 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1532.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.812963 (E_RNA) where: Base-Base interactions energy: -889.056 where: short stacking energy: -404.665 Base-Backbone interact. energy: 0.387 local terms energy: -444.144607 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -82.211 flat angles C4'-P-C4' energy: -90.199 flat angles P-C4'-P energy: -77.006 tors. eta vs tors. theta energy: -118.822 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1512.559444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.559444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.759444 (E_RNA) where: Base-Base interactions energy: -855.015 where: short stacking energy: -420.251 Base-Backbone interact. energy: -0.717 local terms energy: -466.027319 where: bonds (distance) C4'-P energy: -88.317 bonds (distance) P-C4' energy: -94.275 flat angles C4'-P-C4' energy: -93.665 flat angles P-C4'-P energy: -59.351 tors. eta vs tors. theta energy: -130.420 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1480.709384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.709384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.309384 (E_RNA) where: Base-Base interactions energy: -874.568 where: short stacking energy: -380.625 Base-Backbone interact. energy: -0.934 local terms energy: -410.807460 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -89.413 flat angles C4'-P-C4' energy: -83.824 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -122.169 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1329.912554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.912554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.312554 (E_RNA) where: Base-Base interactions energy: -790.093 where: short stacking energy: -358.915 Base-Backbone interact. energy: -1.500 local terms energy: -381.719544 where: bonds (distance) C4'-P energy: -78.126 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -112.774 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1211.483680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.483680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.283680 (E_RNA) where: Base-Base interactions energy: -658.705 where: short stacking energy: -307.804 Base-Backbone interact. energy: 0.159 local terms energy: -365.738150 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -79.593 flat angles P-C4'-P energy: -61.749 tors. eta vs tors. theta energy: -82.222 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1093.936352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.936352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.136352 (E_RNA) where: Base-Base interactions energy: -600.134 where: short stacking energy: -283.278 Base-Backbone interact. energy: -1.094 local terms energy: -328.908524 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1067.879769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.879769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.079769 (E_RNA) where: Base-Base interactions energy: -572.882 where: short stacking energy: -269.214 Base-Backbone interact. energy: -0.693 local terms energy: -339.504418 where: bonds (distance) C4'-P energy: -72.596 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -79.696 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -984.980075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.980075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.580075 (E_RNA) where: Base-Base interactions energy: -549.399 where: short stacking energy: -256.571 Base-Backbone interact. energy: -1.189 local terms energy: -275.993028 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1705.928515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.928515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.728515 (E_RNA) where: Base-Base interactions energy: -1016.048 where: short stacking energy: -494.308 Base-Backbone interact. energy: 0.785 local terms energy: -494.465217 where: bonds (distance) C4'-P energy: -81.569 bonds (distance) P-C4' energy: -85.166 flat angles C4'-P-C4' energy: -100.100 flat angles P-C4'-P energy: -72.967 tors. eta vs tors. theta energy: -154.663 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1654.019949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.019949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.219949 (E_RNA) where: Base-Base interactions energy: -1002.719 where: short stacking energy: -457.027 Base-Backbone interact. energy: -0.548 local terms energy: -477.953618 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -89.791 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -66.491 tors. eta vs tors. theta energy: -146.904 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1551.378328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.378328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.178328 (E_RNA) where: Base-Base interactions energy: -919.454 where: short stacking energy: -416.730 Base-Backbone interact. energy: -0.622 local terms energy: -444.102223 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -100.568 flat angles P-C4'-P energy: -68.363 tors. eta vs tors. theta energy: -123.874 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1539.294719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.294719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.894719 (E_RNA) where: Base-Base interactions energy: -917.805 where: short stacking energy: -422.720 Base-Backbone interact. energy: -0.469 local terms energy: -426.620650 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -91.794 flat angles P-C4'-P energy: -66.648 tors. eta vs tors. theta energy: -121.252 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1472.133306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.133306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.933306 (E_RNA) where: Base-Base interactions energy: -855.577 where: short stacking energy: -388.562 Base-Backbone interact. energy: -3.330 local terms energy: -417.025683 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -91.155 flat angles P-C4'-P energy: -66.757 tors. eta vs tors. theta energy: -121.374 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1296.872097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.872097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.472097 (E_RNA) where: Base-Base interactions energy: -724.539 where: short stacking energy: -339.606 Base-Backbone interact. energy: -1.673 local terms energy: -385.260121 where: bonds (distance) C4'-P energy: -74.450 bonds (distance) P-C4' energy: -81.643 flat angles C4'-P-C4' energy: -89.061 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -92.346 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1312.613167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.613167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.013167 (E_RNA) where: Base-Base interactions energy: -789.848 where: short stacking energy: -351.898 Base-Backbone interact. energy: -2.129 local terms energy: -355.036188 where: bonds (distance) C4'-P energy: -71.212 bonds (distance) P-C4' energy: -76.460 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -102.327 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1061.048626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.048626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.048626 (E_RNA) where: Base-Base interactions energy: -581.152 where: short stacking energy: -268.442 Base-Backbone interact. energy: -1.057 local terms energy: -316.839901 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1019.700118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.700118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.100118 (E_RNA) where: Base-Base interactions energy: -547.486 where: short stacking energy: -251.928 Base-Backbone interact. energy: -0.069 local terms energy: -315.544981 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -76.165 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -971.317560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.317560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.717560 (E_RNA) where: Base-Base interactions energy: -516.564 where: short stacking energy: -242.833 Base-Backbone interact. energy: -1.140 local terms energy: -297.013883 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1709.259453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.259453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.059453 (E_RNA) where: Base-Base interactions energy: -1020.398 where: short stacking energy: -470.960 Base-Backbone interact. energy: 1.033 local terms energy: -493.693874 where: bonds (distance) C4'-P energy: -86.735 bonds (distance) P-C4' energy: -83.656 flat angles C4'-P-C4' energy: -97.808 flat angles P-C4'-P energy: -75.849 tors. eta vs tors. theta energy: -149.646 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1695.930698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.930698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.730698 (E_RNA) where: Base-Base interactions energy: -1054.008 where: short stacking energy: -477.073 Base-Backbone interact. energy: -0.336 local terms energy: -463.385879 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -80.104 flat angles C4'-P-C4' energy: -91.866 flat angles P-C4'-P energy: -77.493 tors. eta vs tors. theta energy: -147.718 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1626.774700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.774700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.774700 (E_RNA) where: Base-Base interactions energy: -964.772 where: short stacking energy: -447.538 Base-Backbone interact. energy: -2.455 local terms energy: -461.547584 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -80.525 flat angles C4'-P-C4' energy: -95.433 flat angles P-C4'-P energy: -69.424 tors. eta vs tors. theta energy: -140.395 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1507.882214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.882214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.882214 (E_RNA) where: Base-Base interactions energy: -886.435 where: short stacking energy: -414.751 Base-Backbone interact. energy: -1.190 local terms energy: -431.257147 where: bonds (distance) C4'-P energy: -75.600 bonds (distance) P-C4' energy: -80.875 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -127.451 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1482.088439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.088439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.288439 (E_RNA) where: Base-Base interactions energy: -848.827 where: short stacking energy: -382.502 Base-Backbone interact. energy: -1.868 local terms energy: -431.593366 where: bonds (distance) C4'-P energy: -81.995 bonds (distance) P-C4' energy: -73.378 flat angles C4'-P-C4' energy: -92.775 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -125.843 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1323.820726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.820726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.620726 (E_RNA) where: Base-Base interactions energy: -739.789 where: short stacking energy: -347.273 Base-Backbone interact. energy: -1.398 local terms energy: -386.434098 where: bonds (distance) C4'-P energy: -84.509 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -101.232 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1263.869594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.869594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.869594 (E_RNA) where: Base-Base interactions energy: -747.212 where: short stacking energy: -333.356 Base-Backbone interact. energy: -1.299 local terms energy: -353.359112 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -73.637 flat angles C4'-P-C4' energy: -79.846 flat angles P-C4'-P energy: -60.222 tors. eta vs tors. theta energy: -85.127 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1057.635536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.635536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.835536 (E_RNA) where: Base-Base interactions energy: -570.978 where: short stacking energy: -276.697 Base-Backbone interact. energy: 2.268 local terms energy: -334.125778 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -76.168 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -47.885 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1037.126302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.126302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.326302 (E_RNA) where: Base-Base interactions energy: -527.832 where: short stacking energy: -250.321 Base-Backbone interact. energy: -0.458 local terms energy: -345.036520 where: bonds (distance) C4'-P energy: -70.880 bonds (distance) P-C4' energy: -75.492 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -74.850 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -968.942041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.942041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.542041 (E_RNA) where: Base-Base interactions energy: -500.608 where: short stacking energy: -224.465 Base-Backbone interact. energy: 4.556 local terms energy: -314.490757 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -76.962 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1693.326211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.326211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.726211 (E_RNA) where: Base-Base interactions energy: -1011.323 where: short stacking energy: -467.586 Base-Backbone interact. energy: -0.528 local terms energy: -479.875987 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -77.325 flat angles C4'-P-C4' energy: -99.948 flat angles P-C4'-P energy: -65.535 tors. eta vs tors. theta energy: -152.098 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1699.522442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.522442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.122442 (E_RNA) where: Base-Base interactions energy: -1036.352 where: short stacking energy: -488.298 Base-Backbone interact. energy: -0.932 local terms energy: -485.838128 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -77.829 flat angles C4'-P-C4' energy: -102.187 flat angles P-C4'-P energy: -71.532 tors. eta vs tors. theta energy: -155.607 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1604.216205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.216205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.016205 (E_RNA) where: Base-Base interactions energy: -946.436 where: short stacking energy: -452.635 Base-Backbone interact. energy: -0.284 local terms energy: -461.296262 where: bonds (distance) C4'-P energy: -82.316 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -95.228 flat angles P-C4'-P energy: -62.495 tors. eta vs tors. theta energy: -150.286 Dist. restrs. and SS energy: -196.200 (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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1517.456992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.456992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.656992 (E_RNA) where: Base-Base interactions energy: -905.263 where: short stacking energy: -425.701 Base-Backbone interact. energy: -0.079 local terms energy: -421.314147 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -73.832 flat angles C4'-P-C4' energy: -87.923 flat angles P-C4'-P energy: -65.526 tors. eta vs tors. theta energy: -124.266 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1459.809115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.809115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.609115 (E_RNA) where: Base-Base interactions energy: -863.139 where: short stacking energy: -370.277 Base-Backbone interact. energy: -1.218 local terms energy: -399.251383 where: bonds (distance) C4'-P energy: -67.602 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -91.705 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -107.756 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1348.910770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.910770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.110770 (E_RNA) where: Base-Base interactions energy: -744.596 where: short stacking energy: -345.909 Base-Backbone interact. energy: -1.364 local terms energy: -412.150382 where: bonds (distance) C4'-P energy: -84.208 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -94.129 flat angles P-C4'-P energy: -57.371 tors. eta vs tors. theta energy: -106.008 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1302.431777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.431777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.431777 (E_RNA) where: Base-Base interactions energy: -743.758 where: short stacking energy: -343.517 Base-Backbone interact. energy: -1.173 local terms energy: -395.500858 where: bonds (distance) C4'-P energy: -73.589 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -105.734 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1089.486501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.486501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.086501 (E_RNA) where: Base-Base interactions energy: -585.937 where: short stacking energy: -283.821 Base-Backbone interact. energy: 1.326 local terms energy: -346.476010 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -82.939 flat angles P-C4'-P energy: -57.651 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1035.795186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.795186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.595186 (E_RNA) where: Base-Base interactions energy: -550.634 where: short stacking energy: -248.503 Base-Backbone interact. energy: -0.362 local terms energy: -324.599775 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -73.850 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -959.761035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.761035 (E_RNA) where: Base-Base interactions energy: -519.378 where: short stacking energy: -223.809 Base-Backbone interact. energy: 1.905 local terms energy: -289.287369 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1705.475440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.475440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.075440 (E_RNA) where: Base-Base interactions energy: -1037.317 where: short stacking energy: -465.417 Base-Backbone interact. energy: -1.168 local terms energy: -490.590582 where: bonds (distance) C4'-P energy: -85.281 bonds (distance) P-C4' energy: -80.434 flat angles C4'-P-C4' energy: -101.204 flat angles P-C4'-P energy: -77.528 tors. eta vs tors. theta energy: -146.144 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1676.791312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.791312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.191312 (E_RNA) where: Base-Base interactions energy: -1008.998 where: short stacking energy: -464.268 Base-Backbone interact. energy: 0.181 local terms energy: -475.373954 where: bonds (distance) C4'-P energy: -79.391 bonds (distance) P-C4' energy: -81.665 flat angles C4'-P-C4' energy: -96.750 flat angles P-C4'-P energy: -73.957 tors. eta vs tors. theta energy: -143.611 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1582.798666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.798666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.598666 (E_RNA) where: Base-Base interactions energy: -925.278 where: short stacking energy: -433.998 Base-Backbone interact. energy: -1.774 local terms energy: -459.547126 where: bonds (distance) C4'-P energy: -77.739 bonds (distance) P-C4' energy: -87.404 flat angles C4'-P-C4' energy: -96.551 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -140.578 Dist. restrs. and SS energy: -196.200 (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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1493.552502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.552502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.352502 (E_RNA) where: Base-Base interactions energy: -861.959 where: short stacking energy: -398.297 Base-Backbone interact. energy: 0.162 local terms energy: -435.555705 where: bonds (distance) C4'-P energy: -80.171 bonds (distance) P-C4' energy: -80.567 flat angles C4'-P-C4' energy: -89.798 flat angles P-C4'-P energy: -65.297 tors. eta vs tors. theta energy: -119.723 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1487.118112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.118112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.918112 (E_RNA) where: Base-Base interactions energy: -881.515 where: short stacking energy: -406.867 Base-Backbone interact. energy: -0.136 local terms energy: -409.267688 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -96.452 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -117.537 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1325.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.437508 (E_RNA) where: Base-Base interactions energy: -746.375 where: short stacking energy: -338.780 Base-Backbone interact. energy: -3.745 local terms energy: -382.317040 where: bonds (distance) C4'-P energy: -75.862 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1267.916207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.916207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.916207 (E_RNA) where: Base-Base interactions energy: -742.922 where: short stacking energy: -325.445 Base-Backbone interact. energy: 0.198 local terms energy: -354.192409 where: bonds (distance) C4'-P energy: -71.049 bonds (distance) P-C4' energy: -61.123 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -94.358 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1100.916628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.916628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.516628 (E_RNA) where: Base-Base interactions energy: -613.065 where: short stacking energy: -282.963 Base-Backbone interact. energy: -2.331 local terms energy: -327.120461 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1018.248348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.248348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.048348 (E_RNA) where: Base-Base interactions energy: -543.688 where: short stacking energy: -255.844 Base-Backbone interact. energy: -1.536 local terms energy: -312.824648 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -72.661 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -987.867976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.867976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.667976 (E_RNA) where: Base-Base interactions energy: -513.903 where: short stacking energy: -228.603 Base-Backbone interact. energy: -1.467 local terms energy: -312.297615 where: bonds (distance) C4'-P energy: -78.450 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1687.461968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.461968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.061968 (E_RNA) where: Base-Base interactions energy: -1020.697 where: short stacking energy: -455.081 Base-Backbone interact. energy: -1.599 local terms energy: -488.765568 where: bonds (distance) C4'-P energy: -85.574 bonds (distance) P-C4' energy: -90.815 flat angles C4'-P-C4' energy: -91.466 flat angles P-C4'-P energy: -75.682 tors. eta vs tors. theta energy: -145.230 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1675.802980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.802980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.002980 (E_RNA) where: Base-Base interactions energy: -979.068 where: short stacking energy: -467.805 Base-Backbone interact. energy: -0.820 local terms energy: -496.114489 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -99.257 flat angles C4'-P-C4' energy: -100.905 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -156.103 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1584.003665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.003665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.603665 (E_RNA) where: Base-Base interactions energy: -934.476 where: short stacking energy: -424.157 Base-Backbone interact. energy: -0.672 local terms energy: -454.456276 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -84.929 flat angles C4'-P-C4' energy: -102.552 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -132.786 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1483.308264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.308264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.108264 (E_RNA) where: Base-Base interactions energy: -875.670 where: short stacking energy: -408.728 Base-Backbone interact. energy: -0.469 local terms energy: -410.968857 where: bonds (distance) C4'-P energy: -74.082 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -89.265 flat angles P-C4'-P energy: -59.849 tors. eta vs tors. theta energy: -116.325 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1469.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.196706 (E_RNA) where: Base-Base interactions energy: -868.332 where: short stacking energy: -406.087 Base-Backbone interact. energy: -1.312 local terms energy: -401.552498 where: bonds (distance) C4'-P energy: -83.387 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -98.236 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -108.177 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1371.790010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.790010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.390010 (E_RNA) where: Base-Base interactions energy: -751.193 where: short stacking energy: -342.498 Base-Backbone interact. energy: 1.247 local terms energy: -427.444067 where: bonds (distance) C4'-P energy: -87.131 bonds (distance) P-C4' energy: -81.499 flat angles C4'-P-C4' energy: -91.462 flat angles P-C4'-P energy: -65.138 tors. eta vs tors. theta energy: -102.215 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1253.487362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.487362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.087362 (E_RNA) where: Base-Base interactions energy: -710.248 where: short stacking energy: -334.846 Base-Backbone interact. energy: -0.950 local terms energy: -383.889083 where: bonds (distance) C4'-P energy: -66.515 bonds (distance) P-C4' energy: -79.996 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -89.151 Dist. restrs. and SS energy: -158.400 (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: 281 Temperature: 1.250000 Total energy: -1111.548062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.548062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.348062 (E_RNA) where: Base-Base interactions energy: -590.898 where: short stacking energy: -287.862 Base-Backbone interact. energy: -2.806 local terms energy: -357.643751 where: bonds (distance) C4'-P energy: -73.151 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -84.246 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1042.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.600428 (E_RNA) where: Base-Base interactions energy: -560.213 where: short stacking energy: -262.327 Base-Backbone interact. energy: -1.077 local terms energy: -322.309978 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -74.751 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -999.350916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.350916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.750916 (E_RNA) where: Base-Base interactions energy: -543.757 where: short stacking energy: -257.619 Base-Backbone interact. energy: 0.483 local terms energy: -299.477653 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1697.157656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.157656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.357656 (E_RNA) where: Base-Base interactions energy: -1029.125 where: short stacking energy: -482.219 Base-Backbone interact. energy: 2.258 local terms energy: -506.490403 where: bonds (distance) C4'-P energy: -94.065 bonds (distance) P-C4' energy: -89.341 flat angles C4'-P-C4' energy: -107.183 flat angles P-C4'-P energy: -68.736 tors. eta vs tors. theta energy: -147.166 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1670.682890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.682890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.082890 (E_RNA) where: Base-Base interactions energy: -985.733 where: short stacking energy: -471.363 Base-Backbone interact. energy: -1.721 local terms energy: -481.629273 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -92.347 flat angles C4'-P-C4' energy: -101.616 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -149.670 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1594.159198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.159198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.359198 (E_RNA) where: Base-Base interactions energy: -941.874 where: short stacking energy: -424.060 Base-Backbone interact. energy: -1.523 local terms energy: -450.961783 where: bonds (distance) C4'-P energy: -75.612 bonds (distance) P-C4' energy: -87.044 flat angles C4'-P-C4' energy: -97.496 flat angles P-C4'-P energy: -63.128 tors. eta vs tors. theta energy: -127.681 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1506.418502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.418502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.418502 (E_RNA) where: Base-Base interactions energy: -875.020 where: short stacking energy: -398.010 Base-Backbone interact. energy: -1.916 local terms energy: -431.482510 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -91.602 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1478.932034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.932034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.332034 (E_RNA) where: Base-Base interactions energy: -874.379 where: short stacking energy: -383.721 Base-Backbone interact. energy: 2.081 local terms energy: -405.034234 where: bonds (distance) C4'-P energy: -73.291 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -79.336 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -120.317 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1381.573934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.573934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.573934 (E_RNA) where: Base-Base interactions energy: -791.392 where: short stacking energy: -357.655 Base-Backbone interact. energy: -0.372 local terms energy: -391.810152 where: bonds (distance) C4'-P energy: -81.907 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -96.341 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -113.042 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1248.772867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.772867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.172867 (E_RNA) where: Base-Base interactions energy: -716.697 where: short stacking energy: -327.907 Base-Backbone interact. energy: 0.134 local terms energy: -375.610422 where: bonds (distance) C4'-P energy: -77.904 bonds (distance) P-C4' energy: -69.720 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -87.836 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1078.145574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.145574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.945574 (E_RNA) where: Base-Base interactions energy: -577.695 where: short stacking energy: -267.112 Base-Backbone interact. energy: -1.474 local terms energy: -347.777360 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -78.009 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1071.078566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.078566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.678566 (E_RNA) where: Base-Base interactions energy: -570.328 where: short stacking energy: -252.264 Base-Backbone interact. energy: -0.577 local terms energy: -341.773851 where: bonds (distance) C4'-P energy: -79.882 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1006.371980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.371980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.171980 (E_RNA) where: Base-Base interactions energy: -544.414 where: short stacking energy: -251.689 Base-Backbone interact. energy: -2.480 local terms energy: -308.278138 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -75.976 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1693.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.293780 (E_RNA) where: Base-Base interactions energy: -1045.413 where: short stacking energy: -480.161 Base-Backbone interact. energy: -1.207 local terms energy: -470.673532 where: bonds (distance) C4'-P energy: -83.318 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -102.500 flat angles P-C4'-P energy: -62.646 tors. eta vs tors. theta energy: -147.718 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1683.706701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.706701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.706701 (E_RNA) where: Base-Base interactions energy: -1007.427 where: short stacking energy: -460.966 Base-Backbone interact. energy: -0.278 local terms energy: -478.001954 where: bonds (distance) C4'-P energy: -86.920 bonds (distance) P-C4' energy: -90.113 flat angles C4'-P-C4' energy: -95.186 flat angles P-C4'-P energy: -60.527 tors. eta vs tors. theta energy: -145.256 Dist. restrs. and SS energy: -198.000 (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: 283 Temperature: 1.000000 Total energy: -1581.476321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.476321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.476321 (E_RNA) where: Base-Base interactions energy: -943.972 where: short stacking energy: -414.568 Base-Backbone interact. energy: 4.332 local terms energy: -443.837160 where: bonds (distance) C4'-P energy: -86.605 bonds (distance) P-C4' energy: -73.048 flat angles C4'-P-C4' energy: -99.232 flat angles P-C4'-P energy: -59.552 tors. eta vs tors. theta energy: -125.400 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1475.227708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.227708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.627708 (E_RNA) where: Base-Base interactions energy: -864.656 where: short stacking energy: -405.906 Base-Backbone interact. energy: -1.097 local terms energy: -407.874564 where: bonds (distance) C4'-P energy: -67.110 bonds (distance) P-C4' energy: -69.893 flat angles C4'-P-C4' energy: -90.630 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -119.899 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1484.677060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.677060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.077060 (E_RNA) where: Base-Base interactions energy: -859.555 where: short stacking energy: -389.128 Base-Backbone interact. energy: -1.299 local terms energy: -431.223188 where: bonds (distance) C4'-P energy: -75.834 bonds (distance) P-C4' energy: -82.394 flat angles C4'-P-C4' energy: -85.470 flat angles P-C4'-P energy: -63.233 tors. eta vs tors. theta energy: -124.293 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1380.606216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.606216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.806216 (E_RNA) where: Base-Base interactions energy: -786.278 where: short stacking energy: -348.551 Base-Backbone interact. energy: -1.269 local terms energy: -393.259265 where: bonds (distance) C4'-P energy: -71.740 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -86.753 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -110.978 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1244.184552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.184552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.984552 (E_RNA) where: Base-Base interactions energy: -691.611 where: short stacking energy: -315.185 Base-Backbone interact. energy: -0.559 local terms energy: -391.814398 where: bonds (distance) C4'-P energy: -83.778 bonds (distance) P-C4' energy: -78.327 flat angles C4'-P-C4' energy: -84.452 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -91.940 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1076.199568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.199568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.799568 (E_RNA) where: Base-Base interactions energy: -599.892 where: short stacking energy: -271.572 Base-Backbone interact. energy: 1.468 local terms energy: -319.375237 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -72.475 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1009.494588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.494588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.694588 (E_RNA) where: Base-Base interactions energy: -546.192 where: short stacking energy: -243.034 Base-Backbone interact. energy: 6.755 local terms energy: -306.257499 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -76.416 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -961.177688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.177688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.777688 (E_RNA) where: Base-Base interactions energy: -499.783 where: short stacking energy: -221.835 Base-Backbone interact. energy: 1.632 local terms energy: -304.626363 where: bonds (distance) C4'-P energy: -73.687 bonds (distance) P-C4' energy: -74.763 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1690.540455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.340455 (E_RNA) where: Base-Base interactions energy: -1040.239 where: short stacking energy: -471.666 Base-Backbone interact. energy: -0.483 local terms energy: -471.618281 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -88.480 flat angles C4'-P-C4' energy: -94.247 flat angles P-C4'-P energy: -67.460 tors. eta vs tors. theta energy: -147.159 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1685.996150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.996150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.796150 (E_RNA) where: Base-Base interactions energy: -990.151 where: short stacking energy: -467.210 Base-Backbone interact. energy: -0.327 local terms energy: -499.317201 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -90.745 flat angles C4'-P-C4' energy: -99.040 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -152.263 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1561.116344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.116344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.916344 (E_RNA) where: Base-Base interactions energy: -912.943 where: short stacking energy: -408.725 Base-Backbone interact. energy: -2.943 local terms energy: -449.030280 where: bonds (distance) C4'-P energy: -73.066 bonds (distance) P-C4' energy: -87.545 flat angles C4'-P-C4' energy: -93.606 flat angles P-C4'-P energy: -70.393 tors. eta vs tors. theta energy: -124.421 Dist. restrs. and SS energy: -196.200 (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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1473.394282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.394282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.794282 (E_RNA) where: Base-Base interactions energy: -878.423 where: short stacking energy: -398.703 Base-Backbone interact. energy: -1.558 local terms energy: -400.813623 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -75.424 flat angles C4'-P-C4' energy: -83.442 flat angles P-C4'-P energy: -53.676 tors. eta vs tors. theta energy: -116.209 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1531.360454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.360454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.560454 (E_RNA) where: Base-Base interactions energy: -907.489 where: short stacking energy: -417.811 Base-Backbone interact. energy: -3.005 local terms energy: -430.066760 where: bonds (distance) C4'-P energy: -77.897 bonds (distance) P-C4' energy: -74.318 flat angles C4'-P-C4' energy: -86.314 flat angles P-C4'-P energy: -59.846 tors. eta vs tors. theta energy: -131.692 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1378.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.914427 (E_RNA) where: Base-Base interactions energy: -779.504 where: short stacking energy: -345.821 Base-Backbone interact. energy: 1.023 local terms energy: -403.432827 where: bonds (distance) C4'-P energy: -74.117 bonds (distance) P-C4' energy: -85.784 flat angles C4'-P-C4' energy: -92.868 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -95.509 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1285.951341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.951341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.751341 (E_RNA) where: Base-Base interactions energy: -734.312 where: short stacking energy: -322.374 Base-Backbone interact. energy: -2.170 local terms energy: -380.269603 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -70.993 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -66.194 tors. eta vs tors. theta energy: -96.234 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1082.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.610026 (E_RNA) where: Base-Base interactions energy: -594.122 where: short stacking energy: -257.717 Base-Backbone interact. energy: 0.390 local terms energy: -326.878556 where: bonds (distance) C4'-P energy: -70.819 bonds (distance) P-C4' energy: -75.432 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1028.825533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.825533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.025533 (E_RNA) where: Base-Base interactions energy: -561.619 where: short stacking energy: -235.241 Base-Backbone interact. energy: -0.564 local terms energy: -311.842641 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -947.908996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.908996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.708996 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -247.751 Base-Backbone interact. energy: 3.008 local terms energy: -286.288429 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -47.469 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1689.501690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.501690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.501690 (E_RNA) where: Base-Base interactions energy: -1024.345 where: short stacking energy: -478.636 Base-Backbone interact. energy: -0.185 local terms energy: -484.971804 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -102.304 flat angles P-C4'-P energy: -76.118 tors. eta vs tors. theta energy: -154.537 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1659.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.806174 (E_RNA) where: Base-Base interactions energy: -980.301 where: short stacking energy: -468.851 Base-Backbone interact. energy: -0.277 local terms energy: -477.228586 where: bonds (distance) C4'-P energy: -73.092 bonds (distance) P-C4' energy: -79.610 flat angles C4'-P-C4' energy: -97.155 flat angles P-C4'-P energy: -74.385 tors. eta vs tors. theta energy: -152.987 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1546.259253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.259253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.859253 (E_RNA) where: Base-Base interactions energy: -893.870 where: short stacking energy: -410.545 Base-Backbone interact. energy: -1.420 local terms energy: -456.569517 where: bonds (distance) C4'-P energy: -89.106 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -94.584 flat angles P-C4'-P energy: -60.659 tors. eta vs tors. theta energy: -133.729 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1535.431233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.431233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.631233 (E_RNA) where: Base-Base interactions energy: -910.525 where: short stacking energy: -416.398 Base-Backbone interact. energy: -1.256 local terms energy: -423.850103 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -87.399 flat angles C4'-P-C4' energy: -91.572 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1443.626385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.626385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.626385 (E_RNA) where: Base-Base interactions energy: -842.702 where: short stacking energy: -374.589 Base-Backbone interact. energy: 0.199 local terms energy: -403.123535 where: bonds (distance) C4'-P energy: -77.421 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -82.170 flat angles P-C4'-P energy: -62.267 tors. eta vs tors. theta energy: -114.536 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1396.417108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.417108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.417108 (E_RNA) where: Base-Base interactions energy: -848.876 where: short stacking energy: -352.463 Base-Backbone interact. energy: 2.023 local terms energy: -351.564517 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -77.958 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -93.910 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1247.901099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.901099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.701099 (E_RNA) where: Base-Base interactions energy: -713.451 where: short stacking energy: -327.461 Base-Backbone interact. energy: -1.928 local terms energy: -363.322147 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -84.997 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -96.750 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1117.417810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.417810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.017810 (E_RNA) where: Base-Base interactions energy: -628.603 where: short stacking energy: -285.334 Base-Backbone interact. energy: -0.048 local terms energy: -330.367291 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -80.278 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1035.526773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.526773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.726773 (E_RNA) where: Base-Base interactions energy: -556.959 where: short stacking energy: -267.888 Base-Backbone interact. energy: -1.627 local terms energy: -313.140376 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1005.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.233683 (E_RNA) where: Base-Base interactions energy: -564.410 where: short stacking energy: -247.140 Base-Backbone interact. energy: 0.031 local terms energy: -284.854755 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -77.604 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1689.597267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.597267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.197267 (E_RNA) where: Base-Base interactions energy: -1017.116 where: short stacking energy: -469.865 Base-Backbone interact. energy: -1.169 local terms energy: -494.911887 where: bonds (distance) C4'-P energy: -78.451 bonds (distance) P-C4' energy: -91.714 flat angles C4'-P-C4' energy: -96.997 flat angles P-C4'-P energy: -74.461 tors. eta vs tors. theta energy: -153.289 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1671.312405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.312405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.112405 (E_RNA) where: Base-Base interactions energy: -1001.144 where: short stacking energy: -465.626 Base-Backbone interact. energy: 0.365 local terms energy: -474.333268 where: bonds (distance) C4'-P energy: -73.338 bonds (distance) P-C4' energy: -85.819 flat angles C4'-P-C4' energy: -101.624 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -145.264 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1576.236399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.236399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.036399 (E_RNA) where: Base-Base interactions energy: -924.461 where: short stacking energy: -440.023 Base-Backbone interact. energy: -0.863 local terms energy: -454.712459 where: bonds (distance) C4'-P energy: -83.878 bonds (distance) P-C4' energy: -79.106 flat angles C4'-P-C4' energy: -85.867 flat angles P-C4'-P energy: -68.106 tors. eta vs tors. theta energy: -137.756 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1574.528684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.528684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.328684 (E_RNA) where: Base-Base interactions energy: -935.903 where: short stacking energy: -449.342 Base-Backbone interact. energy: -0.936 local terms energy: -441.489655 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -92.742 flat angles P-C4'-P energy: -53.422 tors. eta vs tors. theta energy: -141.262 Dist. restrs. and SS energy: -196.200 (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: 286 Temperature: 1.100000 Total energy: -1479.499857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.499857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.899857 (E_RNA) where: Base-Base interactions energy: -857.219 where: short stacking energy: -418.680 Base-Backbone interact. energy: -2.934 local terms energy: -426.747002 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -79.427 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -57.740 tors. eta vs tors. theta energy: -119.885 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1396.105946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.105946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.905946 (E_RNA) where: Base-Base interactions energy: -810.287 where: short stacking energy: -383.285 Base-Backbone interact. energy: 0.286 local terms energy: -389.904618 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -114.453 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1286.180134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.180134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.780134 (E_RNA) where: Base-Base interactions energy: -749.180 where: short stacking energy: -327.599 Base-Backbone interact. energy: 2.047 local terms energy: -371.646710 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -81.126 flat angles C4'-P-C4' energy: -83.930 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -91.967 Dist. restrs. and SS energy: -167.400 (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: 286 Temperature: 1.250000 Total energy: -1103.157521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.157521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.757521 (E_RNA) where: Base-Base interactions energy: -612.963 where: short stacking energy: -292.616 Base-Backbone interact. energy: -0.596 local terms energy: -331.198495 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -68.609 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -83.148 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1057.024204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.024204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.024204 (E_RNA) where: Base-Base interactions energy: -577.207 where: short stacking energy: -275.969 Base-Backbone interact. energy: 1.446 local terms energy: -319.263088 where: bonds (distance) C4'-P energy: -74.198 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -68.459 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -990.987177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.987177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.787177 (E_RNA) where: Base-Base interactions energy: -535.506 where: short stacking energy: -262.903 Base-Backbone interact. energy: -1.366 local terms energy: -293.915123 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1701.074708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.074708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.874708 (E_RNA) where: Base-Base interactions energy: -1047.275 where: short stacking energy: -481.650 Base-Backbone interact. energy: 0.664 local terms energy: -476.263359 where: bonds (distance) C4'-P energy: -88.327 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -88.436 flat angles P-C4'-P energy: -75.242 tors. eta vs tors. theta energy: -144.390 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1671.141991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.141991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.541991 (E_RNA) where: Base-Base interactions energy: -992.110 where: short stacking energy: -475.881 Base-Backbone interact. energy: -0.267 local terms energy: -477.165631 where: bonds (distance) C4'-P energy: -71.701 bonds (distance) P-C4' energy: -96.054 flat angles C4'-P-C4' energy: -90.919 flat angles P-C4'-P energy: -63.257 tors. eta vs tors. theta energy: -155.235 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1567.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.623222 (E_RNA) where: Base-Base interactions energy: -916.445 where: short stacking energy: -419.175 Base-Backbone interact. energy: -1.912 local terms energy: -451.266045 where: bonds (distance) C4'-P energy: -89.039 bonds (distance) P-C4' energy: -87.886 flat angles C4'-P-C4' energy: -100.811 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -121.864 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1545.746065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.746065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.746065 (E_RNA) where: Base-Base interactions energy: -892.250 where: short stacking energy: -418.605 Base-Backbone interact. energy: -1.148 local terms energy: -454.348310 where: bonds (distance) C4'-P energy: -80.162 bonds (distance) P-C4' energy: -72.983 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -67.772 tors. eta vs tors. theta energy: -132.154 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1446.309585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.309585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.109585 (E_RNA) where: Base-Base interactions energy: -826.340 where: short stacking energy: -371.563 Base-Backbone interact. energy: -0.118 local terms energy: -423.651514 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -93.341 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -115.851 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1412.589210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.589210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.189210 (E_RNA) where: Base-Base interactions energy: -825.170 where: short stacking energy: -369.717 Base-Backbone interact. energy: 1.579 local terms energy: -403.597949 where: bonds (distance) C4'-P energy: -75.810 bonds (distance) P-C4' energy: -84.151 flat angles C4'-P-C4' energy: -81.841 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -116.499 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1256.625431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.625431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.425431 (E_RNA) where: Base-Base interactions energy: -720.563 where: short stacking energy: -326.951 Base-Backbone interact. energy: -1.302 local terms energy: -365.560101 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -88.272 flat angles C4'-P-C4' energy: -81.386 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -81.846 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1118.865660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.665660 (E_RNA) where: Base-Base interactions energy: -614.074 where: short stacking energy: -289.636 Base-Backbone interact. energy: -1.087 local terms energy: -343.505164 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1064.360150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.360150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.960150 (E_RNA) where: Base-Base interactions energy: -578.254 where: short stacking energy: -281.433 Base-Backbone interact. energy: 0.330 local terms energy: -328.037013 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -83.257 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -970.960623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.960623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.360623 (E_RNA) where: Base-Base interactions energy: -515.688 where: short stacking energy: -228.769 Base-Backbone interact. energy: -1.927 local terms energy: -296.746192 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -80.615 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1700.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.529029 (E_RNA) where: Base-Base interactions energy: -1035.974 where: short stacking energy: -475.106 Base-Backbone interact. energy: -1.701 local terms energy: -487.853533 where: bonds (distance) C4'-P energy: -80.848 bonds (distance) P-C4' energy: -85.475 flat angles C4'-P-C4' energy: -103.241 flat angles P-C4'-P energy: -66.784 tors. eta vs tors. theta energy: -151.505 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1704.114340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.114340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.114340 (E_RNA) where: Base-Base interactions energy: -1006.904 where: short stacking energy: -484.717 Base-Backbone interact. energy: 0.509 local terms energy: -499.719254 where: bonds (distance) C4'-P energy: -84.922 bonds (distance) P-C4' energy: -86.427 flat angles C4'-P-C4' energy: -102.748 flat angles P-C4'-P energy: -72.608 tors. eta vs tors. theta energy: -153.014 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1586.227466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.227466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.827466 (E_RNA) where: Base-Base interactions energy: -943.917 where: short stacking energy: -469.376 Base-Backbone interact. energy: -1.090 local terms energy: -446.820910 where: bonds (distance) C4'-P energy: -79.788 bonds (distance) P-C4' energy: -76.075 flat angles C4'-P-C4' energy: -99.499 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -137.527 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1517.562713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.562713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.362713 (E_RNA) where: Base-Base interactions energy: -908.586 where: short stacking energy: -418.425 Base-Backbone interact. energy: 1.002 local terms energy: -413.778627 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -73.876 flat angles C4'-P-C4' energy: -89.435 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -124.788 Dist. restrs. and SS energy: -196.200 (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: 288 Temperature: 1.100000 Total energy: -1459.436683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.436683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.636683 (E_RNA) where: Base-Base interactions energy: -839.970 where: short stacking energy: -391.586 Base-Backbone interact. energy: -3.213 local terms energy: -416.453638 where: bonds (distance) C4'-P energy: -83.760 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -94.825 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -118.710 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1430.108936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.108936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.908936 (E_RNA) where: Base-Base interactions energy: -830.015 where: short stacking energy: -374.956 Base-Backbone interact. energy: -1.294 local terms energy: -402.599376 where: bonds (distance) C4'-P energy: -76.934 bonds (distance) P-C4' energy: -74.984 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -117.430 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1266.039046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.039046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.839046 (E_RNA) where: Base-Base interactions energy: -747.133 where: short stacking energy: -320.139 Base-Backbone interact. energy: -1.390 local terms energy: -357.315580 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -90.937 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1098.896253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.896253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.096253 (E_RNA) where: Base-Base interactions energy: -588.902 where: short stacking energy: -281.343 Base-Backbone interact. energy: -1.246 local terms energy: -344.948281 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -71.166 flat angles C4'-P-C4' energy: -78.491 flat angles P-C4'-P energy: -57.458 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1025.536869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.536869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.336869 (E_RNA) where: Base-Base interactions energy: -564.391 where: short stacking energy: -266.136 Base-Backbone interact. energy: 0.333 local terms energy: -310.279317 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -69.936 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1009.422722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.422722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.022722 (E_RNA) where: Base-Base interactions energy: -552.625 where: short stacking energy: -240.706 Base-Backbone interact. energy: -2.712 local terms energy: -295.686103 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -72.899 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1697.443196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.443196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.443196 (E_RNA) where: Base-Base interactions energy: -1038.958 where: short stacking energy: -465.216 Base-Backbone interact. energy: -2.202 local terms energy: -476.283432 where: bonds (distance) C4'-P energy: -79.812 bonds (distance) P-C4' energy: -87.975 flat angles C4'-P-C4' energy: -97.760 flat angles P-C4'-P energy: -62.407 tors. eta vs tors. theta energy: -148.329 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1675.533941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.533941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.933941 (E_RNA) where: Base-Base interactions energy: -986.449 where: short stacking energy: -456.492 Base-Backbone interact. energy: -0.555 local terms energy: -486.929815 where: bonds (distance) C4'-P energy: -81.138 bonds (distance) P-C4' energy: -82.241 flat angles C4'-P-C4' energy: -103.952 flat angles P-C4'-P energy: -67.958 tors. eta vs tors. theta energy: -151.641 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1572.560131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.560131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.760131 (E_RNA) where: Base-Base interactions energy: -920.041 where: short stacking energy: -426.899 Base-Backbone interact. energy: -1.707 local terms energy: -460.012407 where: bonds (distance) C4'-P energy: -80.138 bonds (distance) P-C4' energy: -84.355 flat angles C4'-P-C4' energy: -101.363 flat angles P-C4'-P energy: -63.233 tors. eta vs tors. theta energy: -130.923 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1537.139173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.139173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.939173 (E_RNA) where: Base-Base interactions energy: -889.544 where: short stacking energy: -430.079 Base-Backbone interact. energy: -1.554 local terms energy: -449.840770 where: bonds (distance) C4'-P energy: -82.879 bonds (distance) P-C4' energy: -87.539 flat angles C4'-P-C4' energy: -87.987 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -127.726 Dist. restrs. and SS energy: -196.200 (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: 289 Temperature: 1.100000 Total energy: -1439.559616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.559616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.159616 (E_RNA) where: Base-Base interactions energy: -847.785 where: short stacking energy: -392.812 Base-Backbone interact. energy: 2.053 local terms energy: -399.427835 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -75.750 flat angles C4'-P-C4' energy: -80.870 flat angles P-C4'-P energy: -59.487 tors. eta vs tors. theta energy: -113.992 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1407.922745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.922745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.122745 (E_RNA) where: Base-Base interactions energy: -821.173 where: short stacking energy: -368.353 Base-Backbone interact. energy: -1.481 local terms energy: -385.468279 where: bonds (distance) C4'-P energy: -65.920 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -119.978 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1267.940153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.940153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.940153 (E_RNA) where: Base-Base interactions energy: -718.405 where: short stacking energy: -321.793 Base-Backbone interact. energy: -1.673 local terms energy: -385.862000 where: bonds (distance) C4'-P energy: -77.459 bonds (distance) P-C4' energy: -89.395 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -94.920 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1103.223045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.223045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.823045 (E_RNA) where: Base-Base interactions energy: -598.259 where: short stacking energy: -281.199 Base-Backbone interact. energy: 0.634 local terms energy: -338.197453 where: bonds (distance) C4'-P energy: -72.324 bonds (distance) P-C4' energy: -71.469 flat angles C4'-P-C4' energy: -79.825 flat angles P-C4'-P energy: -54.541 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1011.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.414586 (E_RNA) where: Base-Base interactions energy: -531.526 where: short stacking energy: -246.645 Base-Backbone interact. energy: -0.529 local terms energy: -322.359811 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -66.553 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -997.778355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.778355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.178355 (E_RNA) where: Base-Base interactions energy: -554.215 where: short stacking energy: -272.404 Base-Backbone interact. energy: 1.877 local terms energy: -297.840521 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1712.243284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.243284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.443284 (E_RNA) where: Base-Base interactions energy: -1038.389 where: short stacking energy: -483.873 Base-Backbone interact. energy: -0.837 local terms energy: -500.217708 where: bonds (distance) C4'-P energy: -83.828 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -104.142 flat angles P-C4'-P energy: -73.471 tors. eta vs tors. theta energy: -153.851 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1665.547687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.547687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.547687 (E_RNA) where: Base-Base interactions energy: -985.342 where: short stacking energy: -471.630 Base-Backbone interact. energy: -0.452 local terms energy: -481.754024 where: bonds (distance) C4'-P energy: -84.169 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -96.203 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -146.792 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1555.656254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.656254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.856254 (E_RNA) where: Base-Base interactions energy: -885.844 where: short stacking energy: -409.511 Base-Backbone interact. energy: -1.499 local terms energy: -468.513452 where: bonds (distance) C4'-P energy: -87.732 bonds (distance) P-C4' energy: -80.022 flat angles C4'-P-C4' energy: -89.962 flat angles P-C4'-P energy: -74.829 tors. eta vs tors. theta energy: -135.969 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1543.112383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.112383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.112383 (E_RNA) where: Base-Base interactions energy: -925.422 where: short stacking energy: -425.338 Base-Backbone interact. energy: -1.275 local terms energy: -418.415943 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -76.108 flat angles C4'-P-C4' energy: -79.372 flat angles P-C4'-P energy: -60.234 tors. eta vs tors. theta energy: -131.187 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1476.355268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.355268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.155268 (E_RNA) where: Base-Base interactions energy: -859.864 where: short stacking energy: -406.393 Base-Backbone interact. energy: -2.188 local terms energy: -418.102936 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -81.155 flat angles C4'-P-C4' energy: -90.812 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -124.414 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1423.055345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.055345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.055345 (E_RNA) where: Base-Base interactions energy: -830.253 where: short stacking energy: -383.064 Base-Backbone interact. energy: -0.598 local terms energy: -403.203808 where: bonds (distance) C4'-P energy: -79.136 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -109.721 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1303.456000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.456000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.856000 (E_RNA) where: Base-Base interactions energy: -759.562 where: short stacking energy: -320.977 Base-Backbone interact. energy: -0.462 local terms energy: -377.831499 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -86.366 flat angles P-C4'-P energy: -60.780 tors. eta vs tors. theta energy: -85.565 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1148.855913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.855913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.055913 (E_RNA) where: Base-Base interactions energy: -607.376 where: short stacking energy: -291.958 Base-Backbone interact. energy: -0.749 local terms energy: -376.931108 where: bonds (distance) C4'-P energy: -82.913 bonds (distance) P-C4' energy: -72.834 flat angles C4'-P-C4' energy: -92.687 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1012.515146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.515146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.715146 (E_RNA) where: Base-Base interactions energy: -537.919 where: short stacking energy: -246.313 Base-Backbone interact. energy: -0.766 local terms energy: -310.030919 where: bonds (distance) C4'-P energy: -74.140 bonds (distance) P-C4' energy: -72.615 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -981.947427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.947427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.347427 (E_RNA) where: Base-Base interactions energy: -512.192 where: short stacking energy: -259.918 Base-Backbone interact. energy: -0.906 local terms energy: -312.250265 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -80.141 flat angles C4'-P-C4' energy: -76.821 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1736.678478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.678478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.478478 (E_RNA) where: Base-Base interactions energy: -1063.740 where: short stacking energy: -477.883 Base-Backbone interact. energy: -0.792 local terms energy: -502.946603 where: bonds (distance) C4'-P energy: -84.072 bonds (distance) P-C4' energy: -85.434 flat angles C4'-P-C4' energy: -102.484 flat angles P-C4'-P energy: -75.545 tors. eta vs tors. theta energy: -155.410 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1664.773552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.773552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.373552 (E_RNA) where: Base-Base interactions energy: -992.823 where: short stacking energy: -469.314 Base-Backbone interact. energy: -0.582 local terms energy: -476.968466 where: bonds (distance) C4'-P energy: -77.935 bonds (distance) P-C4' energy: -92.836 flat angles C4'-P-C4' energy: -94.415 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -145.564 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1575.891523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.891523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.691523 (E_RNA) where: Base-Base interactions energy: -925.301 where: short stacking energy: -443.686 Base-Backbone interact. energy: -0.432 local terms energy: -453.958269 where: bonds (distance) C4'-P energy: -89.378 bonds (distance) P-C4' energy: -85.062 flat angles C4'-P-C4' energy: -95.170 flat angles P-C4'-P energy: -58.080 tors. eta vs tors. theta energy: -126.268 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1533.811891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.811891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.211891 (E_RNA) where: Base-Base interactions energy: -919.681 where: short stacking energy: -432.426 Base-Backbone interact. energy: 2.051 local terms energy: -414.581938 where: bonds (distance) C4'-P energy: -65.836 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -97.509 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -123.059 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1459.993145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.993145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.793145 (E_RNA) where: Base-Base interactions energy: -837.666 where: short stacking energy: -405.113 Base-Backbone interact. energy: -1.376 local terms energy: -424.751464 where: bonds (distance) C4'-P energy: -72.996 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -92.016 flat angles P-C4'-P energy: -68.670 tors. eta vs tors. theta energy: -120.448 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1426.749816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.749816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.549816 (E_RNA) where: Base-Base interactions energy: -842.523 where: short stacking energy: -379.609 Base-Backbone interact. energy: 0.263 local terms energy: -388.289878 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -57.255 tors. eta vs tors. theta energy: -104.526 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1310.210279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.210279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.610279 (E_RNA) where: Base-Base interactions energy: -753.501 where: short stacking energy: -333.833 Base-Backbone interact. energy: -0.801 local terms energy: -390.308967 where: bonds (distance) C4'-P energy: -80.310 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -84.818 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -100.563 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1097.759038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.759038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.559038 (E_RNA) where: Base-Base interactions energy: -598.903 where: short stacking energy: -283.178 Base-Backbone interact. energy: 0.571 local terms energy: -339.226824 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -82.654 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1016.294700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.294700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.294700 (E_RNA) where: Base-Base interactions energy: -575.644 where: short stacking energy: -250.470 Base-Backbone interact. energy: 1.737 local terms energy: -280.387813 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -78.742 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -961.359785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.359785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.559785 (E_RNA) where: Base-Base interactions energy: -520.142 where: short stacking energy: -259.312 Base-Backbone interact. energy: -1.066 local terms energy: -285.351452 where: bonds (distance) C4'-P energy: -64.725 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1711.178700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.378700 (E_RNA) where: Base-Base interactions energy: -1055.824 where: short stacking energy: -476.258 Base-Backbone interact. energy: -2.003 local terms energy: -480.551768 where: bonds (distance) C4'-P energy: -80.658 bonds (distance) P-C4' energy: -80.118 flat angles C4'-P-C4' energy: -102.814 flat angles P-C4'-P energy: -69.100 tors. eta vs tors. theta energy: -147.861 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1690.814439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.814439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.214439 (E_RNA) where: Base-Base interactions energy: -995.085 where: short stacking energy: -464.560 Base-Backbone interact. energy: -0.279 local terms energy: -493.849621 where: bonds (distance) C4'-P energy: -80.543 bonds (distance) P-C4' energy: -88.918 flat angles C4'-P-C4' energy: -101.154 flat angles P-C4'-P energy: -68.712 tors. eta vs tors. theta energy: -154.523 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1551.140585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.140585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.340585 (E_RNA) where: Base-Base interactions energy: -931.813 where: short stacking energy: -447.703 Base-Backbone interact. energy: 2.787 local terms energy: -422.314529 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -85.194 flat angles P-C4'-P energy: -58.961 tors. eta vs tors. theta energy: -128.886 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1555.850380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.650380 (E_RNA) where: Base-Base interactions energy: -918.209 where: short stacking energy: -424.431 Base-Backbone interact. energy: -0.225 local terms energy: -441.216216 where: bonds (distance) C4'-P energy: -79.797 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -93.151 flat angles P-C4'-P energy: -66.889 tors. eta vs tors. theta energy: -128.565 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1483.787055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.787055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.787055 (E_RNA) where: Base-Base interactions energy: -850.910 where: short stacking energy: -396.967 Base-Backbone interact. energy: 1.246 local terms energy: -436.123548 where: bonds (distance) C4'-P energy: -86.356 bonds (distance) P-C4' energy: -78.161 flat angles C4'-P-C4' energy: -87.493 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -124.318 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1429.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.207913 (E_RNA) where: Base-Base interactions energy: -808.599 where: short stacking energy: -387.303 Base-Backbone interact. energy: -0.333 local terms energy: -420.275132 where: bonds (distance) C4'-P energy: -77.644 bonds (distance) P-C4' energy: -86.908 flat angles C4'-P-C4' energy: -87.259 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -119.761 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1315.505830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.505830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.905830 (E_RNA) where: Base-Base interactions energy: -780.940 where: short stacking energy: -339.959 Base-Backbone interact. energy: -3.471 local terms energy: -365.495699 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -90.523 flat angles P-C4'-P energy: -52.622 tors. eta vs tors. theta energy: -99.553 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1109.385320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.385320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.185320 (E_RNA) where: Base-Base interactions energy: -603.314 where: short stacking energy: -290.994 Base-Backbone interact. energy: -1.050 local terms energy: -344.821767 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1007.513185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.513185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.713185 (E_RNA) where: Base-Base interactions energy: -526.619 where: short stacking energy: -240.820 Base-Backbone interact. energy: -1.918 local terms energy: -324.176496 where: bonds (distance) C4'-P energy: -76.231 bonds (distance) P-C4' energy: -73.942 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -963.823872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.823872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.223872 (E_RNA) where: Base-Base interactions energy: -513.467 where: short stacking energy: -221.717 Base-Backbone interact. energy: 7.188 local terms energy: -300.944686 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1725.161357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.161357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.761357 (E_RNA) where: Base-Base interactions energy: -1054.586 where: short stacking energy: -488.292 Base-Backbone interact. energy: -0.386 local terms energy: -493.789485 where: bonds (distance) C4'-P energy: -83.412 bonds (distance) P-C4' energy: -84.443 flat angles C4'-P-C4' energy: -102.900 flat angles P-C4'-P energy: -71.472 tors. eta vs tors. theta energy: -151.563 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1662.753027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.753027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.953027 (E_RNA) where: Base-Base interactions energy: -978.976 where: short stacking energy: -444.543 Base-Backbone interact. energy: -0.193 local terms energy: -483.783655 where: bonds (distance) C4'-P energy: -81.792 bonds (distance) P-C4' energy: -90.873 flat angles C4'-P-C4' energy: -103.369 flat angles P-C4'-P energy: -66.546 tors. eta vs tors. theta energy: -141.203 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1616.358827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.358827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.158827 (E_RNA) where: Base-Base interactions energy: -947.385 where: short stacking energy: -470.210 Base-Backbone interact. energy: -1.222 local terms energy: -471.551636 where: bonds (distance) C4'-P energy: -80.904 bonds (distance) P-C4' energy: -83.201 flat angles C4'-P-C4' energy: -98.867 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -142.405 Dist. restrs. and SS energy: -196.200 (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: 293 Temperature: 1.050000 Total energy: -1555.686108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.686108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.686108 (E_RNA) where: Base-Base interactions energy: -909.467 where: short stacking energy: -419.708 Base-Backbone interact. energy: -0.830 local terms energy: -447.389491 where: bonds (distance) C4'-P energy: -80.346 bonds (distance) P-C4' energy: -84.851 flat angles C4'-P-C4' energy: -96.687 flat angles P-C4'-P energy: -62.679 tors. eta vs tors. theta energy: -122.828 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1451.515533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.515533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.915533 (E_RNA) where: Base-Base interactions energy: -852.575 where: short stacking energy: -383.045 Base-Backbone interact. energy: 0.573 local terms energy: -406.914059 where: bonds (distance) C4'-P energy: -76.306 bonds (distance) P-C4' energy: -80.632 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -60.256 tors. eta vs tors. theta energy: -106.216 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1409.402262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.402262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.602262 (E_RNA) where: Base-Base interactions energy: -808.013 where: short stacking energy: -372.210 Base-Backbone interact. energy: -1.820 local terms energy: -408.768637 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -85.572 flat angles C4'-P-C4' energy: -86.498 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -122.654 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1292.791820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.791820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.791820 (E_RNA) where: Base-Base interactions energy: -754.648 where: short stacking energy: -340.678 Base-Backbone interact. energy: -3.329 local terms energy: -372.815470 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -101.946 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1136.720202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.720202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.720202 (E_RNA) where: Base-Base interactions energy: -633.939 where: short stacking energy: -281.206 Base-Backbone interact. energy: -0.324 local terms energy: -349.456655 where: bonds (distance) C4'-P energy: -77.641 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -86.829 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -74.136 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1006.256445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.256445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.656445 (E_RNA) where: Base-Base interactions energy: -537.665 where: short stacking energy: -225.835 Base-Backbone interact. energy: -3.410 local terms energy: -308.582026 where: bonds (distance) C4'-P energy: -69.635 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -58.012 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -972.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.956270 (E_RNA) where: Base-Base interactions energy: -543.190 where: short stacking energy: -258.535 Base-Backbone interact. energy: -0.890 local terms energy: -269.876843 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1688.757377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.757377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.957377 (E_RNA) where: Base-Base interactions energy: -1022.672 where: short stacking energy: -462.220 Base-Backbone interact. energy: -0.631 local terms energy: -465.654428 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -80.289 flat angles C4'-P-C4' energy: -104.411 flat angles P-C4'-P energy: -58.032 tors. eta vs tors. theta energy: -144.711 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1691.806868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.806868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.206868 (E_RNA) where: Base-Base interactions energy: -1031.024 where: short stacking energy: -484.708 Base-Backbone interact. energy: 4.148 local terms energy: -490.331247 where: bonds (distance) C4'-P energy: -80.647 bonds (distance) P-C4' energy: -83.685 flat angles C4'-P-C4' energy: -100.052 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -153.628 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1593.807394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.807394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.807394 (E_RNA) where: Base-Base interactions energy: -941.788 where: short stacking energy: -445.041 Base-Backbone interact. energy: -0.038 local terms energy: -453.981301 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -90.182 flat angles P-C4'-P energy: -65.865 tors. eta vs tors. theta energy: -142.295 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1540.230313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.830313 (E_RNA) where: Base-Base interactions energy: -897.610 where: short stacking energy: -416.395 Base-Backbone interact. energy: 1.547 local terms energy: -449.767029 where: bonds (distance) C4'-P energy: -78.135 bonds (distance) P-C4' energy: -83.112 flat angles C4'-P-C4' energy: -94.108 flat angles P-C4'-P energy: -62.861 tors. eta vs tors. theta energy: -131.552 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1427.801458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.801458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.601458 (E_RNA) where: Base-Base interactions energy: -825.525 where: short stacking energy: -370.877 Base-Backbone interact. energy: 1.398 local terms energy: -407.474520 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -83.561 flat angles P-C4'-P energy: -61.570 tors. eta vs tors. theta energy: -112.194 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1421.943886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.943886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.343886 (E_RNA) where: Base-Base interactions energy: -805.913 where: short stacking energy: -391.940 Base-Backbone interact. energy: -1.385 local terms energy: -422.045236 where: bonds (distance) C4'-P energy: -73.427 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -95.561 flat angles P-C4'-P energy: -66.042 tors. eta vs tors. theta energy: -116.946 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1324.933992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.933992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.933992 (E_RNA) where: Base-Base interactions energy: -783.072 where: short stacking energy: -336.940 Base-Backbone interact. energy: -1.263 local terms energy: -378.599931 where: bonds (distance) C4'-P energy: -77.774 bonds (distance) P-C4' energy: -68.755 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -58.721 tors. eta vs tors. theta energy: -94.614 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1147.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.446711 (E_RNA) where: Base-Base interactions energy: -636.101 where: short stacking energy: -300.801 Base-Backbone interact. energy: -0.716 local terms energy: -337.629948 where: bonds (distance) C4'-P energy: -72.505 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -77.546 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -992.196373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.196373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.196373 (E_RNA) where: Base-Base interactions energy: -519.140 where: short stacking energy: -240.474 Base-Backbone interact. energy: -1.083 local terms energy: -309.972933 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -76.239 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -973.812804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.812804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.812804 (E_RNA) where: Base-Base interactions energy: -510.684 where: short stacking energy: -214.238 Base-Backbone interact. energy: -1.431 local terms energy: -299.698285 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -76.167 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1704.656603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.656603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.656603 (E_RNA) where: Base-Base interactions energy: -1013.898 where: short stacking energy: -482.933 Base-Backbone interact. energy: -0.824 local terms energy: -491.934740 where: bonds (distance) C4'-P energy: -87.981 bonds (distance) P-C4' energy: -91.363 flat angles C4'-P-C4' energy: -100.515 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -155.765 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1689.276379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.276379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.476379 (E_RNA) where: Base-Base interactions energy: -1021.924 where: short stacking energy: -467.607 Base-Backbone interact. energy: -2.344 local terms energy: -492.207795 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -88.915 flat angles C4'-P-C4' energy: -97.904 flat angles P-C4'-P energy: -72.445 tors. eta vs tors. theta energy: -153.504 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1579.073189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.073189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.273189 (E_RNA) where: Base-Base interactions energy: -922.185 where: short stacking energy: -408.496 Base-Backbone interact. energy: -0.568 local terms energy: -456.520942 where: bonds (distance) C4'-P energy: -84.612 bonds (distance) P-C4' energy: -82.152 flat angles C4'-P-C4' energy: -94.312 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -125.679 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1538.292354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.292354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.692354 (E_RNA) where: Base-Base interactions energy: -896.759 where: short stacking energy: -417.001 Base-Backbone interact. energy: -1.956 local terms energy: -446.977257 where: bonds (distance) C4'-P energy: -92.349 bonds (distance) P-C4' energy: -85.555 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -64.680 tors. eta vs tors. theta energy: -127.119 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1442.030486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.030486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.830486 (E_RNA) where: Base-Base interactions energy: -843.636 where: short stacking energy: -389.520 Base-Backbone interact. energy: -1.411 local terms energy: -400.783701 where: bonds (distance) C4'-P energy: -68.720 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -88.705 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -113.342 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1425.478638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.478638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.678638 (E_RNA) where: Base-Base interactions energy: -814.790 where: short stacking energy: -364.166 Base-Backbone interact. energy: -1.011 local terms energy: -409.877568 where: bonds (distance) C4'-P energy: -76.367 bonds (distance) P-C4' energy: -81.593 flat angles C4'-P-C4' energy: -75.424 flat angles P-C4'-P energy: -61.551 tors. eta vs tors. theta energy: -114.942 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1305.787772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.787772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.787772 (E_RNA) where: Base-Base interactions energy: -763.215 where: short stacking energy: -347.564 Base-Backbone interact. energy: -2.389 local terms energy: -369.184018 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -82.382 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1091.581746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.581746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.581746 (E_RNA) where: Base-Base interactions energy: -590.640 where: short stacking energy: -270.012 Base-Backbone interact. energy: -2.367 local terms energy: -327.575238 where: bonds (distance) C4'-P energy: -70.044 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: -171.000 (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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1018.210112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.210112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.010112 (E_RNA) where: Base-Base interactions energy: -541.644 where: short stacking energy: -247.899 Base-Backbone interact. energy: 1.098 local terms energy: -317.464224 where: bonds (distance) C4'-P energy: -71.611 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -69.852 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1004.844933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.844933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.844933 (E_RNA) where: Base-Base interactions energy: -546.187 where: short stacking energy: -241.539 Base-Backbone interact. energy: 0.911 local terms energy: -297.568194 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1693.816538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.816538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.816538 (E_RNA) where: Base-Base interactions energy: -1007.652 where: short stacking energy: -471.215 Base-Backbone interact. energy: -0.404 local terms energy: -487.759720 where: bonds (distance) C4'-P energy: -86.641 bonds (distance) P-C4' energy: -82.936 flat angles C4'-P-C4' energy: -110.212 flat angles P-C4'-P energy: -60.029 tors. eta vs tors. theta energy: -147.942 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1670.530335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.530335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.130335 (E_RNA) where: Base-Base interactions energy: -1006.118 where: short stacking energy: -470.449 Base-Backbone interact. energy: -0.738 local terms energy: -487.274526 where: bonds (distance) C4'-P energy: -88.012 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -96.362 flat angles P-C4'-P energy: -71.435 tors. eta vs tors. theta energy: -153.297 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1609.545777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.545777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.145777 (E_RNA) where: Base-Base interactions energy: -952.198 where: short stacking energy: -440.643 Base-Backbone interact. energy: -0.136 local terms energy: -462.811579 where: bonds (distance) C4'-P energy: -89.635 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -102.698 flat angles P-C4'-P energy: -64.498 tors. eta vs tors. theta energy: -133.329 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1534.016155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.016155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.016155 (E_RNA) where: Base-Base interactions energy: -904.054 where: short stacking energy: -426.541 Base-Backbone interact. energy: -2.109 local terms energy: -429.853993 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -91.037 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -136.152 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1462.402974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.402974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.202974 (E_RNA) where: Base-Base interactions energy: -860.872 where: short stacking energy: -401.958 Base-Backbone interact. energy: -1.404 local terms energy: -403.926679 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -88.765 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -119.808 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1446.488467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.488467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.688467 (E_RNA) where: Base-Base interactions energy: -838.640 where: short stacking energy: -398.085 Base-Backbone interact. energy: 3.478 local terms energy: -420.526157 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -94.047 flat angles P-C4'-P energy: -60.969 tors. eta vs tors. theta energy: -124.524 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1319.644180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.644180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.044180 (E_RNA) where: Base-Base interactions energy: -790.796 where: short stacking energy: -339.578 Base-Backbone interact. energy: -1.953 local terms energy: -361.295634 where: bonds (distance) C4'-P energy: -69.457 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -70.530 flat angles P-C4'-P energy: -58.569 tors. eta vs tors. theta energy: -87.856 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1137.533046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.533046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.133046 (E_RNA) where: Base-Base interactions energy: -624.348 where: short stacking energy: -295.361 Base-Backbone interact. energy: -1.032 local terms energy: -344.753227 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -71.966 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1039.346042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.346042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.746042 (E_RNA) where: Base-Base interactions energy: -557.568 where: short stacking energy: -242.846 Base-Backbone interact. energy: 0.960 local terms energy: -317.137704 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -79.636 flat angles C4'-P-C4' energy: -79.659 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -938.961495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.961495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.561495 (E_RNA) where: Base-Base interactions energy: -479.473 where: short stacking energy: -236.285 Base-Backbone interact. energy: -0.089 local terms energy: -309.999621 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -74.668 flat angles C4'-P-C4' energy: -66.807 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1701.496044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.496044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.496044 (E_RNA) where: Base-Base interactions energy: -1007.432 where: short stacking energy: -476.252 Base-Backbone interact. energy: -0.689 local terms energy: -495.374771 where: bonds (distance) C4'-P energy: -79.216 bonds (distance) P-C4' energy: -83.300 flat angles C4'-P-C4' energy: -101.178 flat angles P-C4'-P energy: -77.291 tors. eta vs tors. theta energy: -154.389 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1658.668995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.668995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.868995 (E_RNA) where: Base-Base interactions energy: -1029.718 where: short stacking energy: -478.851 Base-Backbone interact. energy: -1.628 local terms energy: -454.523810 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -80.206 flat angles C4'-P-C4' energy: -100.141 flat angles P-C4'-P energy: -67.577 tors. eta vs tors. theta energy: -152.380 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1561.808692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.808692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.208692 (E_RNA) where: Base-Base interactions energy: -903.255 where: short stacking energy: -436.735 Base-Backbone interact. energy: -1.139 local terms energy: -455.815251 where: bonds (distance) C4'-P energy: -95.453 bonds (distance) P-C4' energy: -86.709 flat angles C4'-P-C4' energy: -96.245 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1520.844199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.844199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.644199 (E_RNA) where: Base-Base interactions energy: -912.053 where: short stacking energy: -410.286 Base-Backbone interact. energy: 1.408 local terms energy: -413.998626 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -84.145 flat angles P-C4'-P energy: -61.376 tors. eta vs tors. theta energy: -119.550 Dist. restrs. and SS energy: -196.200 (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: 297 Temperature: 1.100000 Total energy: -1469.075958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.075958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.875958 (E_RNA) where: Base-Base interactions energy: -844.865 where: short stacking energy: -396.423 Base-Backbone interact. energy: 1.408 local terms energy: -429.419490 where: bonds (distance) C4'-P energy: -77.670 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -92.512 flat angles P-C4'-P energy: -65.114 tors. eta vs tors. theta energy: -118.603 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1442.684284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.684284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.484284 (E_RNA) where: Base-Base interactions energy: -853.095 where: short stacking energy: -384.454 Base-Backbone interact. energy: 2.532 local terms energy: -395.920897 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -74.474 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -105.916 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1271.437788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.437788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.437788 (E_RNA) where: Base-Base interactions energy: -758.032 where: short stacking energy: -338.605 Base-Backbone interact. energy: -0.133 local terms energy: -351.272629 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -69.412 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -89.952 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1033.317647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.317647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.117647 (E_RNA) where: Base-Base interactions energy: -555.617 where: short stacking energy: -270.725 Base-Backbone interact. energy: 0.230 local terms energy: -317.731324 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -76.431 flat angles C4'-P-C4' energy: -79.695 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1098.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.332015 (E_RNA) where: Base-Base interactions energy: -595.429 where: short stacking energy: -289.487 Base-Backbone interact. energy: -1.167 local terms energy: -328.735880 where: bonds (distance) C4'-P energy: -69.445 bonds (distance) P-C4' energy: -85.853 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: -172.800 (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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -919.750623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.750623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.550623 (E_RNA) where: Base-Base interactions energy: -476.161 where: short stacking energy: -230.171 Base-Backbone interact. energy: 2.558 local terms energy: -294.947987 where: bonds (distance) C4'-P energy: -74.160 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1708.411074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.411074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.011074 (E_RNA) where: Base-Base interactions energy: -1033.416 where: short stacking energy: -477.302 Base-Backbone interact. energy: -0.803 local terms energy: -497.791791 where: bonds (distance) C4'-P energy: -81.402 bonds (distance) P-C4' energy: -91.580 flat angles C4'-P-C4' energy: -101.412 flat angles P-C4'-P energy: -70.627 tors. eta vs tors. theta energy: -152.771 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1674.189150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.189150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.189150 (E_RNA) where: Base-Base interactions energy: -978.403 where: short stacking energy: -456.998 Base-Backbone interact. energy: -0.842 local terms energy: -496.943458 where: bonds (distance) C4'-P energy: -92.477 bonds (distance) P-C4' energy: -89.687 flat angles C4'-P-C4' energy: -96.825 flat angles P-C4'-P energy: -67.843 tors. eta vs tors. theta energy: -150.112 Dist. restrs. and SS energy: -198.000 (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: 298 Temperature: 1.000000 Total energy: -1552.248662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.248662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.248662 (E_RNA) where: Base-Base interactions energy: -910.228 where: short stacking energy: -422.161 Base-Backbone interact. energy: -0.752 local terms energy: -443.269165 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -78.758 flat angles C4'-P-C4' energy: -95.133 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -130.632 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1540.194406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.194406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.194406 (E_RNA) where: Base-Base interactions energy: -903.831 where: short stacking energy: -428.525 Base-Backbone interact. energy: -0.777 local terms energy: -437.586071 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -94.509 flat angles C4'-P-C4' energy: -90.413 flat angles P-C4'-P energy: -59.430 tors. eta vs tors. theta energy: -133.596 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1479.251521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.251521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.251521 (E_RNA) where: Base-Base interactions energy: -879.189 where: short stacking energy: -395.841 Base-Backbone interact. energy: 0.070 local terms energy: -402.132876 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -82.897 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -125.147 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1438.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.154636 (E_RNA) where: Base-Base interactions energy: -822.845 where: short stacking energy: -391.613 Base-Backbone interact. energy: -0.681 local terms energy: -416.628262 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -66.735 tors. eta vs tors. theta energy: -125.924 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1273.416567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.416567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.816567 (E_RNA) where: Base-Base interactions energy: -718.047 where: short stacking energy: -320.641 Base-Backbone interact. energy: -0.427 local terms energy: -389.343049 where: bonds (distance) C4'-P energy: -78.202 bonds (distance) P-C4' energy: -82.656 flat angles C4'-P-C4' energy: -81.016 flat angles P-C4'-P energy: -59.326 tors. eta vs tors. theta energy: -88.143 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1059.991653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.991653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.791653 (E_RNA) where: Base-Base interactions energy: -566.013 where: short stacking energy: -254.366 Base-Backbone interact. energy: -0.829 local terms energy: -332.949359 where: bonds (distance) C4'-P energy: -81.413 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1117.298124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.298124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.298124 (E_RNA) where: Base-Base interactions energy: -607.067 where: short stacking energy: -275.453 Base-Backbone interact. energy: 2.160 local terms energy: -341.391073 where: bonds (distance) C4'-P energy: -79.145 bonds (distance) P-C4' energy: -77.796 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -945.524114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.524114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.124114 (E_RNA) where: Base-Base interactions energy: -507.429 where: short stacking energy: -236.167 Base-Backbone interact. energy: -1.331 local terms energy: -278.364812 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1722.009579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.009579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.009579 (E_RNA) where: Base-Base interactions energy: -1039.321 where: short stacking energy: -470.982 Base-Backbone interact. energy: -3.128 local terms energy: -499.560834 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -88.384 flat angles C4'-P-C4' energy: -103.730 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -150.352 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1668.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.261288 (E_RNA) where: Base-Base interactions energy: -990.843 where: short stacking energy: -482.014 Base-Backbone interact. energy: -0.345 local terms energy: -479.073013 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -89.641 flat angles C4'-P-C4' energy: -102.668 flat angles P-C4'-P energy: -63.712 tors. eta vs tors. theta energy: -149.173 Dist. restrs. and SS energy: -198.000 (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: 299 Temperature: 1.000000 Total energy: -1568.040516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.040516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.440516 (E_RNA) where: Base-Base interactions energy: -915.869 where: short stacking energy: -409.130 Base-Backbone interact. energy: -0.592 local terms energy: -449.979377 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -94.212 flat angles P-C4'-P energy: -56.640 tors. eta vs tors. theta energy: -138.968 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1534.841251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.841251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.841251 (E_RNA) where: Base-Base interactions energy: -893.077 where: short stacking energy: -416.313 Base-Backbone interact. energy: -0.128 local terms energy: -443.635860 where: bonds (distance) C4'-P energy: -81.696 bonds (distance) P-C4' energy: -84.812 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -61.619 tors. eta vs tors. theta energy: -125.749 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1447.552806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.552806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.952806 (E_RNA) where: Base-Base interactions energy: -843.088 where: short stacking energy: -401.706 Base-Backbone interact. energy: -0.628 local terms energy: -411.236292 where: bonds (distance) C4'-P energy: -72.447 bonds (distance) P-C4' energy: -78.607 flat angles C4'-P-C4' energy: -84.430 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -123.074 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1411.801331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.801331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.601331 (E_RNA) where: Base-Base interactions energy: -820.470 where: short stacking energy: -384.201 Base-Backbone interact. energy: -0.656 local terms energy: -403.475502 where: bonds (distance) C4'-P energy: -77.271 bonds (distance) P-C4' energy: -79.168 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -117.447 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1228.696249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.696249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.296249 (E_RNA) where: Base-Base interactions energy: -711.588 where: short stacking energy: -325.040 Base-Backbone interact. energy: 1.426 local terms energy: -351.134395 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -71.946 flat angles C4'-P-C4' energy: -88.360 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: -167.400 (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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1145.128685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.128685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.128685 (E_RNA) where: Base-Base interactions energy: -623.910 where: short stacking energy: -294.527 Base-Backbone interact. energy: -3.211 local terms energy: -347.008362 where: bonds (distance) C4'-P energy: -82.279 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: -171.000 (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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1109.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.450565 (E_RNA) where: Base-Base interactions energy: -607.786 where: short stacking energy: -272.656 Base-Backbone interact. energy: -2.844 local terms energy: -316.820824 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -934.968411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.968411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.968411 (E_RNA) where: Base-Base interactions energy: -485.713 where: short stacking energy: -219.264 Base-Backbone interact. energy: -2.454 local terms energy: -284.800662 where: bonds (distance) C4'-P energy: -70.128 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1708.607440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.607440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.807440 (E_RNA) where: Base-Base interactions energy: -1060.060 where: short stacking energy: -476.971 Base-Backbone interact. energy: -1.129 local terms energy: -474.618268 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -94.270 flat angles C4'-P-C4' energy: -96.752 flat angles P-C4'-P energy: -63.332 tors. eta vs tors. theta energy: -152.720 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1685.669242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.669242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.469242 (E_RNA) where: Base-Base interactions energy: -1006.974 where: short stacking energy: -482.632 Base-Backbone interact. energy: 3.179 local terms energy: -485.674605 where: bonds (distance) C4'-P energy: -75.130 bonds (distance) P-C4' energy: -88.145 flat angles C4'-P-C4' energy: -100.106 flat angles P-C4'-P energy: -64.307 tors. eta vs tors. theta energy: -157.987 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1597.645241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.645241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.645241 (E_RNA) where: Base-Base interactions energy: -948.873 where: short stacking energy: -443.858 Base-Backbone interact. energy: -0.380 local terms energy: -450.393097 where: bonds (distance) C4'-P energy: -78.339 bonds (distance) P-C4' energy: -84.448 flat angles C4'-P-C4' energy: -90.067 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -135.358 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1546.235030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.235030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.835030 (E_RNA) where: Base-Base interactions energy: -899.548 where: short stacking energy: -437.109 Base-Backbone interact. energy: -1.157 local terms energy: -451.130084 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -73.640 flat angles C4'-P-C4' energy: -91.736 flat angles P-C4'-P energy: -72.481 tors. eta vs tors. theta energy: -137.030 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1473.593299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.593299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.793299 (E_RNA) where: Base-Base interactions energy: -872.688 where: short stacking energy: -399.100 Base-Backbone interact. energy: -1.987 local terms energy: -408.118413 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -92.307 flat angles C4'-P-C4' energy: -80.955 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -114.461 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1413.465259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.465259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.065259 (E_RNA) where: Base-Base interactions energy: -806.330 where: short stacking energy: -382.899 Base-Backbone interact. energy: -1.122 local terms energy: -411.613853 where: bonds (distance) C4'-P energy: -87.207 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -83.057 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -118.897 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1214.843033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.843033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.643033 (E_RNA) where: Base-Base interactions energy: -687.934 where: short stacking energy: -297.112 Base-Backbone interact. energy: -0.554 local terms energy: -366.155505 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -79.018 flat angles C4'-P-C4' energy: -90.567 flat angles P-C4'-P energy: -50.813 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1125.807186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.807186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.607186 (E_RNA) where: Base-Base interactions energy: -597.034 where: short stacking energy: -284.695 Base-Backbone interact. energy: -1.017 local terms energy: -367.556113 where: bonds (distance) C4'-P energy: -84.696 bonds (distance) P-C4' energy: -74.825 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1128.739484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.739484 (E_RNA) where: Base-Base interactions energy: -624.182 where: short stacking energy: -270.215 Base-Backbone interact. energy: 0.387 local terms energy: -324.943642 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -76.499 flat angles C4'-P-C4' energy: -80.373 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -936.957456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.957456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.157456 (E_RNA) where: Base-Base interactions energy: -496.351 where: short stacking energy: -224.153 Base-Backbone interact. energy: -1.932 local terms energy: -283.874319 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -73.511 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1728.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.859912 (E_RNA) where: Base-Base interactions energy: -1049.188 where: short stacking energy: -471.956 Base-Backbone interact. energy: -1.112 local terms energy: -499.559582 where: bonds (distance) C4'-P energy: -89.593 bonds (distance) P-C4' energy: -85.901 flat angles C4'-P-C4' energy: -104.603 flat angles P-C4'-P energy: -69.712 tors. eta vs tors. theta energy: -149.751 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1676.258018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.258018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.458018 (E_RNA) where: Base-Base interactions energy: -1017.977 where: short stacking energy: -468.183 Base-Backbone interact. energy: 0.430 local terms energy: -458.911382 where: bonds (distance) C4'-P energy: -73.565 bonds (distance) P-C4' energy: -76.511 flat angles C4'-P-C4' energy: -93.034 flat angles P-C4'-P energy: -64.207 tors. eta vs tors. theta energy: -151.595 Dist. restrs. and SS energy: -199.800 (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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1589.001402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.001402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.201402 (E_RNA) where: Base-Base interactions energy: -931.076 where: short stacking energy: -440.310 Base-Backbone interact. energy: -0.727 local terms energy: -457.397998 where: bonds (distance) C4'-P energy: -82.092 bonds (distance) P-C4' energy: -86.801 flat angles C4'-P-C4' energy: -87.073 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -140.653 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1558.720196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.720196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.920196 (E_RNA) where: Base-Base interactions energy: -924.453 where: short stacking energy: -429.012 Base-Backbone interact. energy: -1.762 local terms energy: -432.705113 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -80.691 flat angles C4'-P-C4' energy: -86.889 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -133.410 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1474.499156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.499156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.699156 (E_RNA) where: Base-Base interactions energy: -866.233 where: short stacking energy: -392.986 Base-Backbone interact. energy: -0.780 local terms energy: -416.686221 where: bonds (distance) C4'-P energy: -83.416 bonds (distance) P-C4' energy: -88.338 flat angles C4'-P-C4' energy: -88.138 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -110.371 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1420.258103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.258103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.658103 (E_RNA) where: Base-Base interactions energy: -831.132 where: short stacking energy: -373.736 Base-Backbone interact. energy: -1.661 local terms energy: -394.864240 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -82.796 flat angles C4'-P-C4' energy: -92.044 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -104.871 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1234.582603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.582603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.182603 (E_RNA) where: Base-Base interactions energy: -704.556 where: short stacking energy: -329.914 Base-Backbone interact. energy: -1.152 local terms energy: -379.474347 where: bonds (distance) C4'-P energy: -68.157 bonds (distance) P-C4' energy: -72.834 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -99.180 Dist. restrs. and SS energy: -149.400 (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: 301 Temperature: 1.250000 Total energy: -1186.712910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.712910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.112910 (E_RNA) where: Base-Base interactions energy: -656.239 where: short stacking energy: -307.104 Base-Backbone interact. energy: -1.261 local terms energy: -345.612697 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -77.619 flat angles C4'-P-C4' energy: -75.685 flat angles P-C4'-P energy: -46.656 tors. eta vs tors. theta energy: -89.148 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1112.231223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.231223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.631223 (E_RNA) where: Base-Base interactions energy: -612.641 where: short stacking energy: -284.121 Base-Backbone interact. energy: 1.889 local terms energy: -326.879351 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -73.848 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -959.458426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.458426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.258426 (E_RNA) where: Base-Base interactions energy: -516.806 where: short stacking energy: -228.175 Base-Backbone interact. energy: -1.068 local terms energy: -290.384536 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -68.062 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1706.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.362200 (E_RNA) where: Base-Base interactions energy: -1025.623 where: short stacking energy: -474.914 Base-Backbone interact. energy: -2.723 local terms energy: -484.015599 where: bonds (distance) C4'-P energy: -82.915 bonds (distance) P-C4' energy: -91.139 flat angles C4'-P-C4' energy: -98.578 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -150.049 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1698.042081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.042081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.842081 (E_RNA) where: Base-Base interactions energy: -1040.896 where: short stacking energy: -470.990 Base-Backbone interact. energy: -1.101 local terms energy: -477.844660 where: bonds (distance) C4'-P energy: -76.356 bonds (distance) P-C4' energy: -85.135 flat angles C4'-P-C4' energy: -101.547 flat angles P-C4'-P energy: -71.877 tors. eta vs tors. theta energy: -142.930 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1560.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.725867 (E_RNA) where: Base-Base interactions energy: -913.708 where: short stacking energy: -422.645 Base-Backbone interact. energy: 0.273 local terms energy: -452.290843 where: bonds (distance) C4'-P energy: -78.618 bonds (distance) P-C4' energy: -80.703 flat angles C4'-P-C4' energy: -91.346 flat angles P-C4'-P energy: -73.220 tors. eta vs tors. theta energy: -128.404 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1577.057713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.057713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.057713 (E_RNA) where: Base-Base interactions energy: -920.347 where: short stacking energy: -438.523 Base-Backbone interact. energy: -1.644 local terms energy: -457.066475 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -85.573 flat angles C4'-P-C4' energy: -95.823 flat angles P-C4'-P energy: -61.081 tors. eta vs tors. theta energy: -138.578 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1449.371876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.371876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.771876 (E_RNA) where: Base-Base interactions energy: -845.683 where: short stacking energy: -386.861 Base-Backbone interact. energy: -0.973 local terms energy: -410.116241 where: bonds (distance) C4'-P energy: -83.287 bonds (distance) P-C4' energy: -70.074 flat angles C4'-P-C4' energy: -87.365 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -118.131 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1383.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.030939 (E_RNA) where: Base-Base interactions energy: -799.888 where: short stacking energy: -367.161 Base-Backbone interact. energy: 0.435 local terms energy: -389.578284 where: bonds (distance) C4'-P energy: -73.405 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -91.768 flat angles P-C4'-P energy: -56.230 tors. eta vs tors. theta energy: -99.739 Dist. restrs. and SS energy: -194.400 (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: 302 Temperature: 1.200000 Total energy: -1239.216038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.216038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.816038 (E_RNA) where: Base-Base interactions energy: -694.590 where: short stacking energy: -328.596 Base-Backbone interact. energy: -2.296 local terms energy: -365.929732 where: bonds (distance) C4'-P energy: -73.021 bonds (distance) P-C4' energy: -79.716 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -94.133 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1245.979355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.979355 (E_RNA) where: Base-Base interactions energy: -727.846 where: short stacking energy: -320.147 Base-Backbone interact. energy: -2.075 local terms energy: -354.059017 where: bonds (distance) C4'-P energy: -69.174 bonds (distance) P-C4' energy: -66.078 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -57.605 tors. eta vs tors. theta energy: -87.579 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1068.910877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.910877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.310877 (E_RNA) where: Base-Base interactions energy: -584.980 where: short stacking energy: -286.584 Base-Backbone interact. energy: -1.234 local terms energy: -326.097558 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -71.432 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -977.548428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.548428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.748428 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -222.230 Base-Backbone interact. energy: -2.773 local terms energy: -283.208346 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -71.652 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1717.628271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.628271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.428271 (E_RNA) where: Base-Base interactions energy: -1038.097 where: short stacking energy: -483.300 Base-Backbone interact. energy: -1.542 local terms energy: -481.789107 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -81.952 flat angles C4'-P-C4' energy: -95.552 flat angles P-C4'-P energy: -68.542 tors. eta vs tors. theta energy: -144.063 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1692.287854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.287854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.287854 (E_RNA) where: Base-Base interactions energy: -1032.709 where: short stacking energy: -461.853 Base-Backbone interact. energy: -1.455 local terms energy: -478.124105 where: bonds (distance) C4'-P energy: -92.207 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -142.782 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1565.215534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.215534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.015534 (E_RNA) where: Base-Base interactions energy: -909.028 where: short stacking energy: -422.920 Base-Backbone interact. energy: -1.878 local terms energy: -458.110186 where: bonds (distance) C4'-P energy: -72.889 bonds (distance) P-C4' energy: -80.537 flat angles C4'-P-C4' energy: -100.177 flat angles P-C4'-P energy: -67.564 tors. eta vs tors. theta energy: -136.943 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1536.037190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.237190 (E_RNA) where: Base-Base interactions energy: -900.495 where: short stacking energy: -419.059 Base-Backbone interact. energy: 0.624 local terms energy: -445.366051 where: bonds (distance) C4'-P energy: -82.756 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -94.232 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -129.472 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1437.911343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.911343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.911343 (E_RNA) where: Base-Base interactions energy: -825.992 where: short stacking energy: -391.274 Base-Backbone interact. energy: 0.425 local terms energy: -414.344197 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -81.634 flat angles C4'-P-C4' energy: -86.146 flat angles P-C4'-P energy: -60.393 tors. eta vs tors. theta energy: -113.330 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1404.970345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.170345 (E_RNA) where: Base-Base interactions energy: -817.307 where: short stacking energy: -389.804 Base-Backbone interact. energy: -1.641 local terms energy: -386.222431 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -121.765 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1224.820739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.820739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.220739 (E_RNA) where: Base-Base interactions energy: -698.327 where: short stacking energy: -305.535 Base-Backbone interact. energy: -1.463 local terms energy: -350.431043 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -73.048 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1238.628331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.628331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.428331 (E_RNA) where: Base-Base interactions energy: -702.784 where: short stacking energy: -313.229 Base-Backbone interact. energy: -1.516 local terms energy: -374.128477 where: bonds (distance) C4'-P energy: -82.597 bonds (distance) P-C4' energy: -75.716 flat angles C4'-P-C4' energy: -80.511 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -95.266 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1023.739591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.739591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.539591 (E_RNA) where: Base-Base interactions energy: -554.834 where: short stacking energy: -285.691 Base-Backbone interact. energy: -0.928 local terms energy: -307.778271 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -80.775 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1004.344595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.344595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.344595 (E_RNA) where: Base-Base interactions energy: -538.611 where: short stacking energy: -257.711 Base-Backbone interact. energy: -1.873 local terms energy: -310.860104 where: bonds (distance) C4'-P energy: -67.788 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -77.095 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1688.008042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.008042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.008042 (E_RNA) where: Base-Base interactions energy: -1000.022 where: short stacking energy: -487.320 Base-Backbone interact. energy: -0.995 local terms energy: -488.990090 where: bonds (distance) C4'-P energy: -87.441 bonds (distance) P-C4' energy: -80.544 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -149.317 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1669.106043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.106043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.106043 (E_RNA) where: Base-Base interactions energy: -1016.257 where: short stacking energy: -457.533 Base-Backbone interact. energy: -2.618 local terms energy: -479.231597 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -85.462 flat angles C4'-P-C4' energy: -108.534 flat angles P-C4'-P energy: -73.983 tors. eta vs tors. theta energy: -149.097 Dist. restrs. and SS energy: -171.000 (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: 304 Temperature: 1.000000 Total energy: -1575.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.683425 (E_RNA) where: Base-Base interactions energy: -937.255 where: short stacking energy: -458.910 Base-Backbone interact. energy: -1.094 local terms energy: -446.334126 where: bonds (distance) C4'-P energy: -77.858 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -59.999 tors. eta vs tors. theta energy: -139.045 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1519.370531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.370531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.170531 (E_RNA) where: Base-Base interactions energy: -901.769 where: short stacking energy: -417.004 Base-Backbone interact. energy: -1.522 local terms energy: -428.878966 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -96.132 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -132.252 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1480.343437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.343437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.543437 (E_RNA) where: Base-Base interactions energy: -847.632 where: short stacking energy: -400.324 Base-Backbone interact. energy: -1.209 local terms energy: -440.702400 where: bonds (distance) C4'-P energy: -66.611 bonds (distance) P-C4' energy: -90.407 flat angles C4'-P-C4' energy: -87.637 flat angles P-C4'-P energy: -69.447 tors. eta vs tors. theta energy: -126.600 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1441.109238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.109238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.109238 (E_RNA) where: Base-Base interactions energy: -841.720 where: short stacking energy: -399.696 Base-Backbone interact. energy: -0.435 local terms energy: -400.954043 where: bonds (distance) C4'-P energy: -73.821 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -85.208 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -122.337 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1312.567470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.567470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.967470 (E_RNA) where: Base-Base interactions energy: -788.200 where: short stacking energy: -368.406 Base-Backbone interact. energy: -1.681 local terms energy: -366.086313 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -81.623 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -113.816 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1233.137201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.137201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.737201 (E_RNA) where: Base-Base interactions energy: -674.697 where: short stacking energy: -303.672 Base-Backbone interact. energy: 1.041 local terms energy: -383.081152 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -85.992 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -61.915 tors. eta vs tors. theta energy: -91.452 Dist. restrs. and SS energy: -176.400 (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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1008.352337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.352337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.952337 (E_RNA) where: Base-Base interactions energy: -552.175 where: short stacking energy: -254.968 Base-Backbone interact. energy: -1.179 local terms energy: -305.598064 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1017.113676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.113676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.913676 (E_RNA) where: Base-Base interactions energy: -561.045 where: short stacking energy: -262.864 Base-Backbone interact. energy: -1.723 local terms energy: -294.146033 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1703.675387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.675387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.475387 (E_RNA) where: Base-Base interactions energy: -1036.546 where: short stacking energy: -489.321 Base-Backbone interact. energy: -0.071 local terms energy: -470.858452 where: bonds (distance) C4'-P energy: -84.344 bonds (distance) P-C4' energy: -82.661 flat angles C4'-P-C4' energy: -91.680 flat angles P-C4'-P energy: -68.916 tors. eta vs tors. theta energy: -143.258 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1679.995230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.995230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.195230 (E_RNA) where: Base-Base interactions energy: -1020.671 where: short stacking energy: -460.351 Base-Backbone interact. energy: -1.432 local terms energy: -485.091977 where: bonds (distance) C4'-P energy: -76.989 bonds (distance) P-C4' energy: -98.378 flat angles C4'-P-C4' energy: -96.388 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -153.544 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1582.059076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.059076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.859076 (E_RNA) where: Base-Base interactions energy: -922.077 where: short stacking energy: -435.020 Base-Backbone interact. energy: -1.179 local terms energy: -462.602999 where: bonds (distance) C4'-P energy: -80.390 bonds (distance) P-C4' energy: -90.131 flat angles C4'-P-C4' energy: -93.233 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -137.083 Dist. restrs. and SS energy: -196.200 (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: 305 Temperature: 1.050000 Total energy: -1551.386560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.386560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.786560 (E_RNA) where: Base-Base interactions energy: -915.318 where: short stacking energy: -421.774 Base-Backbone interact. energy: -1.079 local terms energy: -442.389978 where: bonds (distance) C4'-P energy: -81.230 bonds (distance) P-C4' energy: -78.423 flat angles C4'-P-C4' energy: -85.545 flat angles P-C4'-P energy: -68.515 tors. eta vs tors. theta energy: -128.677 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1477.883817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.283817 (E_RNA) where: Base-Base interactions energy: -854.549 where: short stacking energy: -393.701 Base-Backbone interact. energy: 0.577 local terms energy: -431.311219 where: bonds (distance) C4'-P energy: -85.419 bonds (distance) P-C4' energy: -82.316 flat angles C4'-P-C4' energy: -87.286 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -121.989 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1453.173782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.173782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.373782 (E_RNA) where: Base-Base interactions energy: -840.663 where: short stacking energy: -392.708 Base-Backbone interact. energy: 1.020 local terms energy: -413.730846 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -69.680 flat angles C4'-P-C4' energy: -99.869 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -116.811 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1289.283459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.283459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.483459 (E_RNA) where: Base-Base interactions energy: -760.840 where: short stacking energy: -329.524 Base-Backbone interact. energy: -1.235 local terms energy: -363.408500 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -86.756 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -97.863 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1227.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.748702 (E_RNA) where: Base-Base interactions energy: -681.222 where: short stacking energy: -315.285 Base-Backbone interact. energy: 2.588 local terms energy: -360.115425 where: bonds (distance) C4'-P energy: -81.478 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -95.982 Dist. restrs. and SS energy: -189.000 (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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1038.305927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.305927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.505927 (E_RNA) where: Base-Base interactions energy: -542.730 where: short stacking energy: -279.335 Base-Backbone interact. energy: 5.551 local terms energy: -346.326816 where: bonds (distance) C4'-P energy: -74.720 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -84.802 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1006.670701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.670701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.870701 (E_RNA) where: Base-Base interactions energy: -542.194 where: short stacking energy: -249.776 Base-Backbone interact. energy: -0.202 local terms energy: -309.474539 where: bonds (distance) C4'-P energy: -85.894 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1705.410018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.410018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.610018 (E_RNA) where: Base-Base interactions energy: -1016.012 where: short stacking energy: -485.729 Base-Backbone interact. energy: -0.785 local terms energy: -488.812627 where: bonds (distance) C4'-P energy: -77.041 bonds (distance) P-C4' energy: -88.380 flat angles C4'-P-C4' energy: -97.656 flat angles P-C4'-P energy: -74.396 tors. eta vs tors. theta energy: -151.340 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1667.538520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.538520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.738520 (E_RNA) where: Base-Base interactions energy: -1013.411 where: short stacking energy: -460.976 Base-Backbone interact. energy: -1.588 local terms energy: -479.739554 where: bonds (distance) C4'-P energy: -84.919 bonds (distance) P-C4' energy: -82.011 flat angles C4'-P-C4' energy: -103.691 flat angles P-C4'-P energy: -63.804 tors. eta vs tors. theta energy: -145.314 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1588.732788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.732788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.132788 (E_RNA) where: Base-Base interactions energy: -929.804 where: short stacking energy: -418.867 Base-Backbone interact. energy: 0.656 local terms energy: -457.985235 where: bonds (distance) C4'-P energy: -84.434 bonds (distance) P-C4' energy: -85.269 flat angles C4'-P-C4' energy: -99.703 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -136.703 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1577.904888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.904888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.704888 (E_RNA) where: Base-Base interactions energy: -935.390 where: short stacking energy: -438.766 Base-Backbone interact. energy: -1.186 local terms energy: -445.129511 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -80.479 flat angles C4'-P-C4' energy: -90.333 flat angles P-C4'-P energy: -67.595 tors. eta vs tors. theta energy: -133.231 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1520.531865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.531865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.131865 (E_RNA) where: Base-Base interactions energy: -889.486 where: short stacking energy: -401.080 Base-Backbone interact. energy: -0.597 local terms energy: -436.048776 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -78.391 flat angles C4'-P-C4' energy: -100.184 flat angles P-C4'-P energy: -64.154 tors. eta vs tors. theta energy: -124.053 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1424.052680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.052680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.452680 (E_RNA) where: Base-Base interactions energy: -795.807 where: short stacking energy: -363.283 Base-Backbone interact. energy: -0.305 local terms energy: -435.340693 where: bonds (distance) C4'-P energy: -87.027 bonds (distance) P-C4' energy: -82.570 flat angles C4'-P-C4' energy: -93.209 flat angles P-C4'-P energy: -60.087 tors. eta vs tors. theta energy: -112.448 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1265.697017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.697017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.097017 (E_RNA) where: Base-Base interactions energy: -735.694 where: short stacking energy: -337.238 Base-Backbone interact. energy: -0.251 local terms energy: -373.151811 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -73.063 flat angles C4'-P-C4' energy: -80.483 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -88.482 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1212.609856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.609856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.409856 (E_RNA) where: Base-Base interactions energy: -679.133 where: short stacking energy: -302.025 Base-Backbone interact. energy: 3.388 local terms energy: -349.664510 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -94.113 flat angles C4'-P-C4' energy: -83.084 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1011.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.019619 (E_RNA) where: Base-Base interactions energy: -531.996 where: short stacking energy: -245.313 Base-Backbone interact. energy: 0.231 local terms energy: -323.254044 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -79.443 flat angles P-C4'-P energy: -58.725 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1015.415772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.415772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.615772 (E_RNA) where: Base-Base interactions energy: -548.327 where: short stacking energy: -248.545 Base-Backbone interact. energy: 1.457 local terms energy: -313.745360 where: bonds (distance) C4'-P energy: -74.639 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1733.285398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.285398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.885398 (E_RNA) where: Base-Base interactions energy: -1038.453 where: short stacking energy: -509.733 Base-Backbone interact. energy: -1.417 local terms energy: -499.015178 where: bonds (distance) C4'-P energy: -84.686 bonds (distance) P-C4' energy: -86.709 flat angles C4'-P-C4' energy: -104.757 flat angles P-C4'-P energy: -65.909 tors. eta vs tors. theta energy: -156.954 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1612.728961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.728961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.528961 (E_RNA) where: Base-Base interactions energy: -954.053 where: short stacking energy: -441.814 Base-Backbone interact. energy: -2.509 local terms energy: -459.967156 where: bonds (distance) C4'-P energy: -93.420 bonds (distance) P-C4' energy: -79.586 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -62.029 tors. eta vs tors. theta energy: -135.097 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1626.296253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.296253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.696253 (E_RNA) where: Base-Base interactions energy: -1006.774 where: short stacking energy: -462.129 Base-Backbone interact. energy: -0.473 local terms energy: -444.448512 where: bonds (distance) C4'-P energy: -81.871 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -94.540 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -140.698 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1534.083310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.083310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.883310 (E_RNA) where: Base-Base interactions energy: -888.107 where: short stacking energy: -416.971 Base-Backbone interact. energy: -2.480 local terms energy: -447.296353 where: bonds (distance) C4'-P energy: -81.257 bonds (distance) P-C4' energy: -68.099 flat angles C4'-P-C4' energy: -105.855 flat angles P-C4'-P energy: -59.877 tors. eta vs tors. theta energy: -132.208 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1512.330376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.330376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.730376 (E_RNA) where: Base-Base interactions energy: -869.716 where: short stacking energy: -398.463 Base-Backbone interact. energy: -0.795 local terms energy: -449.219353 where: bonds (distance) C4'-P energy: -93.034 bonds (distance) P-C4' energy: -86.633 flat angles C4'-P-C4' energy: -93.409 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -120.060 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1418.460120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.460120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.660120 (E_RNA) where: Base-Base interactions energy: -824.609 where: short stacking energy: -374.517 Base-Backbone interact. energy: -1.440 local terms energy: -392.611311 where: bonds (distance) C4'-P energy: -84.153 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -85.333 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -103.719 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1272.748690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.748690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.548690 (E_RNA) where: Base-Base interactions energy: -758.855 where: short stacking energy: -339.384 Base-Backbone interact. energy: 1.057 local terms energy: -354.750247 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -79.767 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1248.163938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.163938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.363938 (E_RNA) where: Base-Base interactions energy: -699.971 where: short stacking energy: -322.060 Base-Backbone interact. energy: -0.015 local terms energy: -357.378171 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -74.020 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -98.147 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1012.332564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.332564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.732564 (E_RNA) where: Base-Base interactions energy: -532.367 where: short stacking energy: -261.956 Base-Backbone interact. energy: -0.019 local terms energy: -323.346490 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -88.611 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1038.751905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.751905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.551905 (E_RNA) where: Base-Base interactions energy: -560.752 where: short stacking energy: -255.052 Base-Backbone interact. energy: -0.840 local terms energy: -316.959877 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -72.722 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1716.713019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.713019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.913019 (E_RNA) where: Base-Base interactions energy: -1033.491 where: short stacking energy: -491.511 Base-Backbone interact. energy: -1.061 local terms energy: -482.360623 where: bonds (distance) C4'-P energy: -82.410 bonds (distance) P-C4' energy: -85.460 flat angles C4'-P-C4' energy: -97.927 flat angles P-C4'-P energy: -66.713 tors. eta vs tors. theta energy: -149.850 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1632.770992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.770992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.170992 (E_RNA) where: Base-Base interactions energy: -959.013 where: short stacking energy: -451.619 Base-Backbone interact. energy: -1.055 local terms energy: -480.102454 where: bonds (distance) C4'-P energy: -87.421 bonds (distance) P-C4' energy: -84.711 flat angles C4'-P-C4' energy: -100.688 flat angles P-C4'-P energy: -72.191 tors. eta vs tors. theta energy: -135.091 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1657.218549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.218549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.818549 (E_RNA) where: Base-Base interactions energy: -1017.147 where: short stacking energy: -452.972 Base-Backbone interact. energy: 0.482 local terms energy: -464.153292 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -91.388 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -145.891 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1555.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.774018 (E_RNA) where: Base-Base interactions energy: -912.385 where: short stacking energy: -414.708 Base-Backbone interact. energy: 1.543 local terms energy: -449.931645 where: bonds (distance) C4'-P energy: -87.568 bonds (distance) P-C4' energy: -80.093 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -132.264 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1497.755905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.755905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.955905 (E_RNA) where: Base-Base interactions energy: -869.859 where: short stacking energy: -411.788 Base-Backbone interact. energy: -0.818 local terms energy: -427.278307 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -77.317 flat angles C4'-P-C4' energy: -99.499 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -123.132 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1416.897819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.897819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.897819 (E_RNA) where: Base-Base interactions energy: -815.241 where: short stacking energy: -386.192 Base-Backbone interact. energy: -0.203 local terms energy: -412.454361 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -75.346 flat angles C4'-P-C4' energy: -86.875 flat angles P-C4'-P energy: -59.526 tors. eta vs tors. theta energy: -113.345 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1280.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.065700 (E_RNA) where: Base-Base interactions energy: -717.969 where: short stacking energy: -324.000 Base-Backbone interact. energy: 1.104 local terms energy: -364.200661 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -90.548 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -90.640 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1267.070712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.070712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.070712 (E_RNA) where: Base-Base interactions energy: -735.868 where: short stacking energy: -342.694 Base-Backbone interact. energy: 0.353 local terms energy: -369.555585 where: bonds (distance) C4'-P energy: -75.677 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -87.250 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -100.829 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1036.473153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.473153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.673153 (E_RNA) where: Base-Base interactions energy: -543.675 where: short stacking energy: -259.784 Base-Backbone interact. energy: -1.568 local terms energy: -327.430721 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -81.267 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -996.643813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.643813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.843813 (E_RNA) where: Base-Base interactions energy: -529.528 where: short stacking energy: -242.835 Base-Backbone interact. energy: 0.520 local terms energy: -303.836403 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -77.640 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1709.300584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.300584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.700584 (E_RNA) where: Base-Base interactions energy: -1010.003 where: short stacking energy: -468.922 Base-Backbone interact. energy: -0.967 local terms energy: -496.730201 where: bonds (distance) C4'-P energy: -95.690 bonds (distance) P-C4' energy: -85.406 flat angles C4'-P-C4' energy: -103.204 flat angles P-C4'-P energy: -63.495 tors. eta vs tors. theta energy: -148.935 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1623.925427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.925427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.525427 (E_RNA) where: Base-Base interactions energy: -960.737 where: short stacking energy: -444.622 Base-Backbone interact. energy: -0.153 local terms energy: -468.635074 where: bonds (distance) C4'-P energy: -88.339 bonds (distance) P-C4' energy: -81.940 flat angles C4'-P-C4' energy: -93.133 flat angles P-C4'-P energy: -68.577 tors. eta vs tors. theta energy: -136.646 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1612.820309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.820309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.820309 (E_RNA) where: Base-Base interactions energy: -971.275 where: short stacking energy: -429.324 Base-Backbone interact. energy: 0.133 local terms energy: -461.678746 where: bonds (distance) C4'-P energy: -81.582 bonds (distance) P-C4' energy: -75.473 flat angles C4'-P-C4' energy: -98.753 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -138.382 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1563.352403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.352403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.552403 (E_RNA) where: Base-Base interactions energy: -914.172 where: short stacking energy: -436.743 Base-Backbone interact. energy: 0.154 local terms energy: -449.534547 where: bonds (distance) C4'-P energy: -72.360 bonds (distance) P-C4' energy: -92.622 flat angles C4'-P-C4' energy: -92.945 flat angles P-C4'-P energy: -56.608 tors. eta vs tors. theta energy: -135.000 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1478.010810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.010810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.810810 (E_RNA) where: Base-Base interactions energy: -902.857 where: short stacking energy: -402.290 Base-Backbone interact. energy: -1.476 local terms energy: -377.477678 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -86.387 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -107.681 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1397.582857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.582857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.382857 (E_RNA) where: Base-Base interactions energy: -793.898 where: short stacking energy: -362.438 Base-Backbone interact. energy: 3.062 local terms energy: -419.546609 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -90.288 flat angles C4'-P-C4' energy: -88.215 flat angles P-C4'-P energy: -57.509 tors. eta vs tors. theta energy: -108.684 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1283.228165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.228165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.828165 (E_RNA) where: Base-Base interactions energy: -717.114 where: short stacking energy: -338.468 Base-Backbone interact. energy: -2.653 local terms energy: -369.061290 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -85.292 flat angles C4'-P-C4' energy: -86.193 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -89.736 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1198.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.408563 (E_RNA) where: Base-Base interactions energy: -691.815 where: short stacking energy: -318.951 Base-Backbone interact. energy: -2.513 local terms energy: -346.081153 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -68.783 flat angles C4'-P-C4' energy: -87.738 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1040.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.317650 (E_RNA) where: Base-Base interactions energy: -544.982 where: short stacking energy: -260.559 Base-Backbone interact. energy: -0.138 local terms energy: -333.198002 where: bonds (distance) C4'-P energy: -71.547 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -972.310169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.310169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.910169 (E_RNA) where: Base-Base interactions energy: -501.382 where: short stacking energy: -222.954 Base-Backbone interact. energy: -0.659 local terms energy: -311.869893 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -80.469 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1696.670254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.670254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.670254 (E_RNA) where: Base-Base interactions energy: -1000.750 where: short stacking energy: -493.750 Base-Backbone interact. energy: -0.542 local terms energy: -497.378118 where: bonds (distance) C4'-P energy: -89.777 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -98.656 flat angles P-C4'-P energy: -70.288 tors. eta vs tors. theta energy: -153.846 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1608.692005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.692005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.892005 (E_RNA) where: Base-Base interactions energy: -935.163 where: short stacking energy: -429.280 Base-Backbone interact. energy: -0.897 local terms energy: -472.831886 where: bonds (distance) C4'-P energy: -85.667 bonds (distance) P-C4' energy: -85.848 flat angles C4'-P-C4' energy: -103.231 flat angles P-C4'-P energy: -57.785 tors. eta vs tors. theta energy: -140.302 Dist. restrs. and SS energy: -199.800 (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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1617.161121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.161121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.361121 (E_RNA) where: Base-Base interactions energy: -980.834 where: short stacking energy: -451.168 Base-Backbone interact. energy: 3.114 local terms energy: -466.640187 where: bonds (distance) C4'-P energy: -87.096 bonds (distance) P-C4' energy: -74.511 flat angles C4'-P-C4' energy: -91.328 flat angles P-C4'-P energy: -70.275 tors. eta vs tors. theta energy: -143.431 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1562.596137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.596137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.996137 (E_RNA) where: Base-Base interactions energy: -924.770 where: short stacking energy: -436.876 Base-Backbone interact. energy: -2.000 local terms energy: -443.226376 where: bonds (distance) C4'-P energy: -76.622 bonds (distance) P-C4' energy: -85.261 flat angles C4'-P-C4' energy: -89.212 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -130.237 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1494.536039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.536039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.336039 (E_RNA) where: Base-Base interactions energy: -877.680 where: short stacking energy: -422.319 Base-Backbone interact. energy: -0.502 local terms energy: -420.153920 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -86.590 flat angles C4'-P-C4' energy: -88.534 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -122.624 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1390.271492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.271492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.071492 (E_RNA) where: Base-Base interactions energy: -828.029 where: short stacking energy: -373.899 Base-Backbone interact. energy: 0.183 local terms energy: -375.226370 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -87.023 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -110.742 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1355.855996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.855996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.055996 (E_RNA) where: Base-Base interactions energy: -786.794 where: short stacking energy: -356.441 Base-Backbone interact. energy: 4.221 local terms energy: -373.482614 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -68.514 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -105.474 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1200.892010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.892010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.492010 (E_RNA) where: Base-Base interactions energy: -685.603 where: short stacking energy: -309.026 Base-Backbone interact. energy: -1.518 local terms energy: -346.370369 where: bonds (distance) C4'-P energy: -79.253 bonds (distance) P-C4' energy: -80.420 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: -167.400 (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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1026.628180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.628180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.028180 (E_RNA) where: Base-Base interactions energy: -536.453 where: short stacking energy: -258.913 Base-Backbone interact. energy: 2.721 local terms energy: -336.296220 where: bonds (distance) C4'-P energy: -71.077 bonds (distance) P-C4' energy: -78.124 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1045.565769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.565769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.565769 (E_RNA) where: Base-Base interactions energy: -537.209 where: short stacking energy: -263.926 Base-Backbone interact. energy: -2.169 local terms energy: -344.187321 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1710.638424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.638424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.238424 (E_RNA) where: Base-Base interactions energy: -1032.863 where: short stacking energy: -492.679 Base-Backbone interact. energy: 0.407 local terms energy: -483.782706 where: bonds (distance) C4'-P energy: -83.715 bonds (distance) P-C4' energy: -79.874 flat angles C4'-P-C4' energy: -107.206 flat angles P-C4'-P energy: -60.191 tors. eta vs tors. theta energy: -152.796 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1641.529577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.529577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.929577 (E_RNA) where: Base-Base interactions energy: -985.146 where: short stacking energy: -438.335 Base-Backbone interact. energy: -0.742 local terms energy: -481.042051 where: bonds (distance) C4'-P energy: -78.450 bonds (distance) P-C4' energy: -89.497 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -66.613 tors. eta vs tors. theta energy: -149.153 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1595.994191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.994191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.994191 (E_RNA) where: Base-Base interactions energy: -948.699 where: short stacking energy: -437.237 Base-Backbone interact. energy: -1.237 local terms energy: -457.058424 where: bonds (distance) C4'-P energy: -79.749 bonds (distance) P-C4' energy: -83.679 flat angles C4'-P-C4' energy: -96.263 flat angles P-C4'-P energy: -61.811 tors. eta vs tors. theta energy: -135.557 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1579.580504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.580504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.780504 (E_RNA) where: Base-Base interactions energy: -939.164 where: short stacking energy: -439.593 Base-Backbone interact. energy: -1.302 local terms energy: -448.314750 where: bonds (distance) C4'-P energy: -96.926 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -92.983 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -138.062 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1495.657499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.657499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.457499 (E_RNA) where: Base-Base interactions energy: -871.350 where: short stacking energy: -407.721 Base-Backbone interact. energy: -0.076 local terms energy: -428.032267 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -82.745 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -124.248 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1415.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.053119 (E_RNA) where: Base-Base interactions energy: -822.907 where: short stacking energy: -373.533 Base-Backbone interact. energy: -1.193 local terms energy: -394.953342 where: bonds (distance) C4'-P energy: -65.291 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -115.350 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1315.070290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.070290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.270290 (E_RNA) where: Base-Base interactions energy: -754.253 where: short stacking energy: -339.372 Base-Backbone interact. energy: 1.218 local terms energy: -371.236077 where: bonds (distance) C4'-P energy: -78.587 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -101.542 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1201.487805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.487805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.887805 (E_RNA) where: Base-Base interactions energy: -698.884 where: short stacking energy: -324.548 Base-Backbone interact. energy: 0.659 local terms energy: -346.662730 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -50.459 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1074.465054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.465054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.065054 (E_RNA) where: Base-Base interactions energy: -585.477 where: short stacking energy: -283.085 Base-Backbone interact. energy: -2.669 local terms energy: -327.918245 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -67.499 flat angles C4'-P-C4' energy: -84.754 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -998.921151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.921151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.721151 (E_RNA) where: Base-Base interactions energy: -505.792 where: short stacking energy: -254.931 Base-Backbone interact. energy: 3.213 local terms energy: -336.141445 where: bonds (distance) C4'-P energy: -83.014 bonds (distance) P-C4' energy: -85.608 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1710.747579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.747579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.547579 (E_RNA) where: Base-Base interactions energy: -1011.601 where: short stacking energy: -480.561 Base-Backbone interact. energy: -0.824 local terms energy: -502.122643 where: bonds (distance) C4'-P energy: -85.106 bonds (distance) P-C4' energy: -89.436 flat angles C4'-P-C4' energy: -98.133 flat angles P-C4'-P energy: -74.267 tors. eta vs tors. theta energy: -155.180 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1639.067562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.067562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.867562 (E_RNA) where: Base-Base interactions energy: -996.783 where: short stacking energy: -484.710 Base-Backbone interact. energy: -0.545 local terms energy: -472.539102 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -95.454 flat angles C4'-P-C4' energy: -94.760 flat angles P-C4'-P energy: -62.323 tors. eta vs tors. theta energy: -145.201 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1612.482047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.482047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.082047 (E_RNA) where: Base-Base interactions energy: -952.757 where: short stacking energy: -460.454 Base-Backbone interact. energy: -1.480 local terms energy: -463.844730 where: bonds (distance) C4'-P energy: -74.811 bonds (distance) P-C4' energy: -88.370 flat angles C4'-P-C4' energy: -95.145 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -145.354 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1519.969026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.969026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.169026 (E_RNA) where: Base-Base interactions energy: -893.980 where: short stacking energy: -414.533 Base-Backbone interact. energy: -0.328 local terms energy: -425.860408 where: bonds (distance) C4'-P energy: -78.195 bonds (distance) P-C4' energy: -76.449 flat angles C4'-P-C4' energy: -87.108 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -123.749 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1543.441535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.441535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.241535 (E_RNA) where: Base-Base interactions energy: -904.718 where: short stacking energy: -417.280 Base-Backbone interact. energy: -2.590 local terms energy: -439.933269 where: bonds (distance) C4'-P energy: -79.223 bonds (distance) P-C4' energy: -80.881 flat angles C4'-P-C4' energy: -95.700 flat angles P-C4'-P energy: -61.242 tors. eta vs tors. theta energy: -122.888 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1432.329963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.329963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.729963 (E_RNA) where: Base-Base interactions energy: -829.424 where: short stacking energy: -378.161 Base-Backbone interact. energy: -0.150 local terms energy: -410.155548 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -129.437 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1306.354330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.354330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.354330 (E_RNA) where: Base-Base interactions energy: -763.716 where: short stacking energy: -347.274 Base-Backbone interact. energy: 1.492 local terms energy: -355.130583 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -88.901 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1191.102395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.102395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.302395 (E_RNA) where: Base-Base interactions energy: -685.433 where: short stacking energy: -297.100 Base-Backbone interact. energy: -1.581 local terms energy: -340.288192 where: bonds (distance) C4'-P energy: -74.324 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1032.299861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.299861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.299861 (E_RNA) where: Base-Base interactions energy: -563.306 where: short stacking energy: -257.773 Base-Backbone interact. energy: 4.021 local terms energy: -320.015020 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -75.142 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -988.468812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.468812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.468812 (E_RNA) where: Base-Base interactions energy: -533.137 where: short stacking energy: -250.009 Base-Backbone interact. energy: -1.591 local terms energy: -300.740973 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1700.624426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.624426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.424426 (E_RNA) where: Base-Base interactions energy: -1006.322 where: short stacking energy: -469.853 Base-Backbone interact. energy: -1.878 local terms energy: -496.223936 where: bonds (distance) C4'-P energy: -90.159 bonds (distance) P-C4' energy: -94.418 flat angles C4'-P-C4' energy: -94.490 flat angles P-C4'-P energy: -75.464 tors. eta vs tors. theta energy: -141.694 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1641.578894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.578894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.578894 (E_RNA) where: Base-Base interactions energy: -981.594 where: short stacking energy: -459.427 Base-Backbone interact. energy: -1.173 local terms energy: -487.811999 where: bonds (distance) C4'-P energy: -82.967 bonds (distance) P-C4' energy: -74.828 flat angles C4'-P-C4' energy: -104.376 flat angles P-C4'-P energy: -75.417 tors. eta vs tors. theta energy: -150.224 Dist. restrs. and SS energy: -171.000 (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: 313 Temperature: 1.000000 Total energy: -1580.767038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.767038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.767038 (E_RNA) where: Base-Base interactions energy: -912.825 where: short stacking energy: -426.043 Base-Backbone interact. energy: 0.468 local terms energy: -470.410735 where: bonds (distance) C4'-P energy: -84.404 bonds (distance) P-C4' energy: -86.412 flat angles C4'-P-C4' energy: -96.547 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -136.418 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1533.437336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.237336 (E_RNA) where: Base-Base interactions energy: -888.455 where: short stacking energy: -400.483 Base-Backbone interact. energy: 0.149 local terms energy: -448.932062 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -85.331 flat angles C4'-P-C4' energy: -95.772 flat angles P-C4'-P energy: -67.739 tors. eta vs tors. theta energy: -127.528 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1520.976272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.976272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.976272 (E_RNA) where: Base-Base interactions energy: -892.887 where: short stacking energy: -404.615 Base-Backbone interact. energy: -2.252 local terms energy: -427.837881 where: bonds (distance) C4'-P energy: -73.217 bonds (distance) P-C4' energy: -74.975 flat angles C4'-P-C4' energy: -91.106 flat angles P-C4'-P energy: -59.963 tors. eta vs tors. theta energy: -128.576 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1462.064414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.064414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.264414 (E_RNA) where: Base-Base interactions energy: -868.512 where: short stacking energy: -407.230 Base-Backbone interact. energy: -1.029 local terms energy: -401.723810 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -89.744 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -123.634 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1346.764809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.764809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.164809 (E_RNA) where: Base-Base interactions energy: -766.997 where: short stacking energy: -344.928 Base-Backbone interact. energy: 2.159 local terms energy: -398.327179 where: bonds (distance) C4'-P energy: -73.043 bonds (distance) P-C4' energy: -74.870 flat angles C4'-P-C4' energy: -82.968 flat angles P-C4'-P energy: -67.125 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1189.790685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.790685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.190685 (E_RNA) where: Base-Base interactions energy: -670.405 where: short stacking energy: -303.763 Base-Backbone interact. energy: -0.211 local terms energy: -362.574395 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -83.482 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -65.147 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1010.295423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.295423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.495423 (E_RNA) where: Base-Base interactions energy: -525.984 where: short stacking energy: -253.194 Base-Backbone interact. energy: -0.716 local terms energy: -328.796235 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -76.354 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -989.656363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.456363 (E_RNA) where: Base-Base interactions energy: -553.375 where: short stacking energy: -246.278 Base-Backbone interact. energy: 0.904 local terms energy: -285.985479 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1706.254603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.254603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.054603 (E_RNA) where: Base-Base interactions energy: -1013.690 where: short stacking energy: -475.509 Base-Backbone interact. energy: -0.194 local terms energy: -496.170213 where: bonds (distance) C4'-P energy: -90.296 bonds (distance) P-C4' energy: -86.853 flat angles C4'-P-C4' energy: -99.844 flat angles P-C4'-P energy: -72.708 tors. eta vs tors. theta energy: -146.469 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1647.379258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.379258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.779258 (E_RNA) where: Base-Base interactions energy: -1000.849 where: short stacking energy: -462.894 Base-Backbone interact. energy: -1.879 local terms energy: -470.050994 where: bonds (distance) C4'-P energy: -84.248 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -95.670 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -142.593 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1593.976951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.976951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.176951 (E_RNA) where: Base-Base interactions energy: -919.672 where: short stacking energy: -438.616 Base-Backbone interact. energy: -0.886 local terms energy: -473.617993 where: bonds (distance) C4'-P energy: -80.214 bonds (distance) P-C4' energy: -95.979 flat angles C4'-P-C4' energy: -96.514 flat angles P-C4'-P energy: -69.240 tors. eta vs tors. theta energy: -131.671 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1533.436150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.436150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.436150 (E_RNA) where: Base-Base interactions energy: -900.676 where: short stacking energy: -420.825 Base-Backbone interact. energy: -0.430 local terms energy: -443.329898 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -80.112 flat angles C4'-P-C4' energy: -97.340 flat angles P-C4'-P energy: -61.866 tors. eta vs tors. theta energy: -126.865 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1500.809046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.209046 (E_RNA) where: Base-Base interactions energy: -877.365 where: short stacking energy: -412.548 Base-Backbone interact. energy: -2.275 local terms energy: -419.568936 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -82.327 flat angles C4'-P-C4' energy: -81.761 flat angles P-C4'-P energy: -66.713 tors. eta vs tors. theta energy: -119.915 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1465.760585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.760585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.560585 (E_RNA) where: Base-Base interactions energy: -836.772 where: short stacking energy: -399.957 Base-Backbone interact. energy: 0.622 local terms energy: -433.410692 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -88.705 flat angles P-C4'-P energy: -63.590 tors. eta vs tors. theta energy: -132.445 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1364.514864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.514864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.114864 (E_RNA) where: Base-Base interactions energy: -794.716 where: short stacking energy: -376.940 Base-Backbone interact. energy: 1.262 local terms energy: -385.660101 where: bonds (distance) C4'-P energy: -72.364 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -64.469 tors. eta vs tors. theta energy: -106.132 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1214.706600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.706600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.106600 (E_RNA) where: Base-Base interactions energy: -688.580 where: short stacking energy: -303.862 Base-Backbone interact. energy: -0.782 local terms energy: -359.744583 where: bonds (distance) C4'-P energy: -68.685 bonds (distance) P-C4' energy: -75.486 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1016.213257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.213257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.413257 (E_RNA) where: Base-Base interactions energy: -551.819 where: short stacking energy: -249.545 Base-Backbone interact. energy: -1.006 local terms energy: -308.588637 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -92.056 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -994.699807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.699807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.499807 (E_RNA) where: Base-Base interactions energy: -527.318 where: short stacking energy: -241.668 Base-Backbone interact. energy: 2.244 local terms energy: -309.425755 where: bonds (distance) C4'-P energy: -73.447 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1703.960655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.960655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.160655 (E_RNA) where: Base-Base interactions energy: -1005.715 where: short stacking energy: -490.016 Base-Backbone interact. energy: -0.888 local terms energy: -497.558048 where: bonds (distance) C4'-P energy: -86.386 bonds (distance) P-C4' energy: -89.902 flat angles C4'-P-C4' energy: -102.850 flat angles P-C4'-P energy: -66.979 tors. eta vs tors. theta energy: -151.442 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1668.688025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.688025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.088025 (E_RNA) where: Base-Base interactions energy: -1002.760 where: short stacking energy: -459.534 Base-Backbone interact. energy: -0.810 local terms energy: -490.517978 where: bonds (distance) C4'-P energy: -84.988 bonds (distance) P-C4' energy: -100.135 flat angles C4'-P-C4' energy: -90.906 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -150.909 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1608.338303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.338303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.738303 (E_RNA) where: Base-Base interactions energy: -959.859 where: short stacking energy: -445.189 Base-Backbone interact. energy: 0.116 local terms energy: -455.995022 where: bonds (distance) C4'-P energy: -82.041 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -94.101 flat angles P-C4'-P energy: -71.519 tors. eta vs tors. theta energy: -138.497 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1554.773599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.773599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.773599 (E_RNA) where: Base-Base interactions energy: -913.211 where: short stacking energy: -431.589 Base-Backbone interact. energy: 1.659 local terms energy: -445.221948 where: bonds (distance) C4'-P energy: -76.189 bonds (distance) P-C4' energy: -75.409 flat angles C4'-P-C4' energy: -89.028 flat angles P-C4'-P energy: -66.437 tors. eta vs tors. theta energy: -138.158 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1489.454803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.454803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.454803 (E_RNA) where: Base-Base interactions energy: -858.665 where: short stacking energy: -395.255 Base-Backbone interact. energy: 0.408 local terms energy: -433.197406 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -98.304 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -122.580 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1424.163846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.163846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.163846 (E_RNA) where: Base-Base interactions energy: -814.640 where: short stacking energy: -371.514 Base-Backbone interact. energy: -3.547 local terms energy: -416.976934 where: bonds (distance) C4'-P energy: -71.396 bonds (distance) P-C4' energy: -83.256 flat angles C4'-P-C4' energy: -91.262 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -131.329 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1374.884091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.884091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.284091 (E_RNA) where: Base-Base interactions energy: -802.948 where: short stacking energy: -352.973 Base-Backbone interact. energy: -2.529 local terms energy: -376.806997 where: bonds (distance) C4'-P energy: -75.086 bonds (distance) P-C4' energy: -77.471 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -104.767 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1230.274691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.274691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.674691 (E_RNA) where: Base-Base interactions energy: -704.077 where: short stacking energy: -320.979 Base-Backbone interact. energy: -1.122 local terms energy: -359.475925 where: bonds (distance) C4'-P energy: -77.675 bonds (distance) P-C4' energy: -76.568 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1003.132405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.132405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.532405 (E_RNA) where: Base-Base interactions energy: -506.294 where: short stacking energy: -225.708 Base-Backbone interact. energy: 0.066 local terms energy: -340.303972 where: bonds (distance) C4'-P energy: -90.709 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -84.402 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -957.351312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.351312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.151312 (E_RNA) where: Base-Base interactions energy: -501.038 where: short stacking energy: -232.240 Base-Backbone interact. energy: -0.481 local terms energy: -295.631685 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -74.224 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1688.616089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.616089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.416089 (E_RNA) where: Base-Base interactions energy: -1020.861 where: short stacking energy: -466.609 Base-Backbone interact. energy: -0.403 local terms energy: -489.151682 where: bonds (distance) C4'-P energy: -86.815 bonds (distance) P-C4' energy: -78.408 flat angles C4'-P-C4' energy: -105.425 flat angles P-C4'-P energy: -66.415 tors. eta vs tors. theta energy: -152.089 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1672.451676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.451676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.651676 (E_RNA) where: Base-Base interactions energy: -974.567 where: short stacking energy: -455.616 Base-Backbone interact. energy: 0.807 local terms energy: -498.892332 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -97.853 flat angles C4'-P-C4' energy: -98.149 flat angles P-C4'-P energy: -68.060 tors. eta vs tors. theta energy: -150.945 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1607.722986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.722986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.922986 (E_RNA) where: Base-Base interactions energy: -950.588 where: short stacking energy: -446.414 Base-Backbone interact. energy: -0.262 local terms energy: -466.072386 where: bonds (distance) C4'-P energy: -89.036 bonds (distance) P-C4' energy: -94.588 flat angles C4'-P-C4' energy: -93.692 flat angles P-C4'-P energy: -58.969 tors. eta vs tors. theta energy: -129.786 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1544.719709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.719709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.719709 (E_RNA) where: Base-Base interactions energy: -900.019 where: short stacking energy: -425.069 Base-Backbone interact. energy: 2.189 local terms energy: -448.889247 where: bonds (distance) C4'-P energy: -68.920 bonds (distance) P-C4' energy: -79.717 flat angles C4'-P-C4' energy: -103.378 flat angles P-C4'-P energy: -68.572 tors. eta vs tors. theta energy: -128.303 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1471.774866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.774866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.574866 (E_RNA) where: Base-Base interactions energy: -849.156 where: short stacking energy: -385.809 Base-Backbone interact. energy: -0.808 local terms energy: -425.610512 where: bonds (distance) C4'-P energy: -75.603 bonds (distance) P-C4' energy: -81.352 flat angles C4'-P-C4' energy: -91.803 flat angles P-C4'-P energy: -58.353 tors. eta vs tors. theta energy: -118.500 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1430.309154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.309154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.109154 (E_RNA) where: Base-Base interactions energy: -814.655 where: short stacking energy: -388.334 Base-Backbone interact. energy: -0.852 local terms energy: -418.601849 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -81.539 flat angles C4'-P-C4' energy: -98.027 flat angles P-C4'-P energy: -54.427 tors. eta vs tors. theta energy: -120.200 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1384.506130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.506130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.306130 (E_RNA) where: Base-Base interactions energy: -803.599 where: short stacking energy: -373.209 Base-Backbone interact. energy: 0.898 local terms energy: -385.605259 where: bonds (distance) C4'-P energy: -69.251 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -87.153 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -109.839 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1183.631747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.631747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.831747 (E_RNA) where: Base-Base interactions energy: -701.810 where: short stacking energy: -314.875 Base-Backbone interact. energy: 11.634 local terms energy: -338.656221 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -87.054 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1023.137267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.137267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.337267 (E_RNA) where: Base-Base interactions energy: -531.222 where: short stacking energy: -259.049 Base-Backbone interact. energy: -1.050 local terms energy: -327.064964 where: bonds (distance) C4'-P energy: -76.968 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -54.935 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1002.449800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.449800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.449800 (E_RNA) where: Base-Base interactions energy: -551.223 where: short stacking energy: -258.761 Base-Backbone interact. energy: -1.497 local terms energy: -287.729789 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1678.952090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.952090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.952090 (E_RNA) where: Base-Base interactions energy: -1016.583 where: short stacking energy: -467.597 Base-Backbone interact. energy: -0.422 local terms energy: -481.947788 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -81.702 flat angles C4'-P-C4' energy: -105.681 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -151.394 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1614.073637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.073637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.873637 (E_RNA) where: Base-Base interactions energy: -955.989 where: short stacking energy: -430.051 Base-Backbone interact. energy: 1.438 local terms energy: -463.322958 where: bonds (distance) C4'-P energy: -78.829 bonds (distance) P-C4' energy: -95.119 flat angles C4'-P-C4' energy: -97.680 flat angles P-C4'-P energy: -65.569 tors. eta vs tors. theta energy: -126.124 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1646.632222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.632222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.432222 (E_RNA) where: Base-Base interactions energy: -967.347 where: short stacking energy: -464.664 Base-Backbone interact. energy: -1.240 local terms energy: -481.845345 where: bonds (distance) C4'-P energy: -82.941 bonds (distance) P-C4' energy: -84.605 flat angles C4'-P-C4' energy: -94.011 flat angles P-C4'-P energy: -70.260 tors. eta vs tors. theta energy: -150.027 Dist. restrs. and SS energy: -196.200 (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: 317 Temperature: 1.050000 Total energy: -1541.659298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.659298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.659298 (E_RNA) where: Base-Base interactions energy: -912.490 where: short stacking energy: -430.542 Base-Backbone interact. energy: -0.429 local terms energy: -439.740369 where: bonds (distance) C4'-P energy: -78.216 bonds (distance) P-C4' energy: -72.831 flat angles C4'-P-C4' energy: -92.609 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -134.417 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1476.311632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.511632 (E_RNA) where: Base-Base interactions energy: -859.336 where: short stacking energy: -393.765 Base-Backbone interact. energy: -1.090 local terms energy: -416.085419 where: bonds (distance) C4'-P energy: -75.765 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -92.206 flat angles P-C4'-P energy: -64.924 tors. eta vs tors. theta energy: -114.221 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1411.792856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.792856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.792856 (E_RNA) where: Base-Base interactions energy: -793.827 where: short stacking energy: -371.257 Base-Backbone interact. energy: -0.976 local terms energy: -427.989949 where: bonds (distance) C4'-P energy: -76.406 bonds (distance) P-C4' energy: -76.925 flat angles C4'-P-C4' energy: -92.676 flat angles P-C4'-P energy: -65.031 tors. eta vs tors. theta energy: -116.952 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1350.699716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.699716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.499716 (E_RNA) where: Base-Base interactions energy: -766.008 where: short stacking energy: -361.542 Base-Backbone interact. energy: -0.847 local terms energy: -387.645398 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -84.023 flat angles C4'-P-C4' energy: -69.602 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -114.395 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1169.284095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.284095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.484095 (E_RNA) where: Base-Base interactions energy: -664.577 where: short stacking energy: -297.308 Base-Backbone interact. energy: -0.852 local terms energy: -349.056000 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -83.289 flat angles P-C4'-P energy: -59.317 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1056.673252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.673252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.673252 (E_RNA) where: Base-Base interactions energy: -569.441 where: short stacking energy: -279.163 Base-Backbone interact. energy: -0.242 local terms energy: -324.990152 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -79.311 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1031.918452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.918452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.518452 (E_RNA) where: Base-Base interactions energy: -550.137 where: short stacking energy: -237.974 Base-Backbone interact. energy: -2.292 local terms energy: -321.089205 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1686.967429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.967429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.967429 (E_RNA) where: Base-Base interactions energy: -1054.582 where: short stacking energy: -484.833 Base-Backbone interact. energy: -0.721 local terms energy: -460.664352 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -77.649 flat angles C4'-P-C4' energy: -93.330 flat angles P-C4'-P energy: -65.762 tors. eta vs tors. theta energy: -143.966 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1635.283058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.283058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.683058 (E_RNA) where: Base-Base interactions energy: -960.645 where: short stacking energy: -435.010 Base-Backbone interact. energy: -1.788 local terms energy: -471.250319 where: bonds (distance) C4'-P energy: -85.679 bonds (distance) P-C4' energy: -78.838 flat angles C4'-P-C4' energy: -100.316 flat angles P-C4'-P energy: -74.312 tors. eta vs tors. theta energy: -132.106 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1635.901040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.901040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.301040 (E_RNA) where: Base-Base interactions energy: -964.537 where: short stacking energy: -457.625 Base-Backbone interact. energy: -0.476 local terms energy: -469.287621 where: bonds (distance) C4'-P energy: -87.265 bonds (distance) P-C4' energy: -77.719 flat angles C4'-P-C4' energy: -96.481 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -141.537 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1536.983695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.983695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.583695 (E_RNA) where: Base-Base interactions energy: -895.735 where: short stacking energy: -423.732 Base-Backbone interact. energy: 1.284 local terms energy: -448.132561 where: bonds (distance) C4'-P energy: -76.165 bonds (distance) P-C4' energy: -83.615 flat angles C4'-P-C4' energy: -95.170 flat angles P-C4'-P energy: -58.869 tors. eta vs tors. theta energy: -134.314 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1429.125793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.525793 (E_RNA) where: Base-Base interactions energy: -821.972 where: short stacking energy: -385.295 Base-Backbone interact. energy: 0.211 local terms energy: -414.765420 where: bonds (distance) C4'-P energy: -77.549 bonds (distance) P-C4' energy: -77.345 flat angles C4'-P-C4' energy: -88.478 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -112.397 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1442.531556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.531556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.331556 (E_RNA) where: Base-Base interactions energy: -832.927 where: short stacking energy: -370.707 Base-Backbone interact. energy: -0.794 local terms energy: -412.611092 where: bonds (distance) C4'-P energy: -73.803 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -87.632 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -116.230 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1358.531846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.531846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.731846 (E_RNA) where: Base-Base interactions energy: -786.900 where: short stacking energy: -355.338 Base-Backbone interact. energy: -0.373 local terms energy: -380.457868 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -65.811 tors. eta vs tors. theta energy: -104.956 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1171.214374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.214374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.214374 (E_RNA) where: Base-Base interactions energy: -645.956 where: short stacking energy: -283.431 Base-Backbone interact. energy: -0.943 local terms energy: -362.316081 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -80.669 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1003.763358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.763358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.563358 (E_RNA) where: Base-Base interactions energy: -520.682 where: short stacking energy: -243.770 Base-Backbone interact. energy: -1.848 local terms energy: -330.033970 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1014.052513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.052513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.452513 (E_RNA) where: Base-Base interactions energy: -535.679 where: short stacking energy: -264.550 Base-Backbone interact. energy: 5.743 local terms energy: -327.517306 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -79.831 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1664.774287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.774287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.174287 (E_RNA) where: Base-Base interactions energy: -1000.337 where: short stacking energy: -472.749 Base-Backbone interact. energy: -1.069 local terms energy: -488.768554 where: bonds (distance) C4'-P energy: -85.156 bonds (distance) P-C4' energy: -86.475 flat angles C4'-P-C4' energy: -99.060 flat angles P-C4'-P energy: -65.135 tors. eta vs tors. theta energy: -152.943 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1673.647423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.647423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.247423 (E_RNA) where: Base-Base interactions energy: -1009.801 where: short stacking energy: -481.606 Base-Backbone interact. energy: 1.902 local terms energy: -471.347932 where: bonds (distance) C4'-P energy: -76.741 bonds (distance) P-C4' energy: -88.439 flat angles C4'-P-C4' energy: -88.269 flat angles P-C4'-P energy: -69.940 tors. eta vs tors. theta energy: -147.958 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1605.466232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.466232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.466232 (E_RNA) where: Base-Base interactions energy: -945.206 where: short stacking energy: -456.642 Base-Backbone interact. energy: -1.865 local terms energy: -460.395258 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -91.193 flat angles C4'-P-C4' energy: -98.822 flat angles P-C4'-P energy: -73.084 tors. eta vs tors. theta energy: -134.424 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1472.171884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.171884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.971884 (E_RNA) where: Base-Base interactions energy: -840.089 where: short stacking energy: -390.849 Base-Backbone interact. energy: -1.938 local terms energy: -433.944522 where: bonds (distance) C4'-P energy: -76.418 bonds (distance) P-C4' energy: -86.214 flat angles C4'-P-C4' energy: -101.012 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -112.433 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1502.795185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.795185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.195185 (E_RNA) where: Base-Base interactions energy: -875.925 where: short stacking energy: -418.933 Base-Backbone interact. energy: -0.876 local terms energy: -433.393939 where: bonds (distance) C4'-P energy: -78.384 bonds (distance) P-C4' energy: -72.049 flat angles C4'-P-C4' energy: -89.932 flat angles P-C4'-P energy: -61.248 tors. eta vs tors. theta energy: -131.781 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1397.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.687370 (E_RNA) where: Base-Base interactions energy: -803.793 where: short stacking energy: -377.264 Base-Backbone interact. energy: -0.173 local terms energy: -397.721367 where: bonds (distance) C4'-P energy: -83.576 bonds (distance) P-C4' energy: -78.731 flat angles C4'-P-C4' energy: -80.904 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -108.595 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1386.685395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.685395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.285395 (E_RNA) where: Base-Base interactions energy: -808.457 where: short stacking energy: -358.280 Base-Backbone interact. energy: -1.225 local terms energy: -382.602968 where: bonds (distance) C4'-P energy: -73.843 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -85.466 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -105.083 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1200.582849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.582849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.582849 (E_RNA) where: Base-Base interactions energy: -668.330 where: short stacking energy: -315.786 Base-Backbone interact. energy: 0.795 local terms energy: -371.047565 where: bonds (distance) C4'-P energy: -75.305 bonds (distance) P-C4' energy: -74.322 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -91.456 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1041.938845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.938845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.338845 (E_RNA) where: Base-Base interactions energy: -566.560 where: short stacking energy: -269.351 Base-Backbone interact. energy: -1.192 local terms energy: -317.587065 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -74.343 flat angles P-C4'-P energy: -52.113 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1000.335436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.335436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.335436 (E_RNA) where: Base-Base interactions energy: -539.791 where: short stacking energy: -259.739 Base-Backbone interact. energy: 6.582 local terms energy: -314.126701 where: bonds (distance) C4'-P energy: -68.207 bonds (distance) P-C4' energy: -85.324 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1718.600876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.600876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.600876 (E_RNA) where: Base-Base interactions energy: -1034.458 where: short stacking energy: -474.724 Base-Backbone interact. energy: 0.070 local terms energy: -486.213154 where: bonds (distance) C4'-P energy: -90.276 bonds (distance) P-C4' energy: -81.982 flat angles C4'-P-C4' energy: -96.443 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -156.827 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1622.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.705251 (E_RNA) where: Base-Base interactions energy: -968.983 where: short stacking energy: -452.752 Base-Backbone interact. energy: -1.347 local terms energy: -475.374577 where: bonds (distance) C4'-P energy: -76.834 bonds (distance) P-C4' energy: -86.844 flat angles C4'-P-C4' energy: -99.546 flat angles P-C4'-P energy: -70.692 tors. eta vs tors. theta energy: -141.459 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1566.359319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.359319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.959319 (E_RNA) where: Base-Base interactions energy: -925.350 where: short stacking energy: -422.481 Base-Backbone interact. energy: -1.742 local terms energy: -444.867391 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -92.597 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -130.230 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1476.098570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.098570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.498570 (E_RNA) where: Base-Base interactions energy: -863.510 where: short stacking energy: -395.647 Base-Backbone interact. energy: 0.098 local terms energy: -420.086559 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -80.476 flat angles C4'-P-C4' energy: -85.157 flat angles P-C4'-P energy: -61.696 tors. eta vs tors. theta energy: -118.057 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1470.022619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.022619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.422619 (E_RNA) where: Base-Base interactions energy: -877.344 where: short stacking energy: -404.486 Base-Backbone interact. energy: 0.078 local terms energy: -400.156846 where: bonds (distance) C4'-P energy: -72.826 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -82.559 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -118.606 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1401.795047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.795047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.395047 (E_RNA) where: Base-Base interactions energy: -816.375 where: short stacking energy: -372.157 Base-Backbone interact. energy: -1.350 local terms energy: -389.670213 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -74.454 flat angles C4'-P-C4' energy: -92.498 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -104.358 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1433.042070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.042070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.442070 (E_RNA) where: Base-Base interactions energy: -831.450 where: short stacking energy: -379.999 Base-Backbone interact. energy: -1.147 local terms energy: -407.845100 where: bonds (distance) C4'-P energy: -77.242 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -87.061 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -110.933 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1193.684175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.684175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.084175 (E_RNA) where: Base-Base interactions energy: -682.526 where: short stacking energy: -336.055 Base-Backbone interact. energy: -1.343 local terms energy: -344.215551 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -78.048 flat angles C4'-P-C4' energy: -84.354 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1038.838953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.838953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.038953 (E_RNA) where: Base-Base interactions energy: -568.413 where: short stacking energy: -263.995 Base-Backbone interact. energy: -3.380 local terms energy: -303.245647 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1042.495284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.495284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.495284 (E_RNA) where: Base-Base interactions energy: -562.896 where: short stacking energy: -263.315 Base-Backbone interact. energy: -1.326 local terms energy: -325.273662 where: bonds (distance) C4'-P energy: -66.411 bonds (distance) P-C4' energy: -78.565 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1707.077886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.077886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.877886 (E_RNA) where: Base-Base interactions energy: -1014.764 where: short stacking energy: -477.648 Base-Backbone interact. energy: -1.069 local terms energy: -495.045169 where: bonds (distance) C4'-P energy: -80.779 bonds (distance) P-C4' energy: -88.940 flat angles C4'-P-C4' energy: -99.572 flat angles P-C4'-P energy: -69.850 tors. eta vs tors. theta energy: -155.904 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1647.434446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.434446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.034446 (E_RNA) where: Base-Base interactions energy: -1003.227 where: short stacking energy: -448.063 Base-Backbone interact. energy: -0.920 local terms energy: -466.888294 where: bonds (distance) C4'-P energy: -78.448 bonds (distance) P-C4' energy: -80.813 flat angles C4'-P-C4' energy: -100.359 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -135.938 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1567.378571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.378571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.978571 (E_RNA) where: Base-Base interactions energy: -914.355 where: short stacking energy: -429.003 Base-Backbone interact. energy: -2.036 local terms energy: -456.588134 where: bonds (distance) C4'-P energy: -85.842 bonds (distance) P-C4' energy: -88.087 flat angles C4'-P-C4' energy: -100.829 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -127.726 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1497.562664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.562664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.962664 (E_RNA) where: Base-Base interactions energy: -872.050 where: short stacking energy: -408.131 Base-Backbone interact. energy: -1.519 local terms energy: -422.393083 where: bonds (distance) C4'-P energy: -73.234 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -66.465 tors. eta vs tors. theta energy: -118.986 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1482.339983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.339983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.739983 (E_RNA) where: Base-Base interactions energy: -880.827 where: short stacking energy: -411.790 Base-Backbone interact. energy: -0.845 local terms energy: -399.067800 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -64.619 tors. eta vs tors. theta energy: -119.695 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1439.744278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.744278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.544278 (E_RNA) where: Base-Base interactions energy: -826.513 where: short stacking energy: -389.871 Base-Backbone interact. energy: -1.471 local terms energy: -415.560012 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -75.883 flat angles C4'-P-C4' energy: -90.532 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -120.846 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1409.603478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.603478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.803478 (E_RNA) where: Base-Base interactions energy: -810.429 where: short stacking energy: -387.597 Base-Backbone interact. energy: 3.378 local terms energy: -411.752945 where: bonds (distance) C4'-P energy: -73.133 bonds (distance) P-C4' energy: -78.475 flat angles C4'-P-C4' energy: -91.889 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -118.207 Dist. restrs. and SS energy: -190.800 (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: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1091.964642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.964642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.764642 (E_RNA) where: Base-Base interactions energy: -601.631 where: short stacking energy: -289.855 Base-Backbone interact. energy: -0.557 local terms energy: -329.576191 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1102.477653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.477653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.477653 (E_RNA) where: Base-Base interactions energy: -622.280 where: short stacking energy: -284.086 Base-Backbone interact. energy: -1.178 local terms energy: -317.019552 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1010.397799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.397799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.397799 (E_RNA) where: Base-Base interactions energy: -533.146 where: short stacking energy: -254.116 Base-Backbone interact. energy: -0.651 local terms energy: -314.600846 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -76.413 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1719.984284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.984284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.984284 (E_RNA) where: Base-Base interactions energy: -1039.550 where: short stacking energy: -488.545 Base-Backbone interact. energy: -1.252 local terms energy: -481.181546 where: bonds (distance) C4'-P energy: -88.737 bonds (distance) P-C4' energy: -84.466 flat angles C4'-P-C4' energy: -98.543 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -154.710 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1629.625933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.625933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.025933 (E_RNA) where: Base-Base interactions energy: -987.785 where: short stacking energy: -460.397 Base-Backbone interact. energy: 0.153 local terms energy: -467.393571 where: bonds (distance) C4'-P energy: -86.952 bonds (distance) P-C4' energy: -79.936 flat angles C4'-P-C4' energy: -88.279 flat angles P-C4'-P energy: -65.993 tors. eta vs tors. theta energy: -146.233 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1568.142018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.942018 (E_RNA) where: Base-Base interactions energy: -938.680 where: short stacking energy: -435.580 Base-Backbone interact. energy: -0.781 local terms energy: -432.481424 where: bonds (distance) C4'-P energy: -77.819 bonds (distance) P-C4' energy: -77.458 flat angles C4'-P-C4' energy: -92.000 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -127.688 Dist. restrs. and SS energy: -196.200 (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: 322 Temperature: 1.050000 Total energy: -1482.837594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.837594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.837594 (E_RNA) where: Base-Base interactions energy: -866.862 where: short stacking energy: -385.817 Base-Backbone interact. energy: -0.433 local terms energy: -417.543222 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -80.379 flat angles C4'-P-C4' energy: -90.641 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -112.597 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1477.598416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.598416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.398416 (E_RNA) where: Base-Base interactions energy: -850.227 where: short stacking energy: -395.207 Base-Backbone interact. energy: -0.632 local terms energy: -430.538868 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -99.086 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -120.326 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1459.148187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.148187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.348187 (E_RNA) where: Base-Base interactions energy: -837.470 where: short stacking energy: -400.083 Base-Backbone interact. energy: 0.788 local terms energy: -422.666610 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -82.124 flat angles C4'-P-C4' energy: -96.344 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -115.781 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1388.780710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.780710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.380710 (E_RNA) where: Base-Base interactions energy: -784.688 where: short stacking energy: -359.261 Base-Backbone interact. energy: 1.691 local terms energy: -411.384357 where: bonds (distance) C4'-P energy: -81.137 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -87.012 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -109.787 Dist. restrs. and SS energy: -194.400 (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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1086.734021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.734021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.334021 (E_RNA) where: Base-Base interactions energy: -593.779 where: short stacking energy: -282.257 Base-Backbone interact. energy: -0.468 local terms energy: -334.086993 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1112.261844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.261844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.661844 (E_RNA) where: Base-Base interactions energy: -634.770 where: short stacking energy: -277.024 Base-Backbone interact. energy: -1.012 local terms energy: -310.879916 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1007.011433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.011433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.211433 (E_RNA) where: Base-Base interactions energy: -552.910 where: short stacking energy: -263.912 Base-Backbone interact. energy: 2.391 local terms energy: -301.692153 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -72.986 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1705.551070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.551070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.951070 (E_RNA) where: Base-Base interactions energy: -1027.618 where: short stacking energy: -473.232 Base-Backbone interact. energy: -0.794 local terms energy: -484.538798 where: bonds (distance) C4'-P energy: -79.621 bonds (distance) P-C4' energy: -85.463 flat angles C4'-P-C4' energy: -98.395 flat angles P-C4'-P energy: -68.769 tors. eta vs tors. theta energy: -152.290 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1623.550730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.550730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.950730 (E_RNA) where: Base-Base interactions energy: -988.111 where: short stacking energy: -466.215 Base-Backbone interact. energy: 1.888 local terms energy: -462.727646 where: bonds (distance) C4'-P energy: -83.872 bonds (distance) P-C4' energy: -84.160 flat angles C4'-P-C4' energy: -94.332 flat angles P-C4'-P energy: -57.848 tors. eta vs tors. theta energy: -142.517 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1576.715868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.715868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.115868 (E_RNA) where: Base-Base interactions energy: -936.671 where: short stacking energy: -443.808 Base-Backbone interact. energy: 1.177 local terms energy: -439.621458 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -93.036 flat angles C4'-P-C4' energy: -92.583 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -129.888 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1538.556620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.556620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.556620 (E_RNA) where: Base-Base interactions energy: -913.583 where: short stacking energy: -417.684 Base-Backbone interact. energy: -4.109 local terms energy: -422.864188 where: bonds (distance) C4'-P energy: -81.207 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -85.348 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -128.778 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1459.289165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.289165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.089165 (E_RNA) where: Base-Base interactions energy: -864.611 where: short stacking energy: -409.500 Base-Backbone interact. energy: -0.690 local terms energy: -397.788343 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -77.877 flat angles C4'-P-C4' energy: -84.867 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -118.498 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1428.975921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.975921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.175921 (E_RNA) where: Base-Base interactions energy: -824.734 where: short stacking energy: -378.254 Base-Backbone interact. energy: -1.387 local terms energy: -412.055136 where: bonds (distance) C4'-P energy: -72.906 bonds (distance) P-C4' energy: -80.848 flat angles C4'-P-C4' energy: -89.185 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -115.916 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1380.516325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.516325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.516325 (E_RNA) where: Base-Base interactions energy: -784.355 where: short stacking energy: -362.487 Base-Backbone interact. energy: -0.363 local terms energy: -406.798245 where: bonds (distance) C4'-P energy: -74.611 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -85.355 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -116.548 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1153.253826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.253826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.453826 (E_RNA) where: Base-Base interactions energy: -652.110 where: short stacking energy: -284.562 Base-Backbone interact. energy: -0.792 local terms energy: -336.552495 where: bonds (distance) C4'-P energy: -73.348 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1047.497725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.497725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.297725 (E_RNA) where: Base-Base interactions energy: -573.432 where: short stacking energy: -279.215 Base-Backbone interact. energy: 1.816 local terms energy: -315.681832 where: bonds (distance) C4'-P energy: -70.425 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -996.540272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.540272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.540272 (E_RNA) where: Base-Base interactions energy: -527.430 where: short stacking energy: -249.618 Base-Backbone interact. energy: -1.759 local terms energy: -314.351253 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -77.244 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1709.733507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.733507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.733507 (E_RNA) where: Base-Base interactions energy: -1007.268 where: short stacking energy: -469.365 Base-Backbone interact. energy: -0.966 local terms energy: -503.498839 where: bonds (distance) C4'-P energy: -76.685 bonds (distance) P-C4' energy: -98.520 flat angles C4'-P-C4' energy: -108.973 flat angles P-C4'-P energy: -71.950 tors. eta vs tors. theta energy: -147.371 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1616.227984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.227984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.027984 (E_RNA) where: Base-Base interactions energy: -971.940 where: short stacking energy: -446.734 Base-Backbone interact. energy: -1.045 local terms energy: -474.042835 where: bonds (distance) C4'-P energy: -86.101 bonds (distance) P-C4' energy: -83.285 flat angles C4'-P-C4' energy: -100.265 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -143.417 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1608.306900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.306900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.306900 (E_RNA) where: Base-Base interactions energy: -943.846 where: short stacking energy: -453.083 Base-Backbone interact. energy: 1.127 local terms energy: -467.587883 where: bonds (distance) C4'-P energy: -84.732 bonds (distance) P-C4' energy: -80.441 flat angles C4'-P-C4' energy: -101.641 flat angles P-C4'-P energy: -64.404 tors. eta vs tors. theta energy: -136.370 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1501.767207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.767207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.767207 (E_RNA) where: Base-Base interactions energy: -871.678 where: short stacking energy: -397.936 Base-Backbone interact. energy: -1.317 local terms energy: -439.772609 where: bonds (distance) C4'-P energy: -90.301 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -96.351 flat angles P-C4'-P energy: -63.115 tors. eta vs tors. theta energy: -115.893 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1523.367066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.367066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.967066 (E_RNA) where: Base-Base interactions energy: -880.002 where: short stacking energy: -407.447 Base-Backbone interact. energy: -0.305 local terms energy: -448.659394 where: bonds (distance) C4'-P energy: -86.558 bonds (distance) P-C4' energy: -92.288 flat angles C4'-P-C4' energy: -93.235 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -124.179 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1447.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.332786 (E_RNA) where: Base-Base interactions energy: -841.556 where: short stacking energy: -384.685 Base-Backbone interact. energy: -0.800 local terms energy: -410.976505 where: bonds (distance) C4'-P energy: -74.561 bonds (distance) P-C4' energy: -83.828 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -113.757 Dist. restrs. and SS energy: -194.400 (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: 324 Temperature: 1.200000 Total energy: -1420.203830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.203830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.003830 (E_RNA) where: Base-Base interactions energy: -796.944 where: short stacking energy: -383.325 Base-Backbone interact. energy: -0.829 local terms energy: -426.230967 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -94.714 flat angles C4'-P-C4' energy: -91.234 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -112.966 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1173.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.156304 (E_RNA) where: Base-Base interactions energy: -672.730 where: short stacking energy: -311.902 Base-Backbone interact. energy: 1.515 local terms energy: -347.941859 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -87.278 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -82.276 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1082.144034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.144034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.544034 (E_RNA) where: Base-Base interactions energy: -604.517 where: short stacking energy: -270.006 Base-Backbone interact. energy: -0.305 local terms energy: -320.721938 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -52.002 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -973.293454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.293454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.893454 (E_RNA) where: Base-Base interactions energy: -516.298 where: short stacking energy: -223.982 Base-Backbone interact. energy: 2.083 local terms energy: -300.678369 where: bonds (distance) C4'-P energy: -71.159 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1691.883802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.883802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.883802 (E_RNA) where: Base-Base interactions energy: -1007.552 where: short stacking energy: -455.644 Base-Backbone interact. energy: -0.533 local terms energy: -485.798705 where: bonds (distance) C4'-P energy: -85.600 bonds (distance) P-C4' energy: -96.456 flat angles C4'-P-C4' energy: -88.941 flat angles P-C4'-P energy: -72.525 tors. eta vs tors. theta energy: -142.276 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1613.531629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.531629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.931629 (E_RNA) where: Base-Base interactions energy: -973.708 where: short stacking energy: -443.715 Base-Backbone interact. energy: -0.763 local terms energy: -446.461374 where: bonds (distance) C4'-P energy: -80.236 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -93.523 flat angles P-C4'-P energy: -61.536 tors. eta vs tors. theta energy: -132.056 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1586.743509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.743509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.143509 (E_RNA) where: Base-Base interactions energy: -943.651 where: short stacking energy: -446.512 Base-Backbone interact. energy: -0.550 local terms energy: -467.942194 where: bonds (distance) C4'-P energy: -86.069 bonds (distance) P-C4' energy: -81.940 flat angles C4'-P-C4' energy: -95.247 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -148.824 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1531.413265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.413265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.013265 (E_RNA) where: Base-Base interactions energy: -901.676 where: short stacking energy: -419.465 Base-Backbone interact. energy: -1.038 local terms energy: -434.299610 where: bonds (distance) C4'-P energy: -72.644 bonds (distance) P-C4' energy: -84.370 flat angles C4'-P-C4' energy: -94.544 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -129.146 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1492.202955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.202955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.402955 (E_RNA) where: Base-Base interactions energy: -859.814 where: short stacking energy: -423.404 Base-Backbone interact. energy: 3.313 local terms energy: -435.902445 where: bonds (distance) C4'-P energy: -80.295 bonds (distance) P-C4' energy: -74.043 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -65.170 tors. eta vs tors. theta energy: -127.007 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1431.492211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.892211 (E_RNA) where: Base-Base interactions energy: -845.839 where: short stacking energy: -389.292 Base-Backbone interact. energy: 0.160 local terms energy: -393.213926 where: bonds (distance) C4'-P energy: -70.669 bonds (distance) P-C4' energy: -76.868 flat angles C4'-P-C4' energy: -83.380 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -109.068 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1355.252595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.252595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.252595 (E_RNA) where: Base-Base interactions energy: -781.860 where: short stacking energy: -345.508 Base-Backbone interact. energy: 0.504 local terms energy: -375.896874 where: bonds (distance) C4'-P energy: -73.995 bonds (distance) P-C4' energy: -74.600 flat angles C4'-P-C4' energy: -75.768 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -103.832 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1165.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.859030 (E_RNA) where: Base-Base interactions energy: -678.619 where: short stacking energy: -316.500 Base-Backbone interact. energy: -1.067 local terms energy: -322.173393 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -71.128 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1082.755960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.755960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.355960 (E_RNA) where: Base-Base interactions energy: -570.073 where: short stacking energy: -268.821 Base-Backbone interact. energy: -0.398 local terms energy: -353.884558 where: bonds (distance) C4'-P energy: -85.193 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -919.294928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.294928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.094928 (E_RNA) where: Base-Base interactions energy: -468.354 where: short stacking energy: -224.328 Base-Backbone interact. energy: -2.917 local terms energy: -296.824617 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1710.377522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.377522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.377522 (E_RNA) where: Base-Base interactions energy: -1013.283 where: short stacking energy: -476.089 Base-Backbone interact. energy: -0.777 local terms energy: -498.317086 where: bonds (distance) C4'-P energy: -88.034 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -105.544 flat angles P-C4'-P energy: -65.141 tors. eta vs tors. theta energy: -152.240 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1600.667770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.667770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.467770 (E_RNA) where: Base-Base interactions energy: -967.001 where: short stacking energy: -446.558 Base-Backbone interact. energy: -1.554 local terms energy: -435.912957 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -85.873 flat angles C4'-P-C4' energy: -92.809 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -132.207 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1606.196154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.196154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.196154 (E_RNA) where: Base-Base interactions energy: -950.450 where: short stacking energy: -451.302 Base-Backbone interact. energy: -0.596 local terms energy: -484.149881 where: bonds (distance) C4'-P energy: -81.889 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -98.909 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -151.629 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1533.272198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.272198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.072198 (E_RNA) where: Base-Base interactions energy: -897.969 where: short stacking energy: -416.954 Base-Backbone interact. energy: -0.822 local terms energy: -438.280667 where: bonds (distance) C4'-P energy: -76.187 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -89.623 flat angles P-C4'-P energy: -59.085 tors. eta vs tors. theta energy: -138.231 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1474.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.491369 (E_RNA) where: Base-Base interactions energy: -847.712 where: short stacking energy: -390.192 Base-Backbone interact. energy: 0.614 local terms energy: -434.393029 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -86.763 flat angles C4'-P-C4' energy: -82.771 flat angles P-C4'-P energy: -66.594 tors. eta vs tors. theta energy: -126.634 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1412.071000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.071000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.271000 (E_RNA) where: Base-Base interactions energy: -811.837 where: short stacking energy: -380.158 Base-Backbone interact. energy: -2.468 local terms energy: -406.966032 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -89.372 flat angles C4'-P-C4' energy: -83.593 flat angles P-C4'-P energy: -67.259 tors. eta vs tors. theta energy: -113.878 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1380.164602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.164602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.164602 (E_RNA) where: Base-Base interactions energy: -784.907 where: short stacking energy: -346.584 Base-Backbone interact. energy: -0.793 local terms energy: -396.464891 where: bonds (distance) C4'-P energy: -80.740 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -104.132 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1162.304769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.304769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.704769 (E_RNA) where: Base-Base interactions energy: -666.547 where: short stacking energy: -306.119 Base-Backbone interact. energy: 0.673 local terms energy: -339.830962 where: bonds (distance) C4'-P energy: -72.571 bonds (distance) P-C4' energy: -67.695 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -916.569198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.569198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.169198 (E_RNA) where: Base-Base interactions energy: -469.616 where: short stacking energy: -204.831 Base-Backbone interact. energy: -1.539 local terms energy: -287.013791 where: bonds (distance) C4'-P energy: -77.333 bonds (distance) P-C4' energy: -75.871 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -990.692574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.692574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.892574 (E_RNA) where: Base-Base interactions energy: -531.978 where: short stacking energy: -241.754 Base-Backbone interact. energy: 6.232 local terms energy: -310.146953 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -66.942 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1692.759891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.759891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.759891 (E_RNA) where: Base-Base interactions energy: -1021.059 where: short stacking energy: -500.308 Base-Backbone interact. energy: -0.727 local terms energy: -472.973628 where: bonds (distance) C4'-P energy: -79.052 bonds (distance) P-C4' energy: -86.463 flat angles C4'-P-C4' energy: -92.450 flat angles P-C4'-P energy: -59.774 tors. eta vs tors. theta energy: -155.233 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1603.511400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.511400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.911400 (E_RNA) where: Base-Base interactions energy: -934.213 where: short stacking energy: -430.209 Base-Backbone interact. energy: -1.662 local terms energy: -466.036698 where: bonds (distance) C4'-P energy: -82.811 bonds (distance) P-C4' energy: -86.049 flat angles C4'-P-C4' energy: -99.161 flat angles P-C4'-P energy: -71.401 tors. eta vs tors. theta energy: -126.615 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1602.157385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.157385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.357385 (E_RNA) where: Base-Base interactions energy: -959.375 where: short stacking energy: -454.161 Base-Backbone interact. energy: -0.206 local terms energy: -460.776897 where: bonds (distance) C4'-P energy: -80.068 bonds (distance) P-C4' energy: -74.352 flat angles C4'-P-C4' energy: -101.740 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -148.002 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1527.394093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.394093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.394093 (E_RNA) where: Base-Base interactions energy: -916.545 where: short stacking energy: -420.223 Base-Backbone interact. energy: 0.195 local terms energy: -422.044374 where: bonds (distance) C4'-P energy: -86.843 bonds (distance) P-C4' energy: -77.571 flat angles C4'-P-C4' energy: -86.597 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -117.880 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1493.130515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.130515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.130515 (E_RNA) where: Base-Base interactions energy: -872.795 where: short stacking energy: -412.021 Base-Backbone interact. energy: 0.486 local terms energy: -422.821474 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -76.014 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -64.115 tors. eta vs tors. theta energy: -127.627 Dist. restrs. and SS energy: -198.000 (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: 327 Temperature: 1.150000 Total energy: -1450.867733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.267733 (E_RNA) where: Base-Base interactions energy: -849.179 where: short stacking energy: -398.784 Base-Backbone interact. energy: 0.363 local terms energy: -400.452271 where: bonds (distance) C4'-P energy: -83.899 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -90.023 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -105.098 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1389.914747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.914747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.514747 (E_RNA) where: Base-Base interactions energy: -791.552 where: short stacking energy: -356.038 Base-Backbone interact. energy: -1.771 local terms energy: -402.192085 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -81.920 flat angles C4'-P-C4' energy: -89.948 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -113.584 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1128.300463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.300463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.700463 (E_RNA) where: Base-Base interactions energy: -629.338 where: short stacking energy: -266.292 Base-Backbone interact. energy: -1.131 local terms energy: -332.231602 where: bonds (distance) C4'-P energy: -80.582 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -992.835122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.835122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.035122 (E_RNA) where: Base-Base interactions energy: -526.760 where: short stacking energy: -251.354 Base-Backbone interact. energy: -0.199 local terms energy: -302.075840 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -67.670 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1050.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.886197 (E_RNA) where: Base-Base interactions energy: -578.438 where: short stacking energy: -276.972 Base-Backbone interact. energy: 3.168 local terms energy: -320.616059 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -74.527 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1701.957071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.957071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.357071 (E_RNA) where: Base-Base interactions energy: -1011.894 where: short stacking energy: -479.638 Base-Backbone interact. energy: -0.751 local terms energy: -496.711741 where: bonds (distance) C4'-P energy: -82.145 bonds (distance) P-C4' energy: -83.780 flat angles C4'-P-C4' energy: -101.274 flat angles P-C4'-P energy: -78.544 tors. eta vs tors. theta energy: -150.969 Dist. restrs. and SS energy: -192.600 (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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1607.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.152904 (E_RNA) where: Base-Base interactions energy: -951.663 where: short stacking energy: -446.719 Base-Backbone interact. energy: -0.756 local terms energy: -462.734072 where: bonds (distance) C4'-P energy: -77.973 bonds (distance) P-C4' energy: -77.091 flat angles C4'-P-C4' energy: -95.021 flat angles P-C4'-P energy: -78.509 tors. eta vs tors. theta energy: -134.139 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1605.888456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.888456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.288456 (E_RNA) where: Base-Base interactions energy: -970.054 where: short stacking energy: -467.507 Base-Backbone interact. energy: 2.583 local terms energy: -463.817757 where: bonds (distance) C4'-P energy: -75.109 bonds (distance) P-C4' energy: -85.691 flat angles C4'-P-C4' energy: -91.604 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -140.577 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1531.917612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.917612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.917612 (E_RNA) where: Base-Base interactions energy: -896.789 where: short stacking energy: -426.483 Base-Backbone interact. energy: -2.002 local terms energy: -435.126815 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -94.507 flat angles P-C4'-P energy: -68.372 tors. eta vs tors. theta energy: -127.755 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1503.653136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.653136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.853136 (E_RNA) where: Base-Base interactions energy: -835.549 where: short stacking energy: -391.903 Base-Backbone interact. energy: 0.608 local terms energy: -468.911754 where: bonds (distance) C4'-P energy: -89.626 bonds (distance) P-C4' energy: -87.828 flat angles C4'-P-C4' energy: -94.728 flat angles P-C4'-P energy: -70.087 tors. eta vs tors. theta energy: -126.644 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1438.845395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.845395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.045395 (E_RNA) where: Base-Base interactions energy: -844.675 where: short stacking energy: -386.541 Base-Backbone interact. energy: -2.155 local terms energy: -392.215352 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -64.518 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -121.463 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1391.339812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.339812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.939812 (E_RNA) where: Base-Base interactions energy: -802.127 where: short stacking energy: -365.619 Base-Backbone interact. energy: -0.749 local terms energy: -394.063783 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -79.890 flat angles C4'-P-C4' energy: -83.680 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -114.117 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1106.171394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.171394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.771394 (E_RNA) where: Base-Base interactions energy: -603.456 where: short stacking energy: -288.324 Base-Backbone interact. energy: 1.619 local terms energy: -345.934642 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -76.453 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1085.617997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.617997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.217997 (E_RNA) where: Base-Base interactions energy: -582.167 where: short stacking energy: -278.002 Base-Backbone interact. energy: 1.008 local terms energy: -346.059045 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -70.952 flat angles C4'-P-C4' energy: -85.414 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -985.535634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.535634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.535634 (E_RNA) where: Base-Base interactions energy: -524.106 where: short stacking energy: -243.706 Base-Backbone interact. energy: 1.214 local terms energy: -309.643300 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -79.088 flat angles C4'-P-C4' energy: -69.432 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1703.548978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.548978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.548978 (E_RNA) where: Base-Base interactions energy: -1038.667 where: short stacking energy: -486.951 Base-Backbone interact. energy: -0.403 local terms energy: -466.479085 where: bonds (distance) C4'-P energy: -91.495 bonds (distance) P-C4' energy: -81.717 flat angles C4'-P-C4' energy: -93.928 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -147.562 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1637.021962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.021962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.221962 (E_RNA) where: Base-Base interactions energy: -967.666 where: short stacking energy: -449.676 Base-Backbone interact. energy: -0.806 local terms energy: -486.749560 where: bonds (distance) C4'-P energy: -90.354 bonds (distance) P-C4' energy: -87.890 flat angles C4'-P-C4' energy: -97.181 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -144.592 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1584.428709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.428709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.628709 (E_RNA) where: Base-Base interactions energy: -948.919 where: short stacking energy: -439.990 Base-Backbone interact. energy: 1.172 local terms energy: -436.881666 where: bonds (distance) C4'-P energy: -77.616 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -102.657 flat angles P-C4'-P energy: -64.366 tors. eta vs tors. theta energy: -129.379 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1552.393187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.393187 (E_RNA) where: Base-Base interactions energy: -908.457 where: short stacking energy: -388.930 Base-Backbone interact. energy: -0.972 local terms energy: -444.964660 where: bonds (distance) C4'-P energy: -82.381 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -95.382 flat angles P-C4'-P energy: -63.952 tors. eta vs tors. theta energy: -127.640 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1461.223364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.223364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.023364 (E_RNA) where: Base-Base interactions energy: -844.314 where: short stacking energy: -384.227 Base-Backbone interact. energy: -1.023 local terms energy: -419.686230 where: bonds (distance) C4'-P energy: -74.288 bonds (distance) P-C4' energy: -72.356 flat angles C4'-P-C4' energy: -92.936 flat angles P-C4'-P energy: -59.548 tors. eta vs tors. theta energy: -120.558 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1426.165258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.165258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.765258 (E_RNA) where: Base-Base interactions energy: -827.264 where: short stacking energy: -380.903 Base-Backbone interact. energy: 0.475 local terms energy: -404.975763 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -78.849 flat angles C4'-P-C4' energy: -95.957 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -118.466 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1382.434931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.434931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.034931 (E_RNA) where: Base-Base interactions energy: -816.189 where: short stacking energy: -363.336 Base-Backbone interact. energy: -1.418 local terms energy: -379.427772 where: bonds (distance) C4'-P energy: -76.036 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -104.622 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1195.684146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.684146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.484146 (E_RNA) where: Base-Base interactions energy: -718.176 where: short stacking energy: -307.050 Base-Backbone interact. energy: -1.381 local terms energy: -315.926461 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1065.072823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.072823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.872823 (E_RNA) where: Base-Base interactions energy: -583.552 where: short stacking energy: -273.493 Base-Backbone interact. energy: -1.388 local terms energy: -319.933571 where: bonds (distance) C4'-P energy: -70.096 bonds (distance) P-C4' energy: -75.651 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -986.969788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.969788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.969788 (E_RNA) where: Base-Base interactions energy: -541.488 where: short stacking energy: -247.525 Base-Backbone interact. energy: -1.157 local terms energy: -282.325300 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -84.214 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1703.889151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.889151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.689151 (E_RNA) where: Base-Base interactions energy: -1009.722 where: short stacking energy: -490.271 Base-Backbone interact. energy: -1.535 local terms energy: -496.432660 where: bonds (distance) C4'-P energy: -85.919 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -99.253 flat angles P-C4'-P energy: -63.427 tors. eta vs tors. theta energy: -151.599 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1638.338802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.338802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.538802 (E_RNA) where: Base-Base interactions energy: -998.136 where: short stacking energy: -456.628 Base-Backbone interact. energy: -0.660 local terms energy: -466.742814 where: bonds (distance) C4'-P energy: -84.455 bonds (distance) P-C4' energy: -82.883 flat angles C4'-P-C4' energy: -97.796 flat angles P-C4'-P energy: -68.620 tors. eta vs tors. theta energy: -132.989 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1569.068907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.068907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.268907 (E_RNA) where: Base-Base interactions energy: -906.962 where: short stacking energy: -407.944 Base-Backbone interact. energy: -0.870 local terms energy: -461.436862 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -89.618 flat angles C4'-P-C4' energy: -94.280 flat angles P-C4'-P energy: -67.681 tors. eta vs tors. theta energy: -128.070 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1531.157895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.157895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.957895 (E_RNA) where: Base-Base interactions energy: -916.488 where: short stacking energy: -442.213 Base-Backbone interact. energy: -2.191 local terms energy: -416.278756 where: bonds (distance) C4'-P energy: -73.349 bonds (distance) P-C4' energy: -76.379 flat angles C4'-P-C4' energy: -86.336 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -124.342 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1479.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.296208 (E_RNA) where: Base-Base interactions energy: -871.784 where: short stacking energy: -377.195 Base-Backbone interact. energy: -0.514 local terms energy: -412.998300 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -94.526 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -107.792 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1449.851679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.851679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.851679 (E_RNA) where: Base-Base interactions energy: -855.947 where: short stacking energy: -395.087 Base-Backbone interact. energy: -1.210 local terms energy: -394.694098 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -79.901 flat angles C4'-P-C4' energy: -74.029 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -109.209 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1367.184085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.184085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.584085 (E_RNA) where: Base-Base interactions energy: -783.010 where: short stacking energy: -363.632 Base-Backbone interact. energy: 1.436 local terms energy: -393.009833 where: bonds (distance) C4'-P energy: -74.381 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -109.967 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1175.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.283071 (E_RNA) where: Base-Base interactions energy: -687.709 where: short stacking energy: -286.723 Base-Backbone interact. energy: 3.489 local terms energy: -333.062375 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1085.153284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.153284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.153284 (E_RNA) where: Base-Base interactions energy: -572.054 where: short stacking energy: -258.480 Base-Backbone interact. energy: -0.873 local terms energy: -350.225963 where: bonds (distance) C4'-P energy: -77.752 bonds (distance) P-C4' energy: -77.836 flat angles C4'-P-C4' energy: -85.044 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -990.334394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.334394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.734394 (E_RNA) where: Base-Base interactions energy: -527.730 where: short stacking energy: -249.500 Base-Backbone interact. energy: 0.936 local terms energy: -306.939732 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1733.264520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.264520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.464520 (E_RNA) where: Base-Base interactions energy: -1028.572 where: short stacking energy: -488.937 Base-Backbone interact. energy: -0.069 local terms energy: -504.823019 where: bonds (distance) C4'-P energy: -85.182 bonds (distance) P-C4' energy: -88.124 flat angles C4'-P-C4' energy: -104.418 flat angles P-C4'-P energy: -72.544 tors. eta vs tors. theta energy: -154.555 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1642.688610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.688610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.888610 (E_RNA) where: Base-Base interactions energy: -1004.323 where: short stacking energy: -455.201 Base-Backbone interact. energy: -0.821 local terms energy: -464.744954 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -90.348 flat angles C4'-P-C4' energy: -93.040 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -141.894 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1560.011939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.011939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.011939 (E_RNA) where: Base-Base interactions energy: -920.444 where: short stacking energy: -424.875 Base-Backbone interact. energy: 1.777 local terms energy: -443.345001 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -99.860 flat angles P-C4'-P energy: -63.992 tors. eta vs tors. theta energy: -127.243 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1539.601970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.601970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.001970 (E_RNA) where: Base-Base interactions energy: -917.872 where: short stacking energy: -421.400 Base-Backbone interact. energy: -0.675 local terms energy: -428.454941 where: bonds (distance) C4'-P energy: -85.331 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -90.993 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -124.255 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1474.987608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.987608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.987608 (E_RNA) where: Base-Base interactions energy: -855.909 where: short stacking energy: -388.552 Base-Backbone interact. energy: 0.979 local terms energy: -422.056976 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -80.420 flat angles C4'-P-C4' energy: -87.365 flat angles P-C4'-P energy: -60.139 tors. eta vs tors. theta energy: -125.103 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1461.883033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.883033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.683033 (E_RNA) where: Base-Base interactions energy: -832.782 where: short stacking energy: -389.913 Base-Backbone interact. energy: -0.391 local terms energy: -432.509556 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -78.129 flat angles C4'-P-C4' energy: -96.503 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -121.646 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1408.235466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.235466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.435466 (E_RNA) where: Base-Base interactions energy: -813.989 where: short stacking energy: -358.068 Base-Backbone interact. energy: 0.250 local terms energy: -394.695929 where: bonds (distance) C4'-P energy: -75.343 bonds (distance) P-C4' energy: -70.836 flat angles C4'-P-C4' energy: -89.189 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -107.388 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1094.200875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.200875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.200875 (E_RNA) where: Base-Base interactions energy: -604.997 where: short stacking energy: -270.618 Base-Backbone interact. energy: -2.824 local terms energy: -333.379924 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -73.836 flat angles C4'-P-C4' energy: -76.079 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -72.364 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1072.447608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.447608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.047608 (E_RNA) where: Base-Base interactions energy: -614.214 where: short stacking energy: -291.829 Base-Backbone interact. energy: -2.217 local terms energy: -297.616441 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -70.929 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -998.778514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.778514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.778514 (E_RNA) where: Base-Base interactions energy: -537.517 where: short stacking energy: -251.441 Base-Backbone interact. energy: 0.148 local terms energy: -308.409961 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -79.998 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1704.402622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.402622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.802622 (E_RNA) where: Base-Base interactions energy: -1007.453 where: short stacking energy: -470.757 Base-Backbone interact. energy: -0.189 local terms energy: -495.160376 where: bonds (distance) C4'-P energy: -88.508 bonds (distance) P-C4' energy: -80.561 flat angles C4'-P-C4' energy: -104.562 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -150.226 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1664.309024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.309024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.909024 (E_RNA) where: Base-Base interactions energy: -1013.883 where: short stacking energy: -477.778 Base-Backbone interact. energy: -0.762 local terms energy: -473.264309 where: bonds (distance) C4'-P energy: -63.691 bonds (distance) P-C4' energy: -92.795 flat angles C4'-P-C4' energy: -98.672 flat angles P-C4'-P energy: -70.981 tors. eta vs tors. theta energy: -147.125 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1570.795706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.795706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.595706 (E_RNA) where: Base-Base interactions energy: -936.343 where: short stacking energy: -422.107 Base-Backbone interact. energy: -0.579 local terms energy: -437.673401 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -81.462 flat angles C4'-P-C4' energy: -87.640 flat angles P-C4'-P energy: -65.109 tors. eta vs tors. theta energy: -128.065 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1537.885586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.885586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.685586 (E_RNA) where: Base-Base interactions energy: -904.283 where: short stacking energy: -420.973 Base-Backbone interact. energy: -0.661 local terms energy: -445.740827 where: bonds (distance) C4'-P energy: -79.365 bonds (distance) P-C4' energy: -82.068 flat angles C4'-P-C4' energy: -88.772 flat angles P-C4'-P energy: -63.757 tors. eta vs tors. theta energy: -131.779 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1485.004407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.004407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.204407 (E_RNA) where: Base-Base interactions energy: -850.957 where: short stacking energy: -410.629 Base-Backbone interact. energy: -0.888 local terms energy: -433.359505 where: bonds (distance) C4'-P energy: -77.338 bonds (distance) P-C4' energy: -77.919 flat angles C4'-P-C4' energy: -85.087 flat angles P-C4'-P energy: -60.680 tors. eta vs tors. theta energy: -132.335 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1425.837379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.837379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.637379 (E_RNA) where: Base-Base interactions energy: -832.193 where: short stacking energy: -395.436 Base-Backbone interact. energy: 1.686 local terms energy: -408.130275 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -70.256 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -53.298 tors. eta vs tors. theta energy: -111.462 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1385.636730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.636730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.636730 (E_RNA) where: Base-Base interactions energy: -793.102 where: short stacking energy: -348.390 Base-Backbone interact. energy: -0.644 local terms energy: -393.890806 where: bonds (distance) C4'-P energy: -77.606 bonds (distance) P-C4' energy: -67.281 flat angles C4'-P-C4' energy: -85.004 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -101.422 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1143.757474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.757474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.557474 (E_RNA) where: Base-Base interactions energy: -647.953 where: short stacking energy: -294.179 Base-Backbone interact. energy: 4.869 local terms energy: -340.473665 where: bonds (distance) C4'-P energy: -76.769 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -78.897 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1042.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.851230 (E_RNA) where: Base-Base interactions energy: -574.736 where: short stacking energy: -291.311 Base-Backbone interact. energy: -1.019 local terms energy: -321.096095 where: bonds (distance) C4'-P energy: -81.372 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: -145.800 (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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -976.236947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.236947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.436947 (E_RNA) where: Base-Base interactions energy: -514.647 where: short stacking energy: -223.898 Base-Backbone interact. energy: 1.227 local terms energy: -308.017016 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -72.274 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1705.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.036173 (E_RNA) where: Base-Base interactions energy: -1025.009 where: short stacking energy: -493.130 Base-Backbone interact. energy: 0.481 local terms energy: -481.508851 where: bonds (distance) C4'-P energy: -82.491 bonds (distance) P-C4' energy: -84.937 flat angles C4'-P-C4' energy: -94.059 flat angles P-C4'-P energy: -73.271 tors. eta vs tors. theta energy: -146.751 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1643.170117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.170117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.170117 (E_RNA) where: Base-Base interactions energy: -1004.359 where: short stacking energy: -442.046 Base-Backbone interact. energy: -2.272 local terms energy: -456.538917 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -82.087 flat angles C4'-P-C4' energy: -91.053 flat angles P-C4'-P energy: -65.894 tors. eta vs tors. theta energy: -144.338 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1557.424496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.424496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.824496 (E_RNA) where: Base-Base interactions energy: -936.969 where: short stacking energy: -430.079 Base-Backbone interact. energy: 0.750 local terms energy: -428.605506 where: bonds (distance) C4'-P energy: -77.334 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -87.753 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -122.655 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1508.800230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.800230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.800230 (E_RNA) where: Base-Base interactions energy: -867.216 where: short stacking energy: -428.252 Base-Backbone interact. energy: -1.353 local terms energy: -451.230534 where: bonds (distance) C4'-P energy: -79.472 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -94.592 flat angles P-C4'-P energy: -70.004 tors. eta vs tors. theta energy: -124.410 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1496.092465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.092465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.292465 (E_RNA) where: Base-Base interactions energy: -877.831 where: short stacking energy: -413.054 Base-Backbone interact. energy: -0.372 local terms energy: -418.089728 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -95.731 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -118.845 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1410.060563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.060563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.060563 (E_RNA) where: Base-Base interactions energy: -829.118 where: short stacking energy: -375.974 Base-Backbone interact. energy: -1.102 local terms energy: -390.840627 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -74.810 flat angles C4'-P-C4' energy: -75.908 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -117.299 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1370.950015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.950015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.750015 (E_RNA) where: Base-Base interactions energy: -781.185 where: short stacking energy: -335.218 Base-Backbone interact. energy: -0.405 local terms energy: -393.160372 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -72.264 flat angles C4'-P-C4' energy: -86.476 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -112.965 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1186.232435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.232435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.032435 (E_RNA) where: Base-Base interactions energy: -708.684 where: short stacking energy: -326.795 Base-Backbone interact. energy: -1.696 local terms energy: -324.652559 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -71.244 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -84.223 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1049.468171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.468171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.468171 (E_RNA) where: Base-Base interactions energy: -553.267 where: short stacking energy: -255.458 Base-Backbone interact. energy: -3.111 local terms energy: -340.089748 where: bonds (distance) C4'-P energy: -74.518 bonds (distance) P-C4' energy: -83.808 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -973.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.369582 (E_RNA) where: Base-Base interactions energy: -519.109 where: short stacking energy: -240.962 Base-Backbone interact. energy: 0.532 local terms energy: -299.792739 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -80.606 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1654.921834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.921834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.521834 (E_RNA) where: Base-Base interactions energy: -1011.628 where: short stacking energy: -464.596 Base-Backbone interact. energy: -2.250 local terms energy: -464.643704 where: bonds (distance) C4'-P energy: -79.796 bonds (distance) P-C4' energy: -82.741 flat angles C4'-P-C4' energy: -97.386 flat angles P-C4'-P energy: -60.506 tors. eta vs tors. theta energy: -144.215 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1707.913494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.913494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.713494 (E_RNA) where: Base-Base interactions energy: -1027.769 where: short stacking energy: -500.422 Base-Backbone interact. energy: -1.760 local terms energy: -482.184326 where: bonds (distance) C4'-P energy: -80.840 bonds (distance) P-C4' energy: -81.113 flat angles C4'-P-C4' energy: -95.449 flat angles P-C4'-P energy: -69.993 tors. eta vs tors. theta energy: -154.789 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1573.873199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.873199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.273199 (E_RNA) where: Base-Base interactions energy: -933.809 where: short stacking energy: -427.848 Base-Backbone interact. energy: -0.852 local terms energy: -446.612153 where: bonds (distance) C4'-P energy: -86.252 bonds (distance) P-C4' energy: -83.859 flat angles C4'-P-C4' energy: -85.900 flat angles P-C4'-P energy: -62.982 tors. eta vs tors. theta energy: -127.619 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1512.039917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.039917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.239917 (E_RNA) where: Base-Base interactions energy: -883.455 where: short stacking energy: -422.297 Base-Backbone interact. energy: -1.394 local terms energy: -427.390235 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -78.352 flat angles C4'-P-C4' energy: -95.178 flat angles P-C4'-P energy: -61.025 tors. eta vs tors. theta energy: -128.189 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1525.839063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.839063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.239063 (E_RNA) where: Base-Base interactions energy: -888.834 where: short stacking energy: -411.443 Base-Backbone interact. energy: -0.823 local terms energy: -443.581790 where: bonds (distance) C4'-P energy: -75.444 bonds (distance) P-C4' energy: -82.510 flat angles C4'-P-C4' energy: -106.467 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -121.258 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1403.253131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.253131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.253131 (E_RNA) where: Base-Base interactions energy: -807.038 where: short stacking energy: -362.132 Base-Backbone interact. energy: -1.103 local terms energy: -406.111616 where: bonds (distance) C4'-P energy: -76.282 bonds (distance) P-C4' energy: -84.572 flat angles C4'-P-C4' energy: -82.896 flat angles P-C4'-P energy: -59.718 tors. eta vs tors. theta energy: -102.643 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1359.149781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.149781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.149781 (E_RNA) where: Base-Base interactions energy: -751.368 where: short stacking energy: -339.454 Base-Backbone interact. energy: -1.810 local terms energy: -407.971776 where: bonds (distance) C4'-P energy: -76.966 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -88.586 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -107.178 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1237.333753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.333753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.133753 (E_RNA) where: Base-Base interactions energy: -721.091 where: short stacking energy: -327.677 Base-Backbone interact. energy: 0.053 local terms energy: -356.096525 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -88.932 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -92.110 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1057.557386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.557386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.357386 (E_RNA) where: Base-Base interactions energy: -566.128 where: short stacking energy: -276.856 Base-Backbone interact. energy: -1.124 local terms energy: -330.104571 where: bonds (distance) C4'-P energy: -71.638 bonds (distance) P-C4' energy: -78.542 flat angles C4'-P-C4' energy: -66.631 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -940.503458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.503458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.303458 (E_RNA) where: Base-Base interactions energy: -488.922 where: short stacking energy: -224.526 Base-Backbone interact. energy: -1.830 local terms energy: -298.551268 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -78.840 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1626.608289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.608289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.808289 (E_RNA) where: Base-Base interactions energy: -992.929 where: short stacking energy: -437.951 Base-Backbone interact. energy: -1.461 local terms energy: -459.418453 where: bonds (distance) C4'-P energy: -76.829 bonds (distance) P-C4' energy: -93.316 flat angles C4'-P-C4' energy: -97.692 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -134.577 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1674.926622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.926622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.326622 (E_RNA) where: Base-Base interactions energy: -990.452 where: short stacking energy: -468.171 Base-Backbone interact. energy: -0.305 local terms energy: -482.570163 where: bonds (distance) C4'-P energy: -81.943 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -103.150 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -147.876 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1555.839961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.839961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.039961 (E_RNA) where: Base-Base interactions energy: -919.989 where: short stacking energy: -431.534 Base-Backbone interact. energy: -1.572 local terms energy: -434.479297 where: bonds (distance) C4'-P energy: -82.889 bonds (distance) P-C4' energy: -71.670 flat angles C4'-P-C4' energy: -87.974 flat angles P-C4'-P energy: -62.552 tors. eta vs tors. theta energy: -129.395 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1528.732336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.732336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.732336 (E_RNA) where: Base-Base interactions energy: -912.681 where: short stacking energy: -405.593 Base-Backbone interact. energy: -0.858 local terms energy: -435.193332 where: bonds (distance) C4'-P energy: -75.683 bonds (distance) P-C4' energy: -77.332 flat angles C4'-P-C4' energy: -93.362 flat angles P-C4'-P energy: -65.834 tors. eta vs tors. theta energy: -122.984 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1473.452761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.452761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.852761 (E_RNA) where: Base-Base interactions energy: -821.426 where: short stacking energy: -401.871 Base-Backbone interact. energy: -1.341 local terms energy: -449.086324 where: bonds (distance) C4'-P energy: -85.775 bonds (distance) P-C4' energy: -87.462 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -122.179 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1391.760823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.760823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.760823 (E_RNA) where: Base-Base interactions energy: -783.514 where: short stacking energy: -370.218 Base-Backbone interact. energy: -1.343 local terms energy: -417.904036 where: bonds (distance) C4'-P energy: -84.023 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -89.412 flat angles P-C4'-P energy: -69.493 tors. eta vs tors. theta energy: -107.562 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1340.097976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.097976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.697976 (E_RNA) where: Base-Base interactions energy: -763.393 where: short stacking energy: -348.073 Base-Backbone interact. energy: -0.737 local terms energy: -381.567818 where: bonds (distance) C4'-P energy: -70.020 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -82.402 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -109.306 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1263.599700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.599700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.599700 (E_RNA) where: Base-Base interactions energy: -729.739 where: short stacking energy: -338.335 Base-Backbone interact. energy: -3.379 local terms energy: -377.481426 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -76.495 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -99.961 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1040.170679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.170679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.570679 (E_RNA) where: Base-Base interactions energy: -591.474 where: short stacking energy: -273.221 Base-Backbone interact. energy: -1.075 local terms energy: -291.021747 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -933.339882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.339882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.339882 (E_RNA) where: Base-Base interactions energy: -499.886 where: short stacking energy: -254.663 Base-Backbone interact. energy: -0.475 local terms energy: -279.978406 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -75.235 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1707.846776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.846776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.046776 (E_RNA) where: Base-Base interactions energy: -1012.229 where: short stacking energy: -485.596 Base-Backbone interact. energy: -2.087 local terms energy: -493.730265 where: bonds (distance) C4'-P energy: -83.395 bonds (distance) P-C4' energy: -78.667 flat angles C4'-P-C4' energy: -107.258 flat angles P-C4'-P energy: -70.088 tors. eta vs tors. theta energy: -154.322 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1604.330725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.330725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.130725 (E_RNA) where: Base-Base interactions energy: -961.218 where: short stacking energy: -419.223 Base-Backbone interact. energy: -0.198 local terms energy: -464.714680 where: bonds (distance) C4'-P energy: -74.957 bonds (distance) P-C4' energy: -94.027 flat angles C4'-P-C4' energy: -103.133 flat angles P-C4'-P energy: -64.732 tors. eta vs tors. theta energy: -127.867 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1558.654313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.654313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.854313 (E_RNA) where: Base-Base interactions energy: -906.404 where: short stacking energy: -415.505 Base-Backbone interact. energy: -0.341 local terms energy: -452.108599 where: bonds (distance) C4'-P energy: -73.404 bonds (distance) P-C4' energy: -83.492 flat angles C4'-P-C4' energy: -93.000 flat angles P-C4'-P energy: -65.679 tors. eta vs tors. theta energy: -136.534 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1533.130541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.130541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.330541 (E_RNA) where: Base-Base interactions energy: -922.891 where: short stacking energy: -407.530 Base-Backbone interact. energy: -1.130 local terms energy: -409.309416 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -93.459 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -126.238 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1465.456524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.456524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.056524 (E_RNA) where: Base-Base interactions energy: -839.712 where: short stacking energy: -363.376 Base-Backbone interact. energy: -0.064 local terms energy: -431.279840 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -79.060 flat angles C4'-P-C4' energy: -92.491 flat angles P-C4'-P energy: -77.754 tors. eta vs tors. theta energy: -111.247 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1409.284611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.284611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.484611 (E_RNA) where: Base-Base interactions energy: -798.923 where: short stacking energy: -360.601 Base-Backbone interact. energy: -0.543 local terms energy: -419.018158 where: bonds (distance) C4'-P energy: -81.340 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -61.775 tors. eta vs tors. theta energy: -116.517 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1367.349196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.349196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.749196 (E_RNA) where: Base-Base interactions energy: -767.900 where: short stacking energy: -375.926 Base-Backbone interact. energy: -0.586 local terms energy: -406.263048 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -79.412 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -60.994 tors. eta vs tors. theta energy: -111.172 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1229.151674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.151674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.751674 (E_RNA) where: Base-Base interactions energy: -724.660 where: short stacking energy: -334.642 Base-Backbone interact. energy: -0.884 local terms energy: -345.207987 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -94.114 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1064.630436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.630436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.030436 (E_RNA) where: Base-Base interactions energy: -565.590 where: short stacking energy: -258.643 Base-Backbone interact. energy: 0.124 local terms energy: -342.563723 where: bonds (distance) C4'-P energy: -75.099 bonds (distance) P-C4' energy: -72.167 flat angles C4'-P-C4' energy: -82.855 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -931.122605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.122605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.322605 (E_RNA) where: Base-Base interactions energy: -485.457 where: short stacking energy: -239.262 Base-Backbone interact. energy: 0.541 local terms energy: -291.406459 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -74.322 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1686.113835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.113835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.913835 (E_RNA) where: Base-Base interactions energy: -1004.786 where: short stacking energy: -480.100 Base-Backbone interact. energy: -0.464 local terms energy: -484.663595 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -83.965 flat angles C4'-P-C4' energy: -99.804 flat angles P-C4'-P energy: -69.836 tors. eta vs tors. theta energy: -149.066 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1617.784530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.784530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.384530 (E_RNA) where: Base-Base interactions energy: -987.170 where: short stacking energy: -436.232 Base-Backbone interact. energy: 1.022 local terms energy: -455.236616 where: bonds (distance) C4'-P energy: -78.528 bonds (distance) P-C4' energy: -79.704 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -62.002 tors. eta vs tors. theta energy: -135.466 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1541.151851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.151851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.751851 (E_RNA) where: Base-Base interactions energy: -911.094 where: short stacking energy: -418.151 Base-Backbone interact. energy: -0.895 local terms energy: -434.762897 where: bonds (distance) C4'-P energy: -74.873 bonds (distance) P-C4' energy: -89.121 flat angles C4'-P-C4' energy: -88.369 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -124.799 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1540.942504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.342504 (E_RNA) where: Base-Base interactions energy: -913.084 where: short stacking energy: -402.221 Base-Backbone interact. energy: -0.869 local terms energy: -434.390169 where: bonds (distance) C4'-P energy: -82.408 bonds (distance) P-C4' energy: -76.869 flat angles C4'-P-C4' energy: -89.304 flat angles P-C4'-P energy: -67.785 tors. eta vs tors. theta energy: -118.025 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1467.436684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.436684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.436684 (E_RNA) where: Base-Base interactions energy: -865.905 where: short stacking energy: -411.562 Base-Backbone interact. energy: -1.320 local terms energy: -411.212254 where: bonds (distance) C4'-P energy: -73.058 bonds (distance) P-C4' energy: -72.656 flat angles C4'-P-C4' energy: -91.150 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -126.401 Dist. restrs. and SS energy: -189.000 (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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1396.722228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.722228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.922228 (E_RNA) where: Base-Base interactions energy: -806.651 where: short stacking energy: -380.680 Base-Backbone interact. energy: -1.744 local terms energy: -397.527163 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -83.388 flat angles C4'-P-C4' energy: -91.934 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -109.016 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1373.631578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.631578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.831578 (E_RNA) where: Base-Base interactions energy: -804.808 where: short stacking energy: -362.165 Base-Backbone interact. energy: 0.680 local terms energy: -369.704391 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -88.517 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -115.914 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1200.356445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.356445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.556445 (E_RNA) where: Base-Base interactions energy: -671.364 where: short stacking energy: -298.177 Base-Backbone interact. energy: -2.540 local terms energy: -371.652917 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1021.566240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.566240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.766240 (E_RNA) where: Base-Base interactions energy: -549.990 where: short stacking energy: -268.872 Base-Backbone interact. energy: 1.043 local terms energy: -317.819347 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -893.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.702855 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -213.811 Base-Backbone interact. energy: 0.977 local terms energy: -245.515662 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1700.501157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.501157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.101157 (E_RNA) where: Base-Base interactions energy: -1029.744 where: short stacking energy: -480.016 Base-Backbone interact. energy: 0.503 local terms energy: -476.860066 where: bonds (distance) C4'-P energy: -81.558 bonds (distance) P-C4' energy: -86.338 flat angles C4'-P-C4' energy: -98.332 flat angles P-C4'-P energy: -61.583 tors. eta vs tors. theta energy: -149.049 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1615.169233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.169233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.969233 (E_RNA) where: Base-Base interactions energy: -994.455 where: short stacking energy: -448.252 Base-Backbone interact. energy: -1.327 local terms energy: -459.188047 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -88.820 flat angles C4'-P-C4' energy: -99.202 flat angles P-C4'-P energy: -61.266 tors. eta vs tors. theta energy: -139.667 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1592.580603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.580603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.180603 (E_RNA) where: Base-Base interactions energy: -958.625 where: short stacking energy: -425.696 Base-Backbone interact. energy: 1.451 local terms energy: -441.006575 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -93.833 flat angles C4'-P-C4' energy: -98.257 flat angles P-C4'-P energy: -59.843 tors. eta vs tors. theta energy: -129.434 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1534.905218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.905218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.905218 (E_RNA) where: Base-Base interactions energy: -906.218 where: short stacking energy: -407.831 Base-Backbone interact. energy: -1.638 local terms energy: -429.048735 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -86.774 flat angles P-C4'-P energy: -64.621 tors. eta vs tors. theta energy: -129.964 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1484.643713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.643713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.443713 (E_RNA) where: Base-Base interactions energy: -863.417 where: short stacking energy: -399.714 Base-Backbone interact. energy: -1.476 local terms energy: -423.550469 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -77.756 flat angles C4'-P-C4' energy: -89.169 flat angles P-C4'-P energy: -60.260 tors. eta vs tors. theta energy: -124.846 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1404.839139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.839139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.839139 (E_RNA) where: Base-Base interactions energy: -804.983 where: short stacking energy: -358.563 Base-Backbone interact. energy: 0.981 local terms energy: -411.836850 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -85.312 flat angles P-C4'-P energy: -61.336 tors. eta vs tors. theta energy: -113.415 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1374.113463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.113463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.113463 (E_RNA) where: Base-Base interactions energy: -780.937 where: short stacking energy: -348.832 Base-Backbone interact. energy: -1.873 local terms energy: -402.303274 where: bonds (distance) C4'-P energy: -85.705 bonds (distance) P-C4' energy: -79.430 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1210.008334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.008334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.608334 (E_RNA) where: Base-Base interactions energy: -693.547 where: short stacking energy: -310.960 Base-Backbone interact. energy: 0.243 local terms energy: -358.304372 where: bonds (distance) C4'-P energy: -70.466 bonds (distance) P-C4' energy: -69.006 flat angles C4'-P-C4' energy: -86.693 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -84.430 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1000.952131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.952131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.752131 (E_RNA) where: Base-Base interactions energy: -533.285 where: short stacking energy: -252.816 Base-Backbone interact. energy: -1.742 local terms energy: -305.725535 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -939.106934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.106934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.906934 (E_RNA) where: Base-Base interactions energy: -490.395 where: short stacking energy: -235.560 Base-Backbone interact. energy: -0.257 local terms energy: -297.255475 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -80.956 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1713.069883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.069883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.669883 (E_RNA) where: Base-Base interactions energy: -1022.431 where: short stacking energy: -474.551 Base-Backbone interact. energy: 0.384 local terms energy: -496.622637 where: bonds (distance) C4'-P energy: -82.459 bonds (distance) P-C4' energy: -94.839 flat angles C4'-P-C4' energy: -103.784 flat angles P-C4'-P energy: -66.654 tors. eta vs tors. theta energy: -148.886 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1623.346316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.346316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.146316 (E_RNA) where: Base-Base interactions energy: -1000.298 where: short stacking energy: -448.047 Base-Backbone interact. energy: -2.660 local terms energy: -451.188730 where: bonds (distance) C4'-P energy: -84.096 bonds (distance) P-C4' energy: -83.472 flat angles C4'-P-C4' energy: -95.280 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -135.974 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1572.485236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.485236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.485236 (E_RNA) where: Base-Base interactions energy: -946.381 where: short stacking energy: -422.943 Base-Backbone interact. energy: -1.100 local terms energy: -427.004255 where: bonds (distance) C4'-P energy: -77.083 bonds (distance) P-C4' energy: -80.226 flat angles C4'-P-C4' energy: -82.028 flat angles P-C4'-P energy: -73.049 tors. eta vs tors. theta energy: -114.619 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1505.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.295561 (E_RNA) where: Base-Base interactions energy: -881.360 where: short stacking energy: -412.710 Base-Backbone interact. energy: -1.362 local terms energy: -421.573512 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -76.584 flat angles C4'-P-C4' energy: -88.691 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -123.321 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1510.397777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.397777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.597777 (E_RNA) where: Base-Base interactions energy: -881.892 where: short stacking energy: -406.573 Base-Backbone interact. energy: -2.433 local terms energy: -435.272271 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -75.489 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -138.755 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1424.847196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.847196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.047196 (E_RNA) where: Base-Base interactions energy: -829.479 where: short stacking energy: -377.434 Base-Backbone interact. energy: -0.823 local terms energy: -394.744787 where: bonds (distance) C4'-P energy: -67.664 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -90.765 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -119.124 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1367.359352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.359352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.159352 (E_RNA) where: Base-Base interactions energy: -792.976 where: short stacking energy: -360.042 Base-Backbone interact. energy: 1.462 local terms energy: -379.645668 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -70.948 flat angles C4'-P-C4' energy: -80.055 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -108.169 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1254.544686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.544686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.344686 (E_RNA) where: Base-Base interactions energy: -717.822 where: short stacking energy: -333.685 Base-Backbone interact. energy: -1.970 local terms energy: -374.552688 where: bonds (distance) C4'-P energy: -61.062 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -86.541 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -100.408 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -967.241171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.241171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.441171 (E_RNA) where: Base-Base interactions energy: -524.235 where: short stacking energy: -245.710 Base-Backbone interact. energy: -1.693 local terms energy: -286.512578 where: bonds (distance) C4'-P energy: -78.296 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -940.580576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.580576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.180576 (E_RNA) where: Base-Base interactions energy: -476.416 where: short stacking energy: -238.200 Base-Backbone interact. energy: 1.445 local terms energy: -307.209281 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -69.127 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1707.669576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.669576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.669576 (E_RNA) where: Base-Base interactions energy: -1020.209 where: short stacking energy: -475.023 Base-Backbone interact. energy: -0.680 local terms energy: -488.780196 where: bonds (distance) C4'-P energy: -81.734 bonds (distance) P-C4' energy: -87.767 flat angles C4'-P-C4' energy: -102.562 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -155.751 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1589.872782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.872782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.272782 (E_RNA) where: Base-Base interactions energy: -964.096 where: short stacking energy: -432.009 Base-Backbone interact. energy: -0.649 local terms energy: -459.528027 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -81.902 flat angles C4'-P-C4' energy: -99.740 flat angles P-C4'-P energy: -68.631 tors. eta vs tors. theta energy: -135.445 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1581.585760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.585760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.185760 (E_RNA) where: Base-Base interactions energy: -938.681 where: short stacking energy: -437.539 Base-Backbone interact. energy: -1.520 local terms energy: -446.985362 where: bonds (distance) C4'-P energy: -79.682 bonds (distance) P-C4' energy: -77.522 flat angles C4'-P-C4' energy: -96.987 flat angles P-C4'-P energy: -57.084 tors. eta vs tors. theta energy: -135.711 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1509.349504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.349504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.949504 (E_RNA) where: Base-Base interactions energy: -883.788 where: short stacking energy: -425.188 Base-Backbone interact. energy: 2.404 local terms energy: -433.566262 where: bonds (distance) C4'-P energy: -83.517 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -87.186 flat angles P-C4'-P energy: -60.269 tors. eta vs tors. theta energy: -126.528 Dist. restrs. and SS energy: -194.400 (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: 340 Temperature: 1.100000 Total energy: -1501.464114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.464114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.264114 (E_RNA) where: Base-Base interactions energy: -867.230 where: short stacking energy: -416.888 Base-Backbone interact. energy: -0.424 local terms energy: -437.610240 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -84.715 flat angles C4'-P-C4' energy: -98.342 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -124.836 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1448.476635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.476635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.076635 (E_RNA) where: Base-Base interactions energy: -844.094 where: short stacking energy: -399.486 Base-Backbone interact. energy: -0.979 local terms energy: -409.003846 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -89.857 flat angles P-C4'-P energy: -61.467 tors. eta vs tors. theta energy: -117.219 Dist. restrs. and SS energy: -194.400 (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: 340 Temperature: 1.200000 Total energy: -1363.801439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.801439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.401439 (E_RNA) where: Base-Base interactions energy: -782.908 where: short stacking energy: -357.884 Base-Backbone interact. energy: -0.712 local terms energy: -385.781383 where: bonds (distance) C4'-P energy: -80.850 bonds (distance) P-C4' energy: -68.321 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1198.612056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.612056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.612056 (E_RNA) where: Base-Base interactions energy: -684.090 where: short stacking energy: -320.539 Base-Backbone interact. energy: -1.048 local terms energy: -360.474633 where: bonds (distance) C4'-P energy: -83.676 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -93.505 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -968.209673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.209673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.609673 (E_RNA) where: Base-Base interactions energy: -505.542 where: short stacking energy: -235.292 Base-Backbone interact. energy: 2.024 local terms energy: -308.091729 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -72.107 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -969.049407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.049407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.449407 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -259.591 Base-Backbone interact. energy: -1.222 local terms energy: -296.872935 where: bonds (distance) C4'-P energy: -74.540 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1722.753393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.753393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.153393 (E_RNA) where: Base-Base interactions energy: -1025.666 where: short stacking energy: -484.916 Base-Backbone interact. energy: -0.743 local terms energy: -494.743822 where: bonds (distance) C4'-P energy: -90.152 bonds (distance) P-C4' energy: -87.166 flat angles C4'-P-C4' energy: -101.753 flat angles P-C4'-P energy: -69.589 tors. eta vs tors. theta energy: -146.083 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1631.964070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.964070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.164070 (E_RNA) where: Base-Base interactions energy: -959.847 where: short stacking energy: -458.851 Base-Backbone interact. energy: 0.132 local terms energy: -472.449081 where: bonds (distance) C4'-P energy: -90.996 bonds (distance) P-C4' energy: -75.740 flat angles C4'-P-C4' energy: -103.630 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -140.364 Dist. restrs. and SS energy: -199.800 (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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1595.601241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.601241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.201241 (E_RNA) where: Base-Base interactions energy: -966.291 where: short stacking energy: -434.599 Base-Backbone interact. energy: -1.294 local terms energy: -460.616860 where: bonds (distance) C4'-P energy: -88.267 bonds (distance) P-C4' energy: -88.086 flat angles C4'-P-C4' energy: -97.373 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -131.052 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1530.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.163431 (E_RNA) where: Base-Base interactions energy: -901.652 where: short stacking energy: -420.430 Base-Backbone interact. energy: -0.651 local terms energy: -431.860047 where: bonds (distance) C4'-P energy: -76.982 bonds (distance) P-C4' energy: -78.788 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -58.535 tors. eta vs tors. theta energy: -128.545 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1461.748345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.748345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.148345 (E_RNA) where: Base-Base interactions energy: -849.563 where: short stacking energy: -385.420 Base-Backbone interact. energy: 0.677 local terms energy: -411.261813 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -85.471 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -125.495 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1420.972980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.972980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.372980 (E_RNA) where: Base-Base interactions energy: -813.676 where: short stacking energy: -385.226 Base-Backbone interact. energy: -0.696 local terms energy: -414.001483 where: bonds (distance) C4'-P energy: -67.504 bonds (distance) P-C4' energy: -79.840 flat angles C4'-P-C4' energy: -90.783 flat angles P-C4'-P energy: -54.361 tors. eta vs tors. theta energy: -121.514 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1384.805687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.805687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.205687 (E_RNA) where: Base-Base interactions energy: -795.266 where: short stacking energy: -350.360 Base-Backbone interact. energy: -1.484 local terms energy: -386.455692 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -91.225 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -104.710 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1198.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.875238 (E_RNA) where: Base-Base interactions energy: -674.771 where: short stacking energy: -294.016 Base-Backbone interact. energy: -1.186 local terms energy: -358.917911 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -85.116 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -73.621 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -931.587395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.587395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.387395 (E_RNA) where: Base-Base interactions energy: -467.979 where: short stacking energy: -206.574 Base-Backbone interact. energy: 0.966 local terms energy: -313.374665 where: bonds (distance) C4'-P energy: -72.315 bonds (distance) P-C4' energy: -88.329 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -949.573023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.573023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.573023 (E_RNA) where: Base-Base interactions energy: -503.204 where: short stacking energy: -247.174 Base-Backbone interact. energy: 0.219 local terms energy: -293.588071 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1681.142134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.142134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.542134 (E_RNA) where: Base-Base interactions energy: -997.601 where: short stacking energy: -476.814 Base-Backbone interact. energy: 0.151 local terms energy: -482.091725 where: bonds (distance) C4'-P energy: -88.497 bonds (distance) P-C4' energy: -84.372 flat angles C4'-P-C4' energy: -96.325 flat angles P-C4'-P energy: -66.250 tors. eta vs tors. theta energy: -146.647 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1577.575546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.575546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.775546 (E_RNA) where: Base-Base interactions energy: -919.276 where: short stacking energy: -414.021 Base-Backbone interact. energy: -1.862 local terms energy: -456.637674 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -89.348 flat angles C4'-P-C4' energy: -97.763 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -125.874 Dist. restrs. and SS energy: -199.800 (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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1593.196212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.196212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.196212 (E_RNA) where: Base-Base interactions energy: -959.637 where: short stacking energy: -448.500 Base-Backbone interact. energy: -0.911 local terms energy: -461.649148 where: bonds (distance) C4'-P energy: -74.789 bonds (distance) P-C4' energy: -86.906 flat angles C4'-P-C4' energy: -94.298 flat angles P-C4'-P energy: -71.072 tors. eta vs tors. theta energy: -134.584 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1532.663110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.663110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.463110 (E_RNA) where: Base-Base interactions energy: -898.042 where: short stacking energy: -402.912 Base-Backbone interact. energy: -2.030 local terms energy: -436.390666 where: bonds (distance) C4'-P energy: -78.279 bonds (distance) P-C4' energy: -82.305 flat angles C4'-P-C4' energy: -99.540 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -122.612 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1493.065939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.065939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.065939 (E_RNA) where: Base-Base interactions energy: -865.690 where: short stacking energy: -379.840 Base-Backbone interact. energy: -0.593 local terms energy: -428.783075 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -75.522 flat angles C4'-P-C4' energy: -89.921 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -124.050 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1402.714183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.714183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.114183 (E_RNA) where: Base-Base interactions energy: -813.074 where: short stacking energy: -373.668 Base-Backbone interact. energy: -0.488 local terms energy: -387.552989 where: bonds (distance) C4'-P energy: -62.493 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -94.063 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -110.335 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1419.670005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.670005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.670005 (E_RNA) where: Base-Base interactions energy: -820.076 where: short stacking energy: -384.316 Base-Backbone interact. energy: 1.782 local terms energy: -403.376250 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -95.105 flat angles P-C4'-P energy: -63.012 tors. eta vs tors. theta energy: -118.946 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1209.155715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.155715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.755715 (E_RNA) where: Base-Base interactions energy: -705.627 where: short stacking energy: -328.441 Base-Backbone interact. energy: 0.450 local terms energy: -345.578595 where: bonds (distance) C4'-P energy: -70.818 bonds (distance) P-C4' energy: -75.521 flat angles C4'-P-C4' energy: -79.817 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -89.196 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -957.571593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.571593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.771593 (E_RNA) where: Base-Base interactions energy: -484.109 where: short stacking energy: -230.923 Base-Backbone interact. energy: 0.838 local terms energy: -319.500820 where: bonds (distance) C4'-P energy: -77.096 bonds (distance) P-C4' energy: -74.232 flat angles C4'-P-C4' energy: -75.548 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -949.166708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.166708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.966708 (E_RNA) where: Base-Base interactions energy: -493.121 where: short stacking energy: -224.714 Base-Backbone interact. energy: -0.821 local terms energy: -304.024318 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -73.111 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1700.859026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.859026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.659026 (E_RNA) where: Base-Base interactions energy: -1011.416 where: short stacking energy: -483.355 Base-Backbone interact. energy: -2.070 local terms energy: -491.172973 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -92.065 flat angles C4'-P-C4' energy: -100.374 flat angles P-C4'-P energy: -72.047 tors. eta vs tors. theta energy: -150.848 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1623.460376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.460376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.060376 (E_RNA) where: Base-Base interactions energy: -980.394 where: short stacking energy: -445.625 Base-Backbone interact. energy: -0.927 local terms energy: -465.739382 where: bonds (distance) C4'-P energy: -78.528 bonds (distance) P-C4' energy: -86.068 flat angles C4'-P-C4' energy: -100.220 flat angles P-C4'-P energy: -57.508 tors. eta vs tors. theta energy: -143.415 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1568.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.448365 (E_RNA) where: Base-Base interactions energy: -919.641 where: short stacking energy: -429.471 Base-Backbone interact. energy: -1.333 local terms energy: -447.474393 where: bonds (distance) C4'-P energy: -82.445 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -94.653 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -131.271 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1541.293348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.293348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.493348 (E_RNA) where: Base-Base interactions energy: -900.132 where: short stacking energy: -419.689 Base-Backbone interact. energy: -1.411 local terms energy: -439.949945 where: bonds (distance) C4'-P energy: -77.931 bonds (distance) P-C4' energy: -81.744 flat angles C4'-P-C4' energy: -91.885 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -130.250 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1506.165452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.165452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.165452 (E_RNA) where: Base-Base interactions energy: -880.030 where: short stacking energy: -409.786 Base-Backbone interact. energy: -0.500 local terms energy: -427.635269 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -89.597 flat angles P-C4'-P energy: -64.524 tors. eta vs tors. theta energy: -127.076 Dist. restrs. and SS energy: -198.000 (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: 343 Temperature: 1.150000 Total energy: -1416.534809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.534809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.334809 (E_RNA) where: Base-Base interactions energy: -790.580 where: short stacking energy: -364.133 Base-Backbone interact. energy: -1.569 local terms energy: -428.185619 where: bonds (distance) C4'-P energy: -83.918 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -95.719 flat angles P-C4'-P energy: -63.084 tors. eta vs tors. theta energy: -108.122 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1393.414094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.414094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.214094 (E_RNA) where: Base-Base interactions energy: -772.798 where: short stacking energy: -374.660 Base-Backbone interact. energy: -0.581 local terms energy: -423.834762 where: bonds (distance) C4'-P energy: -73.045 bonds (distance) P-C4' energy: -80.757 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -60.803 tors. eta vs tors. theta energy: -118.532 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1215.454893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.454893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.654893 (E_RNA) where: Base-Base interactions energy: -692.203 where: short stacking energy: -323.736 Base-Backbone interact. energy: -1.128 local terms energy: -358.324261 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -54.286 tors. eta vs tors. theta energy: -95.950 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -976.913225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.913225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.513225 (E_RNA) where: Base-Base interactions energy: -499.953 where: short stacking energy: -237.099 Base-Backbone interact. energy: -2.195 local terms energy: -316.364610 where: bonds (distance) C4'-P energy: -74.443 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -66.972 flat angles P-C4'-P energy: -54.934 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -940.214039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.214039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.414039 (E_RNA) where: Base-Base interactions energy: -499.464 where: short stacking energy: -228.971 Base-Backbone interact. energy: 0.612 local terms energy: -286.562384 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -72.647 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1718.126454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.126454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.526454 (E_RNA) where: Base-Base interactions energy: -1014.733 where: short stacking energy: -483.765 Base-Backbone interact. energy: -0.679 local terms energy: -501.114848 where: bonds (distance) C4'-P energy: -89.368 bonds (distance) P-C4' energy: -87.605 flat angles C4'-P-C4' energy: -95.748 flat angles P-C4'-P energy: -70.743 tors. eta vs tors. theta energy: -157.650 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1635.536083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.536083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.536083 (E_RNA) where: Base-Base interactions energy: -989.241 where: short stacking energy: -455.531 Base-Backbone interact. energy: -0.836 local terms energy: -465.459402 where: bonds (distance) C4'-P energy: -79.867 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -100.928 flat angles P-C4'-P energy: -65.358 tors. eta vs tors. theta energy: -144.582 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1593.836718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.836718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.836718 (E_RNA) where: Base-Base interactions energy: -941.507 where: short stacking energy: -444.714 Base-Backbone interact. energy: -1.695 local terms energy: -452.633980 where: bonds (distance) C4'-P energy: -86.961 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -101.021 flat angles P-C4'-P energy: -61.206 tors. eta vs tors. theta energy: -128.744 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1596.470997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.470997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.670997 (E_RNA) where: Base-Base interactions energy: -944.055 where: short stacking energy: -444.317 Base-Backbone interact. energy: -0.879 local terms energy: -451.736377 where: bonds (distance) C4'-P energy: -77.496 bonds (distance) P-C4' energy: -87.373 flat angles C4'-P-C4' energy: -98.983 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -133.126 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1519.871195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.871195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.071195 (E_RNA) where: Base-Base interactions energy: -914.129 where: short stacking energy: -441.927 Base-Backbone interact. energy: 1.302 local terms energy: -416.244490 where: bonds (distance) C4'-P energy: -75.342 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -87.968 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -129.656 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1427.149577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.149577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.149577 (E_RNA) where: Base-Base interactions energy: -823.072 where: short stacking energy: -385.743 Base-Backbone interact. energy: -0.099 local terms energy: -414.978682 where: bonds (distance) C4'-P energy: -77.070 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -92.309 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -118.339 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1372.963004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.963004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.563004 (E_RNA) where: Base-Base interactions energy: -765.359 where: short stacking energy: -361.114 Base-Backbone interact. energy: -2.581 local terms energy: -410.622289 where: bonds (distance) C4'-P energy: -80.624 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -60.145 tors. eta vs tors. theta energy: -104.385 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1199.169549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.169549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.169549 (E_RNA) where: Base-Base interactions energy: -703.522 where: short stacking energy: -311.785 Base-Backbone interact. energy: -0.875 local terms energy: -332.772776 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -77.652 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -990.287590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.287590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.487590 (E_RNA) where: Base-Base interactions energy: -504.193 where: short stacking energy: -243.886 Base-Backbone interact. energy: -1.060 local terms energy: -330.234595 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -89.319 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -952.170967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.170967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.370967 (E_RNA) where: Base-Base interactions energy: -501.738 where: short stacking energy: -241.297 Base-Backbone interact. energy: 0.242 local terms energy: -295.874858 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1715.949809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.949809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.549809 (E_RNA) where: Base-Base interactions energy: -1014.218 where: short stacking energy: -477.509 Base-Backbone interact. energy: -0.877 local terms energy: -506.454195 where: bonds (distance) C4'-P energy: -86.593 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -108.273 flat angles P-C4'-P energy: -77.089 tors. eta vs tors. theta energy: -154.755 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1630.769762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.769762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.169762 (E_RNA) where: Base-Base interactions energy: -951.072 where: short stacking energy: -449.196 Base-Backbone interact. energy: -2.843 local terms energy: -475.254713 where: bonds (distance) C4'-P energy: -79.733 bonds (distance) P-C4' energy: -91.828 flat angles C4'-P-C4' energy: -98.638 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -135.817 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1589.517292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.517292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.317292 (E_RNA) where: Base-Base interactions energy: -953.287 where: short stacking energy: -426.165 Base-Backbone interact. energy: -0.267 local terms energy: -457.762778 where: bonds (distance) C4'-P energy: -82.976 bonds (distance) P-C4' energy: -75.035 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -136.441 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1569.469477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.469477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.469477 (E_RNA) where: Base-Base interactions energy: -941.678 where: short stacking energy: -452.302 Base-Backbone interact. energy: -1.445 local terms energy: -437.345934 where: bonds (distance) C4'-P energy: -81.676 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -100.251 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -130.069 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1489.013329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.013329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.013329 (E_RNA) where: Base-Base interactions energy: -877.308 where: short stacking energy: -396.078 Base-Backbone interact. energy: -0.286 local terms energy: -413.419102 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -67.235 flat angles C4'-P-C4' energy: -87.627 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -125.942 Dist. restrs. and SS energy: -198.000 (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: 345 Temperature: 1.150000 Total energy: -1392.659881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.659881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.659881 (E_RNA) where: Base-Base interactions energy: -808.748 where: short stacking energy: -361.429 Base-Backbone interact. energy: 0.059 local terms energy: -385.970401 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -89.388 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1395.216061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.216061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.816061 (E_RNA) where: Base-Base interactions energy: -793.234 where: short stacking energy: -376.151 Base-Backbone interact. energy: -1.785 local terms energy: -405.796661 where: bonds (distance) C4'-P energy: -79.212 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -90.251 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -102.797 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1169.708292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.708292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.108292 (E_RNA) where: Base-Base interactions energy: -651.312 where: short stacking energy: -291.245 Base-Backbone interact. energy: -0.610 local terms energy: -361.186827 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -91.710 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -83.042 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -988.494192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.494192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.294192 (E_RNA) where: Base-Base interactions energy: -525.813 where: short stacking energy: -253.048 Base-Backbone interact. energy: 2.356 local terms energy: -313.837320 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -86.970 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -981.708682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.708682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.108682 (E_RNA) where: Base-Base interactions energy: -535.264 where: short stacking energy: -234.244 Base-Backbone interact. energy: -0.807 local terms energy: -298.037522 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1635.536371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.536371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.136371 (E_RNA) where: Base-Base interactions energy: -982.220 where: short stacking energy: -459.901 Base-Backbone interact. energy: -0.908 local terms energy: -458.008476 where: bonds (distance) C4'-P energy: -81.653 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -103.512 flat angles P-C4'-P energy: -60.989 tors. eta vs tors. theta energy: -134.517 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1680.050281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.050281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.050281 (E_RNA) where: Base-Base interactions energy: -987.335 where: short stacking energy: -471.467 Base-Backbone interact. energy: -0.115 local terms energy: -494.600309 where: bonds (distance) C4'-P energy: -95.010 bonds (distance) P-C4' energy: -85.393 flat angles C4'-P-C4' energy: -98.687 flat angles P-C4'-P energy: -68.842 tors. eta vs tors. theta energy: -146.669 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1599.385952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.385952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.385952 (E_RNA) where: Base-Base interactions energy: -948.754 where: short stacking energy: -435.212 Base-Backbone interact. energy: -0.848 local terms energy: -469.783177 where: bonds (distance) C4'-P energy: -92.080 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -96.547 flat angles P-C4'-P energy: -71.458 tors. eta vs tors. theta energy: -134.637 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1576.203813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.203813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.603813 (E_RNA) where: Base-Base interactions energy: -922.271 where: short stacking energy: -423.064 Base-Backbone interact. energy: -1.585 local terms energy: -459.747159 where: bonds (distance) C4'-P energy: -82.227 bonds (distance) P-C4' energy: -73.168 flat angles C4'-P-C4' energy: -100.401 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -141.762 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1459.425319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.425319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.425319 (E_RNA) where: Base-Base interactions energy: -870.133 where: short stacking energy: -415.563 Base-Backbone interact. energy: -1.151 local terms energy: -390.141523 where: bonds (distance) C4'-P energy: -66.946 bonds (distance) P-C4' energy: -79.778 flat angles C4'-P-C4' energy: -87.600 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -112.688 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1399.489564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.489564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.889564 (E_RNA) where: Base-Base interactions energy: -799.531 where: short stacking energy: -359.553 Base-Backbone interact. energy: -1.959 local terms energy: -405.399906 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -82.692 flat angles C4'-P-C4' energy: -90.658 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -107.747 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1356.011568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.011568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.611568 (E_RNA) where: Base-Base interactions energy: -781.471 where: short stacking energy: -355.318 Base-Backbone interact. energy: -2.899 local terms energy: -386.241562 where: bonds (distance) C4'-P energy: -70.427 bonds (distance) P-C4' energy: -79.905 flat angles C4'-P-C4' energy: -87.310 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -103.749 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1164.195382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.195382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.795382 (E_RNA) where: Base-Base interactions energy: -655.958 where: short stacking energy: -294.754 Base-Backbone interact. energy: -1.445 local terms energy: -348.391975 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -59.172 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1024.390718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.390718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.990718 (E_RNA) where: Base-Base interactions energy: -537.177 where: short stacking energy: -243.233 Base-Backbone interact. energy: 0.889 local terms energy: -329.703075 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -75.086 flat angles C4'-P-C4' energy: -85.133 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -972.560238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.560238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.360238 (E_RNA) where: Base-Base interactions energy: -515.264 where: short stacking energy: -243.497 Base-Backbone interact. energy: 1.536 local terms energy: -298.632374 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -74.288 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1625.788235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.788235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.988235 (E_RNA) where: Base-Base interactions energy: -953.452 where: short stacking energy: -438.147 Base-Backbone interact. energy: -0.810 local terms energy: -471.727051 where: bonds (distance) C4'-P energy: -92.508 bonds (distance) P-C4' energy: -82.860 flat angles C4'-P-C4' energy: -95.371 flat angles P-C4'-P energy: -63.116 tors. eta vs tors. theta energy: -137.871 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1663.572583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.572583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.172583 (E_RNA) where: Base-Base interactions energy: -989.187 where: short stacking energy: -455.831 Base-Backbone interact. energy: -3.746 local terms energy: -476.238914 where: bonds (distance) C4'-P energy: -88.765 bonds (distance) P-C4' energy: -83.036 flat angles C4'-P-C4' energy: -91.462 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -146.386 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1596.676223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.676223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.476223 (E_RNA) where: Base-Base interactions energy: -989.628 where: short stacking energy: -442.433 Base-Backbone interact. energy: -0.332 local terms energy: -437.516185 where: bonds (distance) C4'-P energy: -86.788 bonds (distance) P-C4' energy: -80.159 flat angles C4'-P-C4' energy: -95.783 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -133.874 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1566.306391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.306391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.106391 (E_RNA) where: Base-Base interactions energy: -921.323 where: short stacking energy: -420.178 Base-Backbone interact. energy: 0.879 local terms energy: -449.662253 where: bonds (distance) C4'-P energy: -75.423 bonds (distance) P-C4' energy: -86.006 flat angles C4'-P-C4' energy: -89.211 flat angles P-C4'-P energy: -63.661 tors. eta vs tors. theta energy: -135.361 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1440.592599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.592599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.792599 (E_RNA) where: Base-Base interactions energy: -845.881 where: short stacking energy: -379.205 Base-Backbone interact. energy: 1.409 local terms energy: -396.320933 where: bonds (distance) C4'-P energy: -74.027 bonds (distance) P-C4' energy: -86.034 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -106.822 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1414.345042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.345042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.745042 (E_RNA) where: Base-Base interactions energy: -812.016 where: short stacking energy: -390.396 Base-Backbone interact. energy: 3.379 local terms energy: -413.108080 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -79.531 flat angles C4'-P-C4' energy: -95.735 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -110.492 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1347.449460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.449460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.049460 (E_RNA) where: Base-Base interactions energy: -789.096 where: short stacking energy: -366.773 Base-Backbone interact. energy: -0.296 local terms energy: -363.656943 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -84.393 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -103.063 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1229.972153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.972153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.972153 (E_RNA) where: Base-Base interactions energy: -716.392 where: short stacking energy: -296.879 Base-Backbone interact. energy: -0.572 local terms energy: -351.008362 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -58.627 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1018.718198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.718198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.318198 (E_RNA) where: Base-Base interactions energy: -538.459 where: short stacking energy: -266.242 Base-Backbone interact. energy: -0.765 local terms energy: -321.094164 where: bonds (distance) C4'-P energy: -83.588 bonds (distance) P-C4' energy: -71.843 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -989.262551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.262551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.462551 (E_RNA) where: Base-Base interactions energy: -510.647 where: short stacking energy: -244.295 Base-Backbone interact. energy: -0.576 local terms energy: -323.239435 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -78.870 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1697.727577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.727577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.727577 (E_RNA) where: Base-Base interactions energy: -1003.282 where: short stacking energy: -468.233 Base-Backbone interact. energy: 0.149 local terms energy: -496.594239 where: bonds (distance) C4'-P energy: -85.423 bonds (distance) P-C4' energy: -89.540 flat angles C4'-P-C4' energy: -99.873 flat angles P-C4'-P energy: -67.488 tors. eta vs tors. theta energy: -154.270 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1587.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.863454 (E_RNA) where: Base-Base interactions energy: -935.440 where: short stacking energy: -440.809 Base-Backbone interact. energy: -0.696 local terms energy: -454.727481 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -83.730 flat angles C4'-P-C4' energy: -103.183 flat angles P-C4'-P energy: -62.059 tors. eta vs tors. theta energy: -133.429 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1610.235733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.235733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.435733 (E_RNA) where: Base-Base interactions energy: -969.148 where: short stacking energy: -437.299 Base-Backbone interact. energy: -2.005 local terms energy: -466.282774 where: bonds (distance) C4'-P energy: -91.428 bonds (distance) P-C4' energy: -86.148 flat angles C4'-P-C4' energy: -90.398 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -139.852 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1550.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.286288 (E_RNA) where: Base-Base interactions energy: -896.242 where: short stacking energy: -407.517 Base-Backbone interact. energy: -0.662 local terms energy: -455.382733 where: bonds (distance) C4'-P energy: -74.785 bonds (distance) P-C4' energy: -92.379 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -133.539 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1491.729232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.729232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.729232 (E_RNA) where: Base-Base interactions energy: -873.367 where: short stacking energy: -376.106 Base-Backbone interact. energy: -2.521 local terms energy: -417.840930 where: bonds (distance) C4'-P energy: -81.131 bonds (distance) P-C4' energy: -79.523 flat angles C4'-P-C4' energy: -90.854 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -114.220 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1393.874177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.874177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.074177 (E_RNA) where: Base-Base interactions energy: -812.039 where: short stacking energy: -387.662 Base-Backbone interact. energy: -0.682 local terms energy: -381.353412 where: bonds (distance) C4'-P energy: -76.885 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -67.936 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -116.689 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1362.000461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.000461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.400461 (E_RNA) where: Base-Base interactions energy: -804.113 where: short stacking energy: -341.283 Base-Backbone interact. energy: -1.912 local terms energy: -363.375278 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -74.938 flat angles C4'-P-C4' energy: -78.619 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -97.419 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1158.316005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.316005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.516005 (E_RNA) where: Base-Base interactions energy: -667.046 where: short stacking energy: -292.666 Base-Backbone interact. energy: -1.789 local terms energy: -325.681100 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -76.222 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1021.628334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.628334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.628334 (E_RNA) where: Base-Base interactions energy: -548.768 where: short stacking energy: -262.122 Base-Backbone interact. energy: -0.891 local terms energy: -309.968907 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -66.177 tors. eta vs tors. theta energy: -64.551 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -980.952123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.952123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.552123 (E_RNA) where: Base-Base interactions energy: -518.562 where: short stacking energy: -227.853 Base-Backbone interact. energy: 2.618 local terms energy: -306.608078 where: bonds (distance) C4'-P energy: -79.918 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1698.596199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.596199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.196199 (E_RNA) where: Base-Base interactions energy: -1010.632 where: short stacking energy: -487.635 Base-Backbone interact. energy: -1.030 local terms energy: -492.533354 where: bonds (distance) C4'-P energy: -76.585 bonds (distance) P-C4' energy: -90.085 flat angles C4'-P-C4' energy: -98.212 flat angles P-C4'-P energy: -72.549 tors. eta vs tors. theta energy: -155.103 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1594.150360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.150360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.950360 (E_RNA) where: Base-Base interactions energy: -932.213 where: short stacking energy: -427.997 Base-Backbone interact. energy: 0.174 local terms energy: -465.910917 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -87.549 flat angles C4'-P-C4' energy: -87.263 flat angles P-C4'-P energy: -76.811 tors. eta vs tors. theta energy: -134.794 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1607.181989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.181989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.381989 (E_RNA) where: Base-Base interactions energy: -977.394 where: short stacking energy: -447.325 Base-Backbone interact. energy: -0.877 local terms energy: -456.111058 where: bonds (distance) C4'-P energy: -89.207 bonds (distance) P-C4' energy: -83.958 flat angles C4'-P-C4' energy: -84.742 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -141.786 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1553.468066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.468066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.068066 (E_RNA) where: Base-Base interactions energy: -926.013 where: short stacking energy: -420.094 Base-Backbone interact. energy: -1.692 local terms energy: -431.362592 where: bonds (distance) C4'-P energy: -75.619 bonds (distance) P-C4' energy: -75.436 flat angles C4'-P-C4' energy: -90.859 flat angles P-C4'-P energy: -65.773 tors. eta vs tors. theta energy: -123.675 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1486.842392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.842392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.042392 (E_RNA) where: Base-Base interactions energy: -876.413 where: short stacking energy: -396.620 Base-Backbone interact. energy: -1.238 local terms energy: -418.391716 where: bonds (distance) C4'-P energy: -71.890 bonds (distance) P-C4' energy: -78.224 flat angles C4'-P-C4' energy: -93.538 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -109.833 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1386.309888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.309888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.509888 (E_RNA) where: Base-Base interactions energy: -796.011 where: short stacking energy: -353.744 Base-Backbone interact. energy: -1.123 local terms energy: -398.375967 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -80.119 flat angles C4'-P-C4' energy: -94.441 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1369.042818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.042818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.242818 (E_RNA) where: Base-Base interactions energy: -786.601 where: short stacking energy: -377.947 Base-Backbone interact. energy: 1.405 local terms energy: -393.047170 where: bonds (distance) C4'-P energy: -74.269 bonds (distance) P-C4' energy: -69.399 flat angles C4'-P-C4' energy: -83.174 flat angles P-C4'-P energy: -54.355 tors. eta vs tors. theta energy: -111.849 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1184.150111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.150111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.950111 (E_RNA) where: Base-Base interactions energy: -692.007 where: short stacking energy: -311.352 Base-Backbone interact. energy: -0.678 local terms energy: -331.265286 where: bonds (distance) C4'-P energy: -75.102 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1015.968165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.968165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.968165 (E_RNA) where: Base-Base interactions energy: -555.133 where: short stacking energy: -257.487 Base-Backbone interact. energy: 4.754 local terms energy: -303.589326 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -72.679 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -964.106294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.106294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.906294 (E_RNA) where: Base-Base interactions energy: -492.051 where: short stacking energy: -231.127 Base-Backbone interact. energy: 0.923 local terms energy: -321.778491 where: bonds (distance) C4'-P energy: -64.002 bonds (distance) P-C4' energy: -77.116 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1728.903558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.903558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.703558 (E_RNA) where: Base-Base interactions energy: -1019.799 where: short stacking energy: -484.611 Base-Backbone interact. energy: -0.144 local terms energy: -512.760558 where: bonds (distance) C4'-P energy: -80.345 bonds (distance) P-C4' energy: -86.952 flat angles C4'-P-C4' energy: -107.991 flat angles P-C4'-P energy: -77.977 tors. eta vs tors. theta energy: -159.496 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1638.584886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.584886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.584886 (E_RNA) where: Base-Base interactions energy: -961.778 where: short stacking energy: -460.931 Base-Backbone interact. energy: -2.135 local terms energy: -476.672041 where: bonds (distance) C4'-P energy: -78.106 bonds (distance) P-C4' energy: -84.682 flat angles C4'-P-C4' energy: -97.078 flat angles P-C4'-P energy: -80.971 tors. eta vs tors. theta energy: -135.835 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1616.599748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.599748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.599748 (E_RNA) where: Base-Base interactions energy: -980.207 where: short stacking energy: -453.682 Base-Backbone interact. energy: -0.127 local terms energy: -456.266517 where: bonds (distance) C4'-P energy: -79.574 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -99.766 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -139.636 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1570.891680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.891680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.291680 (E_RNA) where: Base-Base interactions energy: -914.651 where: short stacking energy: -413.537 Base-Backbone interact. energy: -0.994 local terms energy: -453.646496 where: bonds (distance) C4'-P energy: -83.474 bonds (distance) P-C4' energy: -87.429 flat angles C4'-P-C4' energy: -86.202 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -132.924 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1496.864704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.864704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.064704 (E_RNA) where: Base-Base interactions energy: -879.713 where: short stacking energy: -412.953 Base-Backbone interact. energy: -1.906 local terms energy: -424.446366 where: bonds (distance) C4'-P energy: -73.010 bonds (distance) P-C4' energy: -83.390 flat angles C4'-P-C4' energy: -90.064 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -122.685 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1387.203022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.203022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.003022 (E_RNA) where: Base-Base interactions energy: -800.569 where: short stacking energy: -351.162 Base-Backbone interact. energy: -1.004 local terms energy: -389.430169 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -85.840 flat angles P-C4'-P energy: -61.397 tors. eta vs tors. theta energy: -110.954 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1364.342685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.342685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.142685 (E_RNA) where: Base-Base interactions energy: -777.842 where: short stacking energy: -372.991 Base-Backbone interact. energy: -1.892 local terms energy: -397.409108 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -79.688 flat angles P-C4'-P energy: -59.464 tors. eta vs tors. theta energy: -118.000 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1196.329526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.329526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.329526 (E_RNA) where: Base-Base interactions energy: -693.769 where: short stacking energy: -317.007 Base-Backbone interact. energy: -0.412 local terms energy: -349.148353 where: bonds (distance) C4'-P energy: -64.964 bonds (distance) P-C4' energy: -80.261 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: -153.000 (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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1106.304160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.304160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.704160 (E_RNA) where: Base-Base interactions energy: -613.288 where: short stacking energy: -284.281 Base-Backbone interact. energy: 2.707 local terms energy: -339.123220 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -996.051570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.051570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.451570 (E_RNA) where: Base-Base interactions energy: -523.253 where: short stacking energy: -252.772 Base-Backbone interact. energy: 0.860 local terms energy: -317.058045 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -74.030 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1719.671984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.671984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.271984 (E_RNA) where: Base-Base interactions energy: -1018.518 where: short stacking energy: -479.845 Base-Backbone interact. energy: 1.576 local terms energy: -508.329707 where: bonds (distance) C4'-P energy: -90.990 bonds (distance) P-C4' energy: -79.333 flat angles C4'-P-C4' energy: -105.775 flat angles P-C4'-P energy: -78.936 tors. eta vs tors. theta energy: -153.296 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1634.578569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.578569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.178569 (E_RNA) where: Base-Base interactions energy: -989.511 where: short stacking energy: -449.577 Base-Backbone interact. energy: 1.358 local terms energy: -470.025359 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -82.110 flat angles C4'-P-C4' energy: -102.080 flat angles P-C4'-P energy: -71.230 tors. eta vs tors. theta energy: -129.950 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1567.842364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.842364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.242364 (E_RNA) where: Base-Base interactions energy: -920.195 where: short stacking energy: -415.012 Base-Backbone interact. energy: -0.745 local terms energy: -445.301929 where: bonds (distance) C4'-P energy: -88.225 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -90.844 flat angles P-C4'-P energy: -64.859 tors. eta vs tors. theta energy: -133.181 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1559.705674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.705674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.705674 (E_RNA) where: Base-Base interactions energy: -933.033 where: short stacking energy: -436.901 Base-Backbone interact. energy: -0.527 local terms energy: -428.145182 where: bonds (distance) C4'-P energy: -72.051 bonds (distance) P-C4' energy: -87.493 flat angles C4'-P-C4' energy: -88.228 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -130.698 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1477.551588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.551588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.951588 (E_RNA) where: Base-Base interactions energy: -896.489 where: short stacking energy: -394.579 Base-Backbone interact. energy: -0.750 local terms energy: -378.713063 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -113.876 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1389.192738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.192738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.392738 (E_RNA) where: Base-Base interactions energy: -793.095 where: short stacking energy: -360.564 Base-Backbone interact. energy: -1.415 local terms energy: -394.883385 where: bonds (distance) C4'-P energy: -72.742 bonds (distance) P-C4' energy: -77.584 flat angles C4'-P-C4' energy: -75.175 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -108.469 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1354.352535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.352535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.752535 (E_RNA) where: Base-Base interactions energy: -765.967 where: short stacking energy: -345.979 Base-Backbone interact. energy: -0.876 local terms energy: -385.909802 where: bonds (distance) C4'-P energy: -74.256 bonds (distance) P-C4' energy: -83.022 flat angles C4'-P-C4' energy: -80.586 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1108.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.625983 (E_RNA) where: Base-Base interactions energy: -607.707 where: short stacking energy: -280.046 Base-Backbone interact. energy: -1.313 local terms energy: -335.606325 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1068.579812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.579812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.379812 (E_RNA) where: Base-Base interactions energy: -572.216 where: short stacking energy: -273.182 Base-Backbone interact. energy: -1.489 local terms energy: -334.675620 where: bonds (distance) C4'-P energy: -69.907 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -87.568 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -942.213352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.613352 (E_RNA) where: Base-Base interactions energy: -496.065 where: short stacking energy: -228.144 Base-Backbone interact. energy: 1.317 local terms energy: -290.865132 where: bonds (distance) C4'-P energy: -78.537 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1729.608047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.608047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.408047 (E_RNA) where: Base-Base interactions energy: -1047.033 where: short stacking energy: -496.945 Base-Backbone interact. energy: 0.622 local terms energy: -486.996852 where: bonds (distance) C4'-P energy: -82.225 bonds (distance) P-C4' energy: -84.280 flat angles C4'-P-C4' energy: -99.382 flat angles P-C4'-P energy: -66.249 tors. eta vs tors. theta energy: -154.861 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1657.418500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.418500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.618500 (E_RNA) where: Base-Base interactions energy: -1017.951 where: short stacking energy: -470.686 Base-Backbone interact. energy: -1.610 local terms energy: -465.057655 where: bonds (distance) C4'-P energy: -85.325 bonds (distance) P-C4' energy: -74.973 flat angles C4'-P-C4' energy: -99.945 flat angles P-C4'-P energy: -61.959 tors. eta vs tors. theta energy: -142.856 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1565.509352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.509352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.709352 (E_RNA) where: Base-Base interactions energy: -894.902 where: short stacking energy: -408.457 Base-Backbone interact. energy: -0.938 local terms energy: -469.869996 where: bonds (distance) C4'-P energy: -75.652 bonds (distance) P-C4' energy: -91.934 flat angles C4'-P-C4' energy: -96.571 flat angles P-C4'-P energy: -66.077 tors. eta vs tors. theta energy: -139.635 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1537.992227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.992227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.592227 (E_RNA) where: Base-Base interactions energy: -920.674 where: short stacking energy: -392.370 Base-Backbone interact. energy: -1.390 local terms energy: -421.528185 where: bonds (distance) C4'-P energy: -73.338 bonds (distance) P-C4' energy: -82.353 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -68.312 tors. eta vs tors. theta energy: -119.395 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1490.286742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.286742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.486742 (E_RNA) where: Base-Base interactions energy: -868.720 where: short stacking energy: -402.706 Base-Backbone interact. energy: 0.306 local terms energy: -422.072746 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -78.659 flat angles C4'-P-C4' energy: -88.914 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -122.792 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1422.403444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.403444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.203444 (E_RNA) where: Base-Base interactions energy: -811.004 where: short stacking energy: -377.862 Base-Backbone interact. energy: 0.454 local terms energy: -415.653951 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -83.564 flat angles C4'-P-C4' energy: -89.554 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -112.383 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1348.241988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.241988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.841988 (E_RNA) where: Base-Base interactions energy: -785.698 where: short stacking energy: -361.326 Base-Backbone interact. energy: -1.751 local terms energy: -366.393431 where: bonds (distance) C4'-P energy: -71.802 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -75.524 flat angles P-C4'-P energy: -55.840 tors. eta vs tors. theta energy: -102.057 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1144.232092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.232092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.032092 (E_RNA) where: Base-Base interactions energy: -649.786 where: short stacking energy: -293.205 Base-Backbone interact. energy: -0.482 local terms energy: -333.763708 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -82.943 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1059.211065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.211065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.611065 (E_RNA) where: Base-Base interactions energy: -557.710 where: short stacking energy: -268.567 Base-Backbone interact. energy: -0.601 local terms energy: -335.300545 where: bonds (distance) C4'-P energy: -75.359 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -936.034120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.034120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.634120 (E_RNA) where: Base-Base interactions energy: -486.684 where: short stacking energy: -232.866 Base-Backbone interact. energy: -1.020 local terms energy: -289.930278 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -70.993 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1728.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.716692 (E_RNA) where: Base-Base interactions energy: -1031.179 where: short stacking energy: -491.886 Base-Backbone interact. energy: -0.394 local terms energy: -495.143394 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -89.916 flat angles C4'-P-C4' energy: -99.526 flat angles P-C4'-P energy: -70.735 tors. eta vs tors. theta energy: -160.315 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1636.960391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.960391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.560391 (E_RNA) where: Base-Base interactions energy: -996.674 where: short stacking energy: -443.466 Base-Backbone interact. energy: -1.975 local terms energy: -461.911476 where: bonds (distance) C4'-P energy: -78.652 bonds (distance) P-C4' energy: -79.777 flat angles C4'-P-C4' energy: -99.259 flat angles P-C4'-P energy: -63.619 tors. eta vs tors. theta energy: -140.604 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1597.645102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.645102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.845102 (E_RNA) where: Base-Base interactions energy: -945.274 where: short stacking energy: -450.380 Base-Backbone interact. energy: 0.200 local terms energy: -452.771908 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -82.810 flat angles C4'-P-C4' energy: -89.566 flat angles P-C4'-P energy: -72.264 tors. eta vs tors. theta energy: -140.304 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1520.488222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.488222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.888222 (E_RNA) where: Base-Base interactions energy: -909.007 where: short stacking energy: -418.228 Base-Backbone interact. energy: -1.591 local terms energy: -417.290706 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -71.516 flat angles C4'-P-C4' energy: -96.565 flat angles P-C4'-P energy: -59.106 tors. eta vs tors. theta energy: -120.474 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1471.445071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.445071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.245071 (E_RNA) where: Base-Base interactions energy: -853.507 where: short stacking energy: -387.785 Base-Backbone interact. energy: 2.771 local terms energy: -433.508473 where: bonds (distance) C4'-P energy: -82.358 bonds (distance) P-C4' energy: -82.830 flat angles C4'-P-C4' energy: -93.162 flat angles P-C4'-P energy: -53.705 tors. eta vs tors. theta energy: -121.454 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1435.753204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.753204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.953204 (E_RNA) where: Base-Base interactions energy: -821.153 where: short stacking energy: -352.882 Base-Backbone interact. energy: 0.885 local terms energy: -415.685680 where: bonds (distance) C4'-P energy: -74.413 bonds (distance) P-C4' energy: -83.495 flat angles C4'-P-C4' energy: -93.264 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -107.927 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1362.719270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.719270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.319270 (E_RNA) where: Base-Base interactions energy: -781.658 where: short stacking energy: -355.384 Base-Backbone interact. energy: -0.673 local terms energy: -385.988249 where: bonds (distance) C4'-P energy: -72.248 bonds (distance) P-C4' energy: -71.695 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -104.257 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1104.206235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.206235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.206235 (E_RNA) where: Base-Base interactions energy: -618.227 where: short stacking energy: -281.883 Base-Backbone interact. energy: -1.335 local terms energy: -331.644631 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -84.062 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -75.946 Dist. restrs. and SS energy: -153.000 (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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1049.403677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.403677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.203677 (E_RNA) where: Base-Base interactions energy: -563.752 where: short stacking energy: -268.879 Base-Backbone interact. energy: 3.613 local terms energy: -329.064654 where: bonds (distance) C4'-P energy: -81.131 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -81.451 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -942.235267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.235267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.235267 (E_RNA) where: Base-Base interactions energy: -508.740 where: short stacking energy: -239.151 Base-Backbone interact. energy: 0.886 local terms energy: -281.380806 where: bonds (distance) C4'-P energy: -82.170 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1697.865158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.865158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.265158 (E_RNA) where: Base-Base interactions energy: -998.001 where: short stacking energy: -480.743 Base-Backbone interact. energy: -1.482 local terms energy: -496.781770 where: bonds (distance) C4'-P energy: -87.991 bonds (distance) P-C4' energy: -86.072 flat angles C4'-P-C4' energy: -99.726 flat angles P-C4'-P energy: -69.734 tors. eta vs tors. theta energy: -153.259 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1629.826903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.826903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.026903 (E_RNA) where: Base-Base interactions energy: -977.791 where: short stacking energy: -454.725 Base-Backbone interact. energy: -2.000 local terms energy: -468.234979 where: bonds (distance) C4'-P energy: -83.702 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -92.693 flat angles P-C4'-P energy: -76.430 tors. eta vs tors. theta energy: -141.202 Dist. restrs. and SS energy: -181.800 (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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1586.566947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.566947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.366947 (E_RNA) where: Base-Base interactions energy: -931.222 where: short stacking energy: -441.845 Base-Backbone interact. energy: -0.294 local terms energy: -458.850801 where: bonds (distance) C4'-P energy: -75.594 bonds (distance) P-C4' energy: -85.507 flat angles C4'-P-C4' energy: -97.957 flat angles P-C4'-P energy: -63.384 tors. eta vs tors. theta energy: -136.409 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1526.548407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.548407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.748407 (E_RNA) where: Base-Base interactions energy: -884.950 where: short stacking energy: -403.361 Base-Backbone interact. energy: -0.620 local terms energy: -441.179095 where: bonds (distance) C4'-P energy: -73.391 bonds (distance) P-C4' energy: -79.847 flat angles C4'-P-C4' energy: -96.774 flat angles P-C4'-P energy: -68.064 tors. eta vs tors. theta energy: -123.102 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1466.680140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.680140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.080140 (E_RNA) where: Base-Base interactions energy: -860.733 where: short stacking energy: -407.393 Base-Backbone interact. energy: 1.901 local terms energy: -415.248218 where: bonds (distance) C4'-P energy: -82.256 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -125.592 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1430.364341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.564341 (E_RNA) where: Base-Base interactions energy: -839.727 where: short stacking energy: -405.934 Base-Backbone interact. energy: -0.463 local terms energy: -399.374393 where: bonds (distance) C4'-P energy: -84.251 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -115.648 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1311.517760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.517760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.117760 (E_RNA) where: Base-Base interactions energy: -759.675 where: short stacking energy: -347.964 Base-Backbone interact. energy: 2.581 local terms energy: -369.024355 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -84.739 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -83.443 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1101.139924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.139924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.939924 (E_RNA) where: Base-Base interactions energy: -592.813 where: short stacking energy: -275.023 Base-Backbone interact. energy: -2.537 local terms energy: -354.589887 where: bonds (distance) C4'-P energy: -80.705 bonds (distance) P-C4' energy: -78.077 flat angles C4'-P-C4' energy: -77.457 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -999.860981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.860981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.460981 (E_RNA) where: Base-Base interactions energy: -519.974 where: short stacking energy: -242.296 Base-Backbone interact. energy: -1.769 local terms energy: -319.718241 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -74.363 flat angles P-C4'-P energy: -57.501 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -932.169454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.169454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.569454 (E_RNA) where: Base-Base interactions energy: -504.733 where: short stacking energy: -222.708 Base-Backbone interact. energy: -1.617 local terms energy: -269.220235 where: bonds (distance) C4'-P energy: -64.997 bonds (distance) P-C4' energy: -73.380 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1700.038748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.038748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.438748 (E_RNA) where: Base-Base interactions energy: -1019.381 where: short stacking energy: -471.501 Base-Backbone interact. energy: -0.580 local terms energy: -487.478331 where: bonds (distance) C4'-P energy: -90.714 bonds (distance) P-C4' energy: -84.388 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -67.102 tors. eta vs tors. theta energy: -150.013 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1632.898952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.898952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.698952 (E_RNA) where: Base-Base interactions energy: -969.985 where: short stacking energy: -430.333 Base-Backbone interact. energy: -0.866 local terms energy: -483.848623 where: bonds (distance) C4'-P energy: -93.159 bonds (distance) P-C4' energy: -88.122 flat angles C4'-P-C4' energy: -98.092 flat angles P-C4'-P energy: -67.260 tors. eta vs tors. theta energy: -137.215 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1578.920265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.120265 (E_RNA) where: Base-Base interactions energy: -937.084 where: short stacking energy: -418.809 Base-Backbone interact. energy: -0.927 local terms energy: -441.109089 where: bonds (distance) C4'-P energy: -82.288 bonds (distance) P-C4' energy: -89.077 flat angles C4'-P-C4' energy: -90.350 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -123.694 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1546.208812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.208812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.208812 (E_RNA) where: Base-Base interactions energy: -923.880 where: short stacking energy: -427.818 Base-Backbone interact. energy: -1.201 local terms energy: -423.127573 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -127.801 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1487.968815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.968815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.368815 (E_RNA) where: Base-Base interactions energy: -863.623 where: short stacking energy: -418.150 Base-Backbone interact. energy: -2.212 local terms energy: -429.533681 where: bonds (distance) C4'-P energy: -71.407 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -95.694 flat angles P-C4'-P energy: -67.571 tors. eta vs tors. theta energy: -128.552 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1446.292981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.292981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.092981 (E_RNA) where: Base-Base interactions energy: -850.913 where: short stacking energy: -396.300 Base-Backbone interact. energy: -1.707 local terms energy: -397.473446 where: bonds (distance) C4'-P energy: -80.507 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -78.611 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -117.289 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1294.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.214752 (E_RNA) where: Base-Base interactions energy: -739.839 where: short stacking energy: -336.735 Base-Backbone interact. energy: -1.319 local terms energy: -357.056473 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -82.173 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -85.391 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1098.927890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.927890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.727890 (E_RNA) where: Base-Base interactions energy: -596.287 where: short stacking energy: -260.888 Base-Backbone interact. energy: 2.489 local terms energy: -353.930028 where: bonds (distance) C4'-P energy: -79.207 bonds (distance) P-C4' energy: -72.936 flat angles C4'-P-C4' energy: -90.898 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1047.591358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.591358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.991358 (E_RNA) where: Base-Base interactions energy: -561.336 where: short stacking energy: -275.751 Base-Backbone interact. energy: 0.388 local terms energy: -330.042824 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -76.958 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -939.441189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.441189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.041189 (E_RNA) where: Base-Base interactions energy: -509.428 where: short stacking energy: -241.851 Base-Backbone interact. energy: -1.578 local terms energy: -279.034514 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1659.968438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.968438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.168438 (E_RNA) where: Base-Base interactions energy: -1021.886 where: short stacking energy: -458.739 Base-Backbone interact. energy: -0.764 local terms energy: -455.518562 where: bonds (distance) C4'-P energy: -75.824 bonds (distance) P-C4' energy: -77.128 flat angles C4'-P-C4' energy: -100.986 flat angles P-C4'-P energy: -63.451 tors. eta vs tors. theta energy: -138.129 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1674.528639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.528639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.328639 (E_RNA) where: Base-Base interactions energy: -997.679 where: short stacking energy: -480.003 Base-Backbone interact. energy: 0.541 local terms energy: -481.191258 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -88.561 flat angles C4'-P-C4' energy: -93.854 flat angles P-C4'-P energy: -71.319 tors. eta vs tors. theta energy: -151.631 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1555.125833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.125833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.525833 (E_RNA) where: Base-Base interactions energy: -902.004 where: short stacking energy: -407.206 Base-Backbone interact. energy: -1.299 local terms energy: -450.222968 where: bonds (distance) C4'-P energy: -79.273 bonds (distance) P-C4' energy: -82.262 flat angles C4'-P-C4' energy: -97.264 flat angles P-C4'-P energy: -64.466 tors. eta vs tors. theta energy: -126.957 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1507.511104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.511104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.511104 (E_RNA) where: Base-Base interactions energy: -873.819 where: short stacking energy: -401.781 Base-Backbone interact. energy: -0.936 local terms energy: -434.755952 where: bonds (distance) C4'-P energy: -81.352 bonds (distance) P-C4' energy: -81.103 flat angles C4'-P-C4' energy: -95.693 flat angles P-C4'-P energy: -63.693 tors. eta vs tors. theta energy: -112.915 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1482.491285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.491285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.491285 (E_RNA) where: Base-Base interactions energy: -859.549 where: short stacking energy: -407.288 Base-Backbone interact. energy: -1.891 local terms energy: -423.051377 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -79.247 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -126.981 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1424.101313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.101313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.501313 (E_RNA) where: Base-Base interactions energy: -855.651 where: short stacking energy: -408.293 Base-Backbone interact. energy: -1.413 local terms energy: -374.436803 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -89.855 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -117.529 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1348.434522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.434522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.634522 (E_RNA) where: Base-Base interactions energy: -746.384 where: short stacking energy: -376.144 Base-Backbone interact. energy: -0.931 local terms energy: -410.319133 where: bonds (distance) C4'-P energy: -85.797 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -89.222 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -100.513 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1141.643785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.643785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.643785 (E_RNA) where: Base-Base interactions energy: -650.766 where: short stacking energy: -278.909 Base-Backbone interact. energy: -0.245 local terms energy: -337.632915 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -85.890 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -991.447914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.447914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.847914 (E_RNA) where: Base-Base interactions energy: -514.209 where: short stacking energy: -272.938 Base-Backbone interact. energy: -0.960 local terms energy: -319.679115 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -972.252633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.252633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.252633 (E_RNA) where: Base-Base interactions energy: -510.971 where: short stacking energy: -229.759 Base-Backbone interact. energy: 7.876 local terms energy: -307.157535 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -70.218 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1642.709112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.709112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.109112 (E_RNA) where: Base-Base interactions energy: -991.340 where: short stacking energy: -445.735 Base-Backbone interact. energy: -1.297 local terms energy: -475.472112 where: bonds (distance) C4'-P energy: -77.297 bonds (distance) P-C4' energy: -97.894 flat angles C4'-P-C4' energy: -92.999 flat angles P-C4'-P energy: -72.731 tors. eta vs tors. theta energy: -134.551 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1664.507212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.507212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.107212 (E_RNA) where: Base-Base interactions energy: -980.990 where: short stacking energy: -478.580 Base-Backbone interact. energy: -0.078 local terms energy: -489.038981 where: bonds (distance) C4'-P energy: -88.853 bonds (distance) P-C4' energy: -70.589 flat angles C4'-P-C4' energy: -98.400 flat angles P-C4'-P energy: -74.249 tors. eta vs tors. theta energy: -156.948 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1600.873318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.873318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.073318 (E_RNA) where: Base-Base interactions energy: -935.171 where: short stacking energy: -432.142 Base-Backbone interact. energy: -2.201 local terms energy: -463.700822 where: bonds (distance) C4'-P energy: -81.816 bonds (distance) P-C4' energy: -87.415 flat angles C4'-P-C4' energy: -94.620 flat angles P-C4'-P energy: -63.042 tors. eta vs tors. theta energy: -136.807 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1570.677646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.677646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.877646 (E_RNA) where: Base-Base interactions energy: -909.193 where: short stacking energy: -418.536 Base-Backbone interact. energy: -0.912 local terms energy: -460.773138 where: bonds (distance) C4'-P energy: -86.208 bonds (distance) P-C4' energy: -95.667 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -135.461 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1502.833001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.833001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.233001 (E_RNA) where: Base-Base interactions energy: -876.801 where: short stacking energy: -416.558 Base-Backbone interact. energy: -1.443 local terms energy: -431.988918 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -95.416 flat angles P-C4'-P energy: -62.520 tors. eta vs tors. theta energy: -122.113 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1410.476645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.476645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.676645 (E_RNA) where: Base-Base interactions energy: -800.624 where: short stacking energy: -380.941 Base-Backbone interact. energy: -0.623 local terms energy: -418.429053 where: bonds (distance) C4'-P energy: -72.355 bonds (distance) P-C4' energy: -75.445 flat angles C4'-P-C4' energy: -93.380 flat angles P-C4'-P energy: -61.508 tors. eta vs tors. theta energy: -115.741 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1338.996839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.996839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.196839 (E_RNA) where: Base-Base interactions energy: -762.507 where: short stacking energy: -344.690 Base-Backbone interact. energy: -1.067 local terms energy: -384.622581 where: bonds (distance) C4'-P energy: -79.880 bonds (distance) P-C4' energy: -78.080 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -55.207 tors. eta vs tors. theta energy: -96.799 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1142.814691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.814691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.414691 (E_RNA) where: Base-Base interactions energy: -647.961 where: short stacking energy: -294.735 Base-Backbone interact. energy: -2.218 local terms energy: -334.236050 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -76.478 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -974.798976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.798976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.198976 (E_RNA) where: Base-Base interactions energy: -508.520 where: short stacking energy: -237.965 Base-Backbone interact. energy: -1.511 local terms energy: -308.167871 where: bonds (distance) C4'-P energy: -76.530 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -80.336 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -983.343335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.343335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.743335 (E_RNA) where: Base-Base interactions energy: -518.437 where: short stacking energy: -240.873 Base-Backbone interact. energy: -2.479 local terms energy: -305.827870 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -81.047 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1708.567792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.567792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.767792 (E_RNA) where: Base-Base interactions energy: -1008.949 where: short stacking energy: -481.368 Base-Backbone interact. energy: -1.488 local terms energy: -498.330604 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -91.046 flat angles C4'-P-C4' energy: -96.829 flat angles P-C4'-P energy: -77.553 tors. eta vs tors. theta energy: -153.836 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1636.235419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.235419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.235419 (E_RNA) where: Base-Base interactions energy: -987.661 where: short stacking energy: -445.817 Base-Backbone interact. energy: 1.066 local terms energy: -469.640307 where: bonds (distance) C4'-P energy: -75.333 bonds (distance) P-C4' energy: -94.396 flat angles C4'-P-C4' energy: -91.042 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -137.670 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1554.777159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.777159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.177159 (E_RNA) where: Base-Base interactions energy: -902.815 where: short stacking energy: -415.950 Base-Backbone interact. energy: -0.717 local terms energy: -458.644343 where: bonds (distance) C4'-P energy: -77.245 bonds (distance) P-C4' energy: -80.022 flat angles C4'-P-C4' energy: -98.302 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -139.236 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1542.266356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.266356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.866356 (E_RNA) where: Base-Base interactions energy: -907.077 where: short stacking energy: -418.113 Base-Backbone interact. energy: 0.393 local terms energy: -441.182423 where: bonds (distance) C4'-P energy: -80.152 bonds (distance) P-C4' energy: -86.753 flat angles C4'-P-C4' energy: -87.375 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -132.939 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1505.795267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.795267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.795267 (E_RNA) where: Base-Base interactions energy: -888.569 where: short stacking energy: -402.619 Base-Backbone interact. energy: 2.767 local terms energy: -430.992325 where: bonds (distance) C4'-P energy: -81.508 bonds (distance) P-C4' energy: -84.468 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -121.691 Dist. restrs. and SS energy: -189.000 (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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1464.570653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.570653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.970653 (E_RNA) where: Base-Base interactions energy: -851.592 where: short stacking energy: -376.024 Base-Backbone interact. energy: -1.297 local terms energy: -419.081550 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -88.538 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -114.653 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1327.910792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.910792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.910792 (E_RNA) where: Base-Base interactions energy: -772.923 where: short stacking energy: -356.688 Base-Backbone interact. energy: -1.566 local terms energy: -364.421617 where: bonds (distance) C4'-P energy: -71.141 bonds (distance) P-C4' energy: -76.397 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1123.875795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.875795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.475795 (E_RNA) where: Base-Base interactions energy: -626.416 where: short stacking energy: -286.847 Base-Backbone interact. energy: -0.380 local terms energy: -338.679123 where: bonds (distance) C4'-P energy: -74.164 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1009.455818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.455818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.255818 (E_RNA) where: Base-Base interactions energy: -524.111 where: short stacking energy: -240.798 Base-Backbone interact. energy: 0.008 local terms energy: -325.152647 where: bonds (distance) C4'-P energy: -82.522 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -925.512287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.512287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.112287 (E_RNA) where: Base-Base interactions energy: -471.395 where: short stacking energy: -205.978 Base-Backbone interact. energy: -3.000 local terms energy: -301.717279 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -76.990 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1704.792940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.792940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.192940 (E_RNA) where: Base-Base interactions energy: -1010.625 where: short stacking energy: -473.622 Base-Backbone interact. energy: -1.985 local terms energy: -490.582642 where: bonds (distance) C4'-P energy: -93.264 bonds (distance) P-C4' energy: -80.445 flat angles C4'-P-C4' energy: -92.511 flat angles P-C4'-P energy: -72.357 tors. eta vs tors. theta energy: -152.006 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1618.577117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.577117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.377117 (E_RNA) where: Base-Base interactions energy: -954.592 where: short stacking energy: -439.401 Base-Backbone interact. energy: 0.074 local terms energy: -485.858807 where: bonds (distance) C4'-P energy: -83.020 bonds (distance) P-C4' energy: -92.467 flat angles C4'-P-C4' energy: -100.513 flat angles P-C4'-P energy: -72.683 tors. eta vs tors. theta energy: -137.176 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1578.262995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.262995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.462995 (E_RNA) where: Base-Base interactions energy: -917.933 where: short stacking energy: -432.188 Base-Backbone interact. energy: 0.008 local terms energy: -460.537244 where: bonds (distance) C4'-P energy: -85.383 bonds (distance) P-C4' energy: -85.262 flat angles C4'-P-C4' energy: -101.708 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -127.635 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1512.303741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.303741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.503741 (E_RNA) where: Base-Base interactions energy: -908.951 where: short stacking energy: -415.981 Base-Backbone interact. energy: 2.860 local terms energy: -415.412994 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -86.299 flat angles C4'-P-C4' energy: -91.852 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -120.021 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1496.552355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.552355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.552355 (E_RNA) where: Base-Base interactions energy: -892.464 where: short stacking energy: -400.912 Base-Backbone interact. energy: -0.612 local terms energy: -405.476887 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -73.054 flat angles C4'-P-C4' energy: -92.869 flat angles P-C4'-P energy: -57.660 tors. eta vs tors. theta energy: -122.310 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1429.106591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.106591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.106591 (E_RNA) where: Base-Base interactions energy: -835.271 where: short stacking energy: -375.521 Base-Backbone interact. energy: -2.040 local terms energy: -393.795472 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -66.728 flat angles C4'-P-C4' energy: -91.266 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -117.342 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1331.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.831447 (E_RNA) where: Base-Base interactions energy: -760.570 where: short stacking energy: -359.739 Base-Backbone interact. energy: -2.090 local terms energy: -378.171610 where: bonds (distance) C4'-P energy: -69.558 bonds (distance) P-C4' energy: -75.528 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -98.613 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1131.419544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.419544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.819544 (E_RNA) where: Base-Base interactions energy: -616.487 where: short stacking energy: -276.218 Base-Backbone interact. energy: 1.358 local terms energy: -350.690379 where: bonds (distance) C4'-P energy: -77.314 bonds (distance) P-C4' energy: -75.760 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -52.619 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -994.364753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.364753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.564753 (E_RNA) where: Base-Base interactions energy: -526.889 where: short stacking energy: -243.996 Base-Backbone interact. energy: 0.507 local terms energy: -313.182671 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -69.490 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -959.421089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.421089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.621089 (E_RNA) where: Base-Base interactions energy: -496.723 where: short stacking energy: -232.666 Base-Backbone interact. energy: -1.371 local terms energy: -306.527626 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1711.277194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.277194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.077194 (E_RNA) where: Base-Base interactions energy: -1014.761 where: short stacking energy: -479.741 Base-Backbone interact. energy: -0.664 local terms energy: -499.651307 where: bonds (distance) C4'-P energy: -88.862 bonds (distance) P-C4' energy: -86.628 flat angles C4'-P-C4' energy: -103.336 flat angles P-C4'-P energy: -64.538 tors. eta vs tors. theta energy: -156.286 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1629.973212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.973212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.373212 (E_RNA) where: Base-Base interactions energy: -1006.552 where: short stacking energy: -459.144 Base-Backbone interact. energy: -1.980 local terms energy: -455.840649 where: bonds (distance) C4'-P energy: -72.773 bonds (distance) P-C4' energy: -81.079 flat angles C4'-P-C4' energy: -99.289 flat angles P-C4'-P energy: -64.281 tors. eta vs tors. theta energy: -138.419 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1572.901906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.901906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.501906 (E_RNA) where: Base-Base interactions energy: -928.712 where: short stacking energy: -429.651 Base-Backbone interact. energy: 1.146 local terms energy: -450.936227 where: bonds (distance) C4'-P energy: -85.160 bonds (distance) P-C4' energy: -91.726 flat angles C4'-P-C4' energy: -95.477 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -118.795 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1542.552763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.552763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.352763 (E_RNA) where: Base-Base interactions energy: -915.539 where: short stacking energy: -408.686 Base-Backbone interact. energy: -1.865 local terms energy: -437.948770 where: bonds (distance) C4'-P energy: -85.355 bonds (distance) P-C4' energy: -84.582 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -130.449 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1531.191954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.191954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.191954 (E_RNA) where: Base-Base interactions energy: -902.805 where: short stacking energy: -429.896 Base-Backbone interact. energy: -1.187 local terms energy: -438.199318 where: bonds (distance) C4'-P energy: -81.078 bonds (distance) P-C4' energy: -79.696 flat angles C4'-P-C4' energy: -87.974 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -132.808 Dist. restrs. and SS energy: -189.000 (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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1390.944319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.944319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.344319 (E_RNA) where: Base-Base interactions energy: -805.025 where: short stacking energy: -372.909 Base-Backbone interact. energy: -0.537 local terms energy: -392.782632 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -88.449 flat angles P-C4'-P energy: -60.953 tors. eta vs tors. theta energy: -105.729 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1316.002450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.002450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.802450 (E_RNA) where: Base-Base interactions energy: -729.259 where: short stacking energy: -344.576 Base-Backbone interact. energy: -0.579 local terms energy: -389.964489 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -91.482 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -94.986 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1154.871223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.871223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.071223 (E_RNA) where: Base-Base interactions energy: -657.354 where: short stacking energy: -306.271 Base-Backbone interact. energy: -1.990 local terms energy: -331.726791 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -82.145 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -80.069 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1019.572435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.572435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.772435 (E_RNA) where: Base-Base interactions energy: -552.965 where: short stacking energy: -263.081 Base-Backbone interact. energy: 1.097 local terms energy: -312.904181 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -77.940 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -978.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.444968 (E_RNA) where: Base-Base interactions energy: -534.141 where: short stacking energy: -248.931 Base-Backbone interact. energy: 0.398 local terms energy: -291.701908 where: bonds (distance) C4'-P energy: -70.613 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -76.796 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1697.393345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.393345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.193345 (E_RNA) where: Base-Base interactions energy: -1008.204 where: short stacking energy: -478.428 Base-Backbone interact. energy: -1.144 local terms energy: -491.845334 where: bonds (distance) C4'-P energy: -85.836 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -105.113 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: -152.405 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1607.697482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.697482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.497482 (E_RNA) where: Base-Base interactions energy: -986.534 where: short stacking energy: -461.108 Base-Backbone interact. energy: -0.944 local terms energy: -442.018624 where: bonds (distance) C4'-P energy: -74.276 bonds (distance) P-C4' energy: -77.336 flat angles C4'-P-C4' energy: -90.353 flat angles P-C4'-P energy: -63.022 tors. eta vs tors. theta energy: -137.032 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1569.771297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.771297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.971297 (E_RNA) where: Base-Base interactions energy: -933.061 where: short stacking energy: -439.759 Base-Backbone interact. energy: -0.834 local terms energy: -436.075998 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -78.157 flat angles C4'-P-C4' energy: -89.356 flat angles P-C4'-P energy: -69.199 tors. eta vs tors. theta energy: -128.742 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1540.140259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.140259 (E_RNA) where: Base-Base interactions energy: -891.676 where: short stacking energy: -400.590 Base-Backbone interact. energy: -1.760 local terms energy: -448.704223 where: bonds (distance) C4'-P energy: -84.919 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -92.800 flat angles P-C4'-P energy: -63.009 tors. eta vs tors. theta energy: -126.256 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1503.340932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.340932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.340932 (E_RNA) where: Base-Base interactions energy: -870.796 where: short stacking energy: -399.747 Base-Backbone interact. energy: 0.061 local terms energy: -443.605376 where: bonds (distance) C4'-P energy: -87.639 bonds (distance) P-C4' energy: -77.614 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -62.681 tors. eta vs tors. theta energy: -126.877 Dist. restrs. and SS energy: -189.000 (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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1429.907457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.907457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.107457 (E_RNA) where: Base-Base interactions energy: -808.347 where: short stacking energy: -378.599 Base-Backbone interact. energy: -0.530 local terms energy: -421.230599 where: bonds (distance) C4'-P energy: -78.998 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -84.451 flat angles P-C4'-P energy: -57.995 tors. eta vs tors. theta energy: -121.640 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1330.201993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.201993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.201993 (E_RNA) where: Base-Base interactions energy: -758.232 where: short stacking energy: -341.712 Base-Backbone interact. energy: -1.068 local terms energy: -381.901675 where: bonds (distance) C4'-P energy: -84.365 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -90.547 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -95.152 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1174.853389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.853389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.653389 (E_RNA) where: Base-Base interactions energy: -660.130 where: short stacking energy: -295.815 Base-Backbone interact. energy: 2.182 local terms energy: -365.704684 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -52.468 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1005.142394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.142394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.942394 (E_RNA) where: Base-Base interactions energy: -532.323 where: short stacking energy: -237.223 Base-Backbone interact. energy: 0.055 local terms energy: -312.675202 where: bonds (distance) C4'-P energy: -66.663 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -81.754 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1018.517352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.517352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.717352 (E_RNA) where: Base-Base interactions energy: -562.492 where: short stacking energy: -265.935 Base-Backbone interact. energy: -1.443 local terms energy: -299.782937 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1706.480636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.480636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.680636 (E_RNA) where: Base-Base interactions energy: -1008.551 where: short stacking energy: -467.371 Base-Backbone interact. energy: 1.065 local terms energy: -499.194708 where: bonds (distance) C4'-P energy: -99.361 bonds (distance) P-C4' energy: -86.640 flat angles C4'-P-C4' energy: -93.350 flat angles P-C4'-P energy: -71.733 tors. eta vs tors. theta energy: -148.111 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1636.097729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.097729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.297729 (E_RNA) where: Base-Base interactions energy: -991.565 where: short stacking energy: -462.977 Base-Backbone interact. energy: -0.684 local terms energy: -471.049348 where: bonds (distance) C4'-P energy: -81.282 bonds (distance) P-C4' energy: -85.533 flat angles C4'-P-C4' energy: -99.731 flat angles P-C4'-P energy: -61.387 tors. eta vs tors. theta energy: -143.116 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1577.293562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.293562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.693562 (E_RNA) where: Base-Base interactions energy: -942.205 where: short stacking energy: -437.041 Base-Backbone interact. energy: -0.939 local terms energy: -432.548847 where: bonds (distance) C4'-P energy: -76.699 bonds (distance) P-C4' energy: -78.757 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -127.729 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1540.795561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.795561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.195561 (E_RNA) where: Base-Base interactions energy: -911.671 where: short stacking energy: -401.540 Base-Backbone interact. energy: -1.109 local terms energy: -435.415595 where: bonds (distance) C4'-P energy: -76.084 bonds (distance) P-C4' energy: -81.230 flat angles C4'-P-C4' energy: -98.791 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -121.050 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1499.966173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.966173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.166173 (E_RNA) where: Base-Base interactions energy: -869.939 where: short stacking energy: -407.679 Base-Backbone interact. energy: -1.205 local terms energy: -429.022364 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -78.819 flat angles C4'-P-C4' energy: -97.262 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -121.738 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1472.320172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.320172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.320172 (E_RNA) where: Base-Base interactions energy: -876.066 where: short stacking energy: -411.029 Base-Backbone interact. energy: 0.010 local terms energy: -398.263832 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -92.801 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -123.922 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1322.698129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.698129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.698129 (E_RNA) where: Base-Base interactions energy: -750.808 where: short stacking energy: -338.264 Base-Backbone interact. energy: -1.726 local terms energy: -381.164164 where: bonds (distance) C4'-P energy: -77.954 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -92.623 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1117.627019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.627019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.427019 (E_RNA) where: Base-Base interactions energy: -616.276 where: short stacking energy: -291.306 Base-Backbone interact. energy: 0.096 local terms energy: -341.247351 where: bonds (distance) C4'-P energy: -75.927 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -77.829 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1044.133151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.133151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.733151 (E_RNA) where: Base-Base interactions energy: -548.098 where: short stacking energy: -268.417 Base-Backbone interact. energy: -0.230 local terms energy: -337.405635 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -82.422 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -988.911141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.911141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.311141 (E_RNA) where: Base-Base interactions energy: -512.566 where: short stacking energy: -239.718 Base-Backbone interact. energy: -0.553 local terms energy: -310.192481 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -70.109 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1711.747946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.747946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.947946 (E_RNA) where: Base-Base interactions energy: -1010.969 where: short stacking energy: -477.339 Base-Backbone interact. energy: -2.049 local terms energy: -498.930112 where: bonds (distance) C4'-P energy: -98.862 bonds (distance) P-C4' energy: -89.089 flat angles C4'-P-C4' energy: -98.235 flat angles P-C4'-P energy: -67.447 tors. eta vs tors. theta energy: -145.298 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1643.752686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.752686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.152686 (E_RNA) where: Base-Base interactions energy: -1003.723 where: short stacking energy: -451.046 Base-Backbone interact. energy: 0.404 local terms energy: -465.833480 where: bonds (distance) C4'-P energy: -85.586 bonds (distance) P-C4' energy: -77.937 flat angles C4'-P-C4' energy: -94.598 flat angles P-C4'-P energy: -66.129 tors. eta vs tors. theta energy: -141.583 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1573.414131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.414131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.214131 (E_RNA) where: Base-Base interactions energy: -921.179 where: short stacking energy: -429.367 Base-Backbone interact. energy: 0.034 local terms energy: -456.069192 where: bonds (distance) C4'-P energy: -81.475 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -92.175 flat angles P-C4'-P energy: -70.168 tors. eta vs tors. theta energy: -132.894 Dist. restrs. and SS energy: -196.200 (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: 363 Temperature: 1.050000 Total energy: -1531.986828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.986828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.586828 (E_RNA) where: Base-Base interactions energy: -908.948 where: short stacking energy: -427.895 Base-Backbone interact. energy: -1.205 local terms energy: -427.433510 where: bonds (distance) C4'-P energy: -73.381 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -92.545 flat angles P-C4'-P energy: -59.471 tors. eta vs tors. theta energy: -122.575 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1477.965471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.965471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.965471 (E_RNA) where: Base-Base interactions energy: -866.436 where: short stacking energy: -411.159 Base-Backbone interact. energy: -1.576 local terms energy: -411.952847 where: bonds (distance) C4'-P energy: -79.260 bonds (distance) P-C4' energy: -84.129 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -112.157 Dist. restrs. and SS energy: -198.000 (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: 363 Temperature: 1.150000 Total energy: -1489.899276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.099276 (E_RNA) where: Base-Base interactions energy: -881.773 where: short stacking energy: -396.305 Base-Backbone interact. energy: 0.528 local terms energy: -408.854745 where: bonds (distance) C4'-P energy: -69.851 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -83.735 flat angles P-C4'-P energy: -66.716 tors. eta vs tors. theta energy: -118.332 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1344.211929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.211929 (E_RNA) where: Base-Base interactions energy: -748.169 where: short stacking energy: -351.325 Base-Backbone interact. energy: -0.883 local terms energy: -397.159828 where: bonds (distance) C4'-P energy: -82.283 bonds (distance) P-C4' energy: -68.208 flat angles C4'-P-C4' energy: -94.018 flat angles P-C4'-P energy: -62.030 tors. eta vs tors. theta energy: -90.620 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1125.541388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.541388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.941388 (E_RNA) where: Base-Base interactions energy: -613.017 where: short stacking energy: -263.869 Base-Backbone interact. energy: -1.186 local terms energy: -354.738918 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -78.377 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -987.490180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.490180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.090180 (E_RNA) where: Base-Base interactions energy: -518.749 where: short stacking energy: -247.455 Base-Backbone interact. energy: 0.647 local terms energy: -310.988203 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -77.484 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -968.062854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.062854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.862854 (E_RNA) where: Base-Base interactions energy: -531.399 where: short stacking energy: -245.096 Base-Backbone interact. energy: -1.626 local terms energy: -283.837865 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -77.156 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1700.607500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.607500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.407500 (E_RNA) where: Base-Base interactions energy: -1013.551 where: short stacking energy: -483.138 Base-Backbone interact. energy: 0.083 local terms energy: -490.939757 where: bonds (distance) C4'-P energy: -78.652 bonds (distance) P-C4' energy: -85.979 flat angles C4'-P-C4' energy: -102.430 flat angles P-C4'-P energy: -77.225 tors. eta vs tors. theta energy: -146.654 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1642.212645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.212645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.612645 (E_RNA) where: Base-Base interactions energy: -976.750 where: short stacking energy: -463.442 Base-Backbone interact. energy: -0.383 local terms energy: -481.479471 where: bonds (distance) C4'-P energy: -91.505 bonds (distance) P-C4' energy: -82.398 flat angles C4'-P-C4' energy: -102.992 flat angles P-C4'-P energy: -61.563 tors. eta vs tors. theta energy: -143.022 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1579.211497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.211497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.611497 (E_RNA) where: Base-Base interactions energy: -931.376 where: short stacking energy: -443.083 Base-Backbone interact. energy: -1.791 local terms energy: -444.444189 where: bonds (distance) C4'-P energy: -78.603 bonds (distance) P-C4' energy: -78.944 flat angles C4'-P-C4' energy: -91.616 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -135.583 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1504.178690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.178690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.178690 (E_RNA) where: Base-Base interactions energy: -884.451 where: short stacking energy: -392.683 Base-Backbone interact. energy: -0.592 local terms energy: -421.135606 where: bonds (distance) C4'-P energy: -73.166 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -90.544 flat angles P-C4'-P energy: -66.965 tors. eta vs tors. theta energy: -113.804 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1480.416282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.416282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.416282 (E_RNA) where: Base-Base interactions energy: -883.623 where: short stacking energy: -401.088 Base-Backbone interact. energy: 0.206 local terms energy: -398.999403 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -89.922 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -117.038 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1422.332366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.332366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.532366 (E_RNA) where: Base-Base interactions energy: -830.186 where: short stacking energy: -376.439 Base-Backbone interact. energy: -2.170 local terms energy: -390.175723 where: bonds (distance) C4'-P energy: -66.571 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -87.034 flat angles P-C4'-P energy: -59.655 tors. eta vs tors. theta energy: -110.199 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1306.182274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.182274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.382274 (E_RNA) where: Base-Base interactions energy: -734.277 where: short stacking energy: -326.927 Base-Backbone interact. energy: 1.298 local terms energy: -382.402861 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -89.806 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -104.377 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1123.621555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.621555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.021555 (E_RNA) where: Base-Base interactions energy: -623.713 where: short stacking energy: -281.310 Base-Backbone interact. energy: 0.731 local terms energy: -344.039361 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -82.168 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1005.423335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.423335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.623335 (E_RNA) where: Base-Base interactions energy: -531.952 where: short stacking energy: -255.975 Base-Backbone interact. energy: -0.655 local terms energy: -318.016046 where: bonds (distance) C4'-P energy: -71.881 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -999.955079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.955079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.755079 (E_RNA) where: Base-Base interactions energy: -528.102 where: short stacking energy: -239.936 Base-Backbone interact. energy: 3.163 local terms energy: -314.816578 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -84.106 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1702.870486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.870486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.070486 (E_RNA) where: Base-Base interactions energy: -1005.299 where: short stacking energy: -484.581 Base-Backbone interact. energy: -3.074 local terms energy: -494.697190 where: bonds (distance) C4'-P energy: -84.363 bonds (distance) P-C4' energy: -87.326 flat angles C4'-P-C4' energy: -100.799 flat angles P-C4'-P energy: -68.129 tors. eta vs tors. theta energy: -154.081 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1596.396999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.396999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.596999 (E_RNA) where: Base-Base interactions energy: -947.412 where: short stacking energy: -423.824 Base-Backbone interact. energy: -1.203 local terms energy: -447.981618 where: bonds (distance) C4'-P energy: -89.026 bonds (distance) P-C4' energy: -82.693 flat angles C4'-P-C4' energy: -85.770 flat angles P-C4'-P energy: -60.064 tors. eta vs tors. theta energy: -130.428 Dist. restrs. and SS energy: -199.800 (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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1615.961772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.961772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.361772 (E_RNA) where: Base-Base interactions energy: -972.430 where: short stacking energy: -460.409 Base-Backbone interact. energy: -0.986 local terms energy: -467.945245 where: bonds (distance) C4'-P energy: -83.037 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -95.449 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -146.604 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1545.220622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.220622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.020622 (E_RNA) where: Base-Base interactions energy: -881.286 where: short stacking energy: -402.602 Base-Backbone interact. energy: -4.178 local terms energy: -463.556724 where: bonds (distance) C4'-P energy: -91.935 bonds (distance) P-C4' energy: -87.062 flat angles C4'-P-C4' energy: -92.222 flat angles P-C4'-P energy: -70.946 tors. eta vs tors. theta energy: -121.391 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1521.243851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.243851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.643851 (E_RNA) where: Base-Base interactions energy: -895.402 where: short stacking energy: -415.573 Base-Backbone interact. energy: 0.741 local terms energy: -433.982930 where: bonds (distance) C4'-P energy: -80.967 bonds (distance) P-C4' energy: -82.920 flat angles C4'-P-C4' energy: -85.965 flat angles P-C4'-P energy: -63.443 tors. eta vs tors. theta energy: -120.687 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1430.539321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.539321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.339321 (E_RNA) where: Base-Base interactions energy: -825.160 where: short stacking energy: -382.856 Base-Backbone interact. energy: -2.526 local terms energy: -406.653785 where: bonds (distance) C4'-P energy: -73.207 bonds (distance) P-C4' energy: -76.132 flat angles C4'-P-C4' energy: -93.515 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -109.825 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1371.543315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.543315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.143315 (E_RNA) where: Base-Base interactions energy: -789.414 where: short stacking energy: -370.419 Base-Backbone interact. energy: 0.877 local terms energy: -388.606204 where: bonds (distance) C4'-P energy: -76.335 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -85.615 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -105.758 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1168.433633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.433633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.633633 (E_RNA) where: Base-Base interactions energy: -682.954 where: short stacking energy: -314.836 Base-Backbone interact. energy: 2.723 local terms energy: -333.401893 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -88.145 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1012.886542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.886542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.686542 (E_RNA) where: Base-Base interactions energy: -535.938 where: short stacking energy: -250.701 Base-Backbone interact. energy: -0.567 local terms energy: -316.181517 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -78.717 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1029.021014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.021014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.221014 (E_RNA) where: Base-Base interactions energy: -556.983 where: short stacking energy: -274.510 Base-Backbone interact. energy: -0.824 local terms energy: -316.413846 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1700.441353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.441353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.641353 (E_RNA) where: Base-Base interactions energy: -1019.573 where: short stacking energy: -482.562 Base-Backbone interact. energy: -1.529 local terms energy: -479.538683 where: bonds (distance) C4'-P energy: -82.250 bonds (distance) P-C4' energy: -91.979 flat angles C4'-P-C4' energy: -98.495 flat angles P-C4'-P energy: -63.826 tors. eta vs tors. theta energy: -142.988 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1610.852975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.852975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.852975 (E_RNA) where: Base-Base interactions energy: -942.127 where: short stacking energy: -436.578 Base-Backbone interact. energy: 0.840 local terms energy: -471.566289 where: bonds (distance) C4'-P energy: -93.423 bonds (distance) P-C4' energy: -87.219 flat angles C4'-P-C4' energy: -96.469 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -132.014 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1598.358943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.358943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.358943 (E_RNA) where: Base-Base interactions energy: -970.527 where: short stacking energy: -433.869 Base-Backbone interact. energy: -0.268 local terms energy: -456.563465 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -93.931 flat angles C4'-P-C4' energy: -92.888 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -146.266 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1557.586253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.586253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.386253 (E_RNA) where: Base-Base interactions energy: -924.687 where: short stacking energy: -444.117 Base-Backbone interact. energy: -1.057 local terms energy: -435.642677 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -83.245 flat angles C4'-P-C4' energy: -91.593 flat angles P-C4'-P energy: -67.511 tors. eta vs tors. theta energy: -129.190 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1511.989749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.989749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.989749 (E_RNA) where: Base-Base interactions energy: -885.049 where: short stacking energy: -393.118 Base-Backbone interact. energy: 2.644 local terms energy: -431.584860 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -81.939 flat angles C4'-P-C4' energy: -85.046 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -124.411 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1443.796278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.796278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.996278 (E_RNA) where: Base-Base interactions energy: -840.346 where: short stacking energy: -356.191 Base-Backbone interact. energy: -0.036 local terms energy: -403.614370 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -94.299 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -113.803 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1346.441639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.441639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.841639 (E_RNA) where: Base-Base interactions energy: -782.472 where: short stacking energy: -361.285 Base-Backbone interact. energy: -2.001 local terms energy: -369.369329 where: bonds (distance) C4'-P energy: -66.670 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -85.818 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -99.752 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1115.905748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.905748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.505748 (E_RNA) where: Base-Base interactions energy: -647.948 where: short stacking energy: -300.556 Base-Backbone interact. energy: -1.064 local terms energy: -308.494280 where: bonds (distance) C4'-P energy: -68.323 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -67.337 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1038.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.735725 (E_RNA) where: Base-Base interactions energy: -553.990 where: short stacking energy: -261.441 Base-Backbone interact. energy: 0.416 local terms energy: -330.161679 where: bonds (distance) C4'-P energy: -72.224 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1002.623621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.623621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.423621 (E_RNA) where: Base-Base interactions energy: -523.097 where: short stacking energy: -249.202 Base-Backbone interact. energy: 2.128 local terms energy: -321.454805 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -74.004 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -50.552 tors. eta vs tors. theta energy: -78.304 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1702.075130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.075130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.675130 (E_RNA) where: Base-Base interactions energy: -1012.157 where: short stacking energy: -482.886 Base-Backbone interact. energy: 0.287 local terms energy: -495.804867 where: bonds (distance) C4'-P energy: -91.035 bonds (distance) P-C4' energy: -96.656 flat angles C4'-P-C4' energy: -93.487 flat angles P-C4'-P energy: -68.491 tors. eta vs tors. theta energy: -146.135 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1614.728586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.728586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.528586 (E_RNA) where: Base-Base interactions energy: -961.104 where: short stacking energy: -424.315 Base-Backbone interact. energy: -0.669 local terms energy: -465.755605 where: bonds (distance) C4'-P energy: -85.296 bonds (distance) P-C4' energy: -94.221 flat angles C4'-P-C4' energy: -101.031 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -126.707 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1604.630469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.630469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.230469 (E_RNA) where: Base-Base interactions energy: -953.470 where: short stacking energy: -464.482 Base-Backbone interact. energy: -1.395 local terms energy: -482.364964 where: bonds (distance) C4'-P energy: -78.878 bonds (distance) P-C4' energy: -81.565 flat angles C4'-P-C4' energy: -104.525 flat angles P-C4'-P energy: -65.982 tors. eta vs tors. theta energy: -151.416 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1580.693017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.693017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.893017 (E_RNA) where: Base-Base interactions energy: -938.376 where: short stacking energy: -438.411 Base-Backbone interact. energy: -0.385 local terms energy: -442.132726 where: bonds (distance) C4'-P energy: -74.023 bonds (distance) P-C4' energy: -89.319 flat angles C4'-P-C4' energy: -88.628 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -134.334 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1496.496291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.496291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.096291 (E_RNA) where: Base-Base interactions energy: -866.625 where: short stacking energy: -407.811 Base-Backbone interact. energy: -1.698 local terms energy: -433.772536 where: bonds (distance) C4'-P energy: -79.888 bonds (distance) P-C4' energy: -83.707 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -123.976 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1347.968349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.968349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.768349 (E_RNA) where: Base-Base interactions energy: -753.217 where: short stacking energy: -346.809 Base-Backbone interact. energy: -0.564 local terms energy: -397.987532 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -91.956 flat angles P-C4'-P energy: -63.737 tors. eta vs tors. theta energy: -100.190 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1417.442232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.442232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.242232 (E_RNA) where: Base-Base interactions energy: -810.336 where: short stacking energy: -386.929 Base-Backbone interact. energy: -1.895 local terms energy: -409.011455 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -89.618 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -125.022 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1165.076080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.076080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.876080 (E_RNA) where: Base-Base interactions energy: -653.743 where: short stacking energy: -307.679 Base-Backbone interact. energy: -1.488 local terms energy: -349.645031 where: bonds (distance) C4'-P energy: -69.769 bonds (distance) P-C4' energy: -77.088 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -983.844231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.844231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.444231 (E_RNA) where: Base-Base interactions energy: -509.488 where: short stacking energy: -223.787 Base-Backbone interact. energy: -1.098 local terms energy: -314.858435 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -80.381 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -963.746401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.746401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.146401 (E_RNA) where: Base-Base interactions energy: -506.457 where: short stacking energy: -248.759 Base-Backbone interact. energy: -1.636 local terms energy: -308.053073 where: bonds (distance) C4'-P energy: -77.553 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1695.693684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.693684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.093684 (E_RNA) where: Base-Base interactions energy: -1003.100 where: short stacking energy: -456.798 Base-Backbone interact. energy: -0.604 local terms energy: -490.389974 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -93.723 flat angles C4'-P-C4' energy: -98.328 flat angles P-C4'-P energy: -73.224 tors. eta vs tors. theta energy: -148.008 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1607.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.682250 (E_RNA) where: Base-Base interactions energy: -948.983 where: short stacking energy: -434.526 Base-Backbone interact. energy: -0.344 local terms energy: -463.355384 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -104.375 flat angles P-C4'-P energy: -69.544 tors. eta vs tors. theta energy: -136.891 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1599.751544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.751544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.151544 (E_RNA) where: Base-Base interactions energy: -979.925 where: short stacking energy: -479.733 Base-Backbone interact. energy: -0.012 local terms energy: -454.215295 where: bonds (distance) C4'-P energy: -80.771 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -94.988 flat angles P-C4'-P energy: -65.868 tors. eta vs tors. theta energy: -148.504 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1576.296935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.296935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.296935 (E_RNA) where: Base-Base interactions energy: -929.563 where: short stacking energy: -438.597 Base-Backbone interact. energy: -2.084 local terms energy: -446.649971 where: bonds (distance) C4'-P energy: -84.844 bonds (distance) P-C4' energy: -79.354 flat angles C4'-P-C4' energy: -90.110 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -133.283 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1509.400626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.400626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.800626 (E_RNA) where: Base-Base interactions energy: -899.236 where: short stacking energy: -406.362 Base-Backbone interact. energy: -1.380 local terms energy: -416.184502 where: bonds (distance) C4'-P energy: -87.109 bonds (distance) P-C4' energy: -71.779 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -120.165 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1403.945874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.945874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.745874 (E_RNA) where: Base-Base interactions energy: -811.522 where: short stacking energy: -375.028 Base-Backbone interact. energy: -1.416 local terms energy: -394.807357 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -58.160 tors. eta vs tors. theta energy: -112.870 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1386.491518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.491518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.291518 (E_RNA) where: Base-Base interactions energy: -810.040 where: short stacking energy: -369.076 Base-Backbone interact. energy: -1.633 local terms energy: -387.617674 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -56.986 tors. eta vs tors. theta energy: -112.730 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1140.277742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.277742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.277742 (E_RNA) where: Base-Base interactions energy: -639.154 where: short stacking energy: -278.514 Base-Backbone interact. energy: 1.548 local terms energy: -340.671635 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1027.206051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.206051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.806051 (E_RNA) where: Base-Base interactions energy: -533.575 where: short stacking energy: -255.907 Base-Backbone interact. energy: 3.902 local terms energy: -339.133078 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -85.576 flat angles C4'-P-C4' energy: -78.856 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -988.561922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.561922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.561922 (E_RNA) where: Base-Base interactions energy: -522.072 where: short stacking energy: -234.890 Base-Backbone interact. energy: 0.385 local terms energy: -304.874934 where: bonds (distance) C4'-P energy: -77.679 bonds (distance) P-C4' energy: -75.389 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1698.133217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.133217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.333217 (E_RNA) where: Base-Base interactions energy: -1016.592 where: short stacking energy: -477.492 Base-Backbone interact. energy: -4.040 local terms energy: -477.701299 where: bonds (distance) C4'-P energy: -89.247 bonds (distance) P-C4' energy: -89.202 flat angles C4'-P-C4' energy: -94.734 flat angles P-C4'-P energy: -65.628 tors. eta vs tors. theta energy: -138.890 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1629.354055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.354055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.954055 (E_RNA) where: Base-Base interactions energy: -990.905 where: short stacking energy: -444.326 Base-Backbone interact. energy: -0.829 local terms energy: -470.220227 where: bonds (distance) C4'-P energy: -89.732 bonds (distance) P-C4' energy: -89.791 flat angles C4'-P-C4' energy: -90.907 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -135.477 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1558.355385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.355385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.755385 (E_RNA) where: Base-Base interactions energy: -914.708 where: short stacking energy: -411.835 Base-Backbone interact. energy: -1.745 local terms energy: -440.302617 where: bonds (distance) C4'-P energy: -82.080 bonds (distance) P-C4' energy: -83.088 flat angles C4'-P-C4' energy: -89.918 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -132.469 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1537.643037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.643037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.443037 (E_RNA) where: Base-Base interactions energy: -901.062 where: short stacking energy: -421.977 Base-Backbone interact. energy: 1.255 local terms energy: -441.636387 where: bonds (distance) C4'-P energy: -74.218 bonds (distance) P-C4' energy: -79.384 flat angles C4'-P-C4' energy: -88.100 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -133.178 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1511.662160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.662160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.862160 (E_RNA) where: Base-Base interactions energy: -878.361 where: short stacking energy: -413.657 Base-Backbone interact. energy: 0.326 local terms energy: -433.827842 where: bonds (distance) C4'-P energy: -85.676 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -90.290 flat angles P-C4'-P energy: -62.262 tors. eta vs tors. theta energy: -128.466 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1410.411244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.411244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.811244 (E_RNA) where: Base-Base interactions energy: -820.710 where: short stacking energy: -386.926 Base-Backbone interact. energy: 1.959 local terms energy: -399.059966 where: bonds (distance) C4'-P energy: -78.431 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -73.848 flat angles P-C4'-P energy: -58.117 tors. eta vs tors. theta energy: -115.047 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1410.330949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.330949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.130949 (E_RNA) where: Base-Base interactions energy: -824.155 where: short stacking energy: -383.811 Base-Backbone interact. energy: -0.561 local terms energy: -389.415312 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -68.649 flat angles C4'-P-C4' energy: -87.593 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -122.675 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1175.019296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.019296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.619296 (E_RNA) where: Base-Base interactions energy: -653.807 where: short stacking energy: -296.354 Base-Backbone interact. energy: -1.071 local terms energy: -361.740807 where: bonds (distance) C4'-P energy: -72.618 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -87.451 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1008.882235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.882235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.082235 (E_RNA) where: Base-Base interactions energy: -529.670 where: short stacking energy: -238.273 Base-Backbone interact. energy: 0.476 local terms energy: -324.888903 where: bonds (distance) C4'-P energy: -79.326 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1000.013236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.013236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.813236 (E_RNA) where: Base-Base interactions energy: -517.970 where: short stacking energy: -240.499 Base-Backbone interact. energy: 0.199 local terms energy: -331.042272 where: bonds (distance) C4'-P energy: -73.933 bonds (distance) P-C4' energy: -75.211 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1694.647215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.647215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.647215 (E_RNA) where: Base-Base interactions energy: -1015.741 where: short stacking energy: -477.574 Base-Backbone interact. energy: -1.042 local terms energy: -479.864553 where: bonds (distance) C4'-P energy: -79.233 bonds (distance) P-C4' energy: -84.181 flat angles C4'-P-C4' energy: -96.892 flat angles P-C4'-P energy: -72.425 tors. eta vs tors. theta energy: -147.133 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1618.547187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.547187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.147187 (E_RNA) where: Base-Base interactions energy: -993.656 where: short stacking energy: -430.908 Base-Backbone interact. energy: -0.737 local terms energy: -447.754089 where: bonds (distance) C4'-P energy: -82.507 bonds (distance) P-C4' energy: -75.686 flat angles C4'-P-C4' energy: -97.887 flat angles P-C4'-P energy: -56.339 tors. eta vs tors. theta energy: -135.335 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1581.160097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.160097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.360097 (E_RNA) where: Base-Base interactions energy: -909.091 where: short stacking energy: -431.505 Base-Backbone interact. energy: -0.210 local terms energy: -472.058872 where: bonds (distance) C4'-P energy: -87.845 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -95.457 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -146.156 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1526.655862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.655862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.855862 (E_RNA) where: Base-Base interactions energy: -878.436 where: short stacking energy: -419.282 Base-Backbone interact. energy: 0.295 local terms energy: -448.715115 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -86.289 flat angles C4'-P-C4' energy: -97.224 flat angles P-C4'-P energy: -62.362 tors. eta vs tors. theta energy: -126.809 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1501.319505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.319505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.519505 (E_RNA) where: Base-Base interactions energy: -878.985 where: short stacking energy: -405.840 Base-Backbone interact. energy: -1.776 local terms energy: -420.758208 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -85.920 flat angles P-C4'-P energy: -61.955 tors. eta vs tors. theta energy: -127.938 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1414.898280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.898280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.498280 (E_RNA) where: Base-Base interactions energy: -814.586 where: short stacking energy: -375.084 Base-Backbone interact. energy: -1.588 local terms energy: -404.323439 where: bonds (distance) C4'-P energy: -81.126 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -83.569 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -112.727 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1389.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.352240 (E_RNA) where: Base-Base interactions energy: -807.037 where: short stacking energy: -357.528 Base-Backbone interact. energy: -1.691 local terms energy: -391.624486 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -71.458 flat angles C4'-P-C4' energy: -87.334 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -107.427 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1191.494714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.494714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.894714 (E_RNA) where: Base-Base interactions energy: -664.527 where: short stacking energy: -301.520 Base-Backbone interact. energy: 0.969 local terms energy: -362.336588 where: bonds (distance) C4'-P energy: -70.611 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -84.471 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1014.952901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.952901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.752901 (E_RNA) where: Base-Base interactions energy: -541.473 where: short stacking energy: -257.276 Base-Backbone interact. energy: -3.503 local terms energy: -309.776576 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -944.868668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.868668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.668668 (E_RNA) where: Base-Base interactions energy: -479.261 where: short stacking energy: -226.952 Base-Backbone interact. energy: -0.778 local terms energy: -304.630088 where: bonds (distance) C4'-P energy: -75.490 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1693.327652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.327652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.527652 (E_RNA) where: Base-Base interactions energy: -1012.251 where: short stacking energy: -470.238 Base-Backbone interact. energy: -0.115 local terms energy: -481.161899 where: bonds (distance) C4'-P energy: -81.713 bonds (distance) P-C4' energy: -90.245 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -69.201 tors. eta vs tors. theta energy: -143.618 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1627.925619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.925619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.925619 (E_RNA) where: Base-Base interactions energy: -995.750 where: short stacking energy: -459.191 Base-Backbone interact. energy: 0.017 local terms energy: -461.192269 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -86.791 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -70.119 tors. eta vs tors. theta energy: -137.884 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1584.249510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.249510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.449510 (E_RNA) where: Base-Base interactions energy: -910.715 where: short stacking energy: -441.728 Base-Backbone interact. energy: -0.058 local terms energy: -473.676372 where: bonds (distance) C4'-P energy: -82.622 bonds (distance) P-C4' energy: -81.237 flat angles C4'-P-C4' energy: -102.236 flat angles P-C4'-P energy: -61.361 tors. eta vs tors. theta energy: -146.221 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1515.567358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.567358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.167358 (E_RNA) where: Base-Base interactions energy: -873.097 where: short stacking energy: -396.657 Base-Backbone interact. energy: -0.885 local terms energy: -447.185037 where: bonds (distance) C4'-P energy: -89.572 bonds (distance) P-C4' energy: -74.194 flat angles C4'-P-C4' energy: -95.030 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -127.973 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1516.374560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.374560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.374560 (E_RNA) where: Base-Base interactions energy: -888.434 where: short stacking energy: -415.572 Base-Backbone interact. energy: -0.871 local terms energy: -438.069352 where: bonds (distance) C4'-P energy: -82.158 bonds (distance) P-C4' energy: -75.980 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -135.395 Dist. restrs. and SS energy: -189.000 (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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1363.307517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.307517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.907517 (E_RNA) where: Base-Base interactions energy: -774.321 where: short stacking energy: -339.877 Base-Backbone interact. energy: 1.480 local terms energy: -396.066975 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -89.246 flat angles P-C4'-P energy: -60.205 tors. eta vs tors. theta energy: -107.615 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1394.381762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.381762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.781762 (E_RNA) where: Base-Base interactions energy: -809.455 where: short stacking energy: -356.267 Base-Backbone interact. energy: -1.073 local terms energy: -391.253502 where: bonds (distance) C4'-P energy: -78.398 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -57.809 tors. eta vs tors. theta energy: -107.440 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1181.461578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.461578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.461578 (E_RNA) where: Base-Base interactions energy: -661.259 where: short stacking energy: -297.967 Base-Backbone interact. energy: -1.467 local terms energy: -356.735217 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -82.246 flat angles P-C4'-P energy: -51.963 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1041.049875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.049875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.249875 (E_RNA) where: Base-Base interactions energy: -544.598 where: short stacking energy: -270.547 Base-Backbone interact. energy: -0.640 local terms energy: -332.012230 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -80.933 flat angles C4'-P-C4' energy: -83.185 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -70.154 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -967.269510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.269510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.869510 (E_RNA) where: Base-Base interactions energy: -507.127 where: short stacking energy: -232.365 Base-Backbone interact. energy: 3.573 local terms energy: -305.315310 where: bonds (distance) C4'-P energy: -76.126 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1699.109497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.109497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.109497 (E_RNA) where: Base-Base interactions energy: -1005.030 where: short stacking energy: -466.176 Base-Backbone interact. energy: -0.784 local terms energy: -495.296470 where: bonds (distance) C4'-P energy: -93.256 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -100.214 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -147.287 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1660.387841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.387841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.387841 (E_RNA) where: Base-Base interactions energy: -1002.265 where: short stacking energy: -451.385 Base-Backbone interact. energy: -2.414 local terms energy: -484.708585 where: bonds (distance) C4'-P energy: -81.628 bonds (distance) P-C4' energy: -89.056 flat angles C4'-P-C4' energy: -109.868 flat angles P-C4'-P energy: -58.872 tors. eta vs tors. theta energy: -145.285 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1571.099349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.099349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.299349 (E_RNA) where: Base-Base interactions energy: -928.938 where: short stacking energy: -424.690 Base-Backbone interact. energy: -2.449 local terms energy: -448.911993 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -92.594 flat angles C4'-P-C4' energy: -92.298 flat angles P-C4'-P energy: -64.793 tors. eta vs tors. theta energy: -127.369 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1537.063229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.063229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.063229 (E_RNA) where: Base-Base interactions energy: -896.283 where: short stacking energy: -413.125 Base-Backbone interact. energy: 2.209 local terms energy: -444.989363 where: bonds (distance) C4'-P energy: -87.014 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -98.014 flat angles P-C4'-P energy: -64.932 tors. eta vs tors. theta energy: -125.403 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1490.430393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.430393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.830393 (E_RNA) where: Base-Base interactions energy: -876.128 where: short stacking energy: -407.654 Base-Backbone interact. energy: -0.263 local terms energy: -421.439387 where: bonds (distance) C4'-P energy: -75.175 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -80.573 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -123.508 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1359.257554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.257554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.057554 (E_RNA) where: Base-Base interactions energy: -772.680 where: short stacking energy: -341.711 Base-Backbone interact. energy: -3.242 local terms energy: -387.135554 where: bonds (distance) C4'-P energy: -78.971 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -56.972 tors. eta vs tors. theta energy: -102.695 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1416.594354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.594354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.794354 (E_RNA) where: Base-Base interactions energy: -825.033 where: short stacking energy: -382.351 Base-Backbone interact. energy: -0.437 local terms energy: -400.324722 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -95.156 flat angles P-C4'-P energy: -59.832 tors. eta vs tors. theta energy: -118.249 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1187.008242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.008242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.208242 (E_RNA) where: Base-Base interactions energy: -680.181 where: short stacking energy: -312.782 Base-Backbone interact. energy: -2.407 local terms energy: -340.619890 where: bonds (distance) C4'-P energy: -70.055 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -85.112 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -78.866 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1023.174204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.174204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.374204 (E_RNA) where: Base-Base interactions energy: -539.698 where: short stacking energy: -266.227 Base-Backbone interact. energy: -0.666 local terms energy: -328.010172 where: bonds (distance) C4'-P energy: -68.251 bonds (distance) P-C4' energy: -83.689 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -965.192342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.192342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.992342 (E_RNA) where: Base-Base interactions energy: -524.193 where: short stacking energy: -255.768 Base-Backbone interact. energy: -1.537 local terms energy: -288.262958 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1709.949753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.949753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.749753 (E_RNA) where: Base-Base interactions energy: -1022.702 where: short stacking energy: -482.977 Base-Backbone interact. energy: -0.885 local terms energy: -490.163067 where: bonds (distance) C4'-P energy: -80.597 bonds (distance) P-C4' energy: -85.583 flat angles C4'-P-C4' energy: -103.942 flat angles P-C4'-P energy: -68.966 tors. eta vs tors. theta energy: -151.076 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1613.367257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.367257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.767257 (E_RNA) where: Base-Base interactions energy: -974.404 where: short stacking energy: -456.646 Base-Backbone interact. energy: -0.776 local terms energy: -472.587152 where: bonds (distance) C4'-P energy: -86.052 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -100.328 flat angles P-C4'-P energy: -71.708 tors. eta vs tors. theta energy: -143.227 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1564.076373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.076373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.476373 (E_RNA) where: Base-Base interactions energy: -936.533 where: short stacking energy: -408.792 Base-Backbone interact. energy: -1.012 local terms energy: -433.931493 where: bonds (distance) C4'-P energy: -72.362 bonds (distance) P-C4' energy: -82.781 flat angles C4'-P-C4' energy: -89.587 flat angles P-C4'-P energy: -58.247 tors. eta vs tors. theta energy: -130.954 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1513.458953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.458953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.858953 (E_RNA) where: Base-Base interactions energy: -888.354 where: short stacking energy: -411.370 Base-Backbone interact. energy: -0.808 local terms energy: -431.696769 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -88.830 flat angles C4'-P-C4' energy: -80.742 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -133.780 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1496.306785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.306785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.906785 (E_RNA) where: Base-Base interactions energy: -867.213 where: short stacking energy: -402.404 Base-Backbone interact. energy: -0.261 local terms energy: -434.432956 where: bonds (distance) C4'-P energy: -81.666 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -96.441 flat angles P-C4'-P energy: -62.654 tors. eta vs tors. theta energy: -120.597 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1464.477313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.477313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.277313 (E_RNA) where: Base-Base interactions energy: -845.905 where: short stacking energy: -403.001 Base-Backbone interact. energy: -0.301 local terms energy: -422.071902 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -71.273 flat angles C4'-P-C4' energy: -91.980 flat angles P-C4'-P energy: -64.135 tors. eta vs tors. theta energy: -120.680 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1332.770620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.770620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.970620 (E_RNA) where: Base-Base interactions energy: -769.936 where: short stacking energy: -367.760 Base-Backbone interact. energy: 0.377 local terms energy: -372.411471 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -77.310 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -98.295 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1160.884946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.884946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.684946 (E_RNA) where: Base-Base interactions energy: -673.854 where: short stacking energy: -296.922 Base-Backbone interact. energy: 1.379 local terms energy: -328.210405 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1058.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.216612 (E_RNA) where: Base-Base interactions energy: -575.911 where: short stacking energy: -263.471 Base-Backbone interact. energy: -0.342 local terms energy: -326.963448 where: bonds (distance) C4'-P energy: -72.578 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -989.395204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.395204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.795204 (E_RNA) where: Base-Base interactions energy: -516.476 where: short stacking energy: -255.732 Base-Backbone interact. energy: 0.736 local terms energy: -317.055372 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -81.295 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1678.689674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.689674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.889674 (E_RNA) where: Base-Base interactions energy: -998.367 where: short stacking energy: -474.285 Base-Backbone interact. energy: -0.295 local terms energy: -480.227298 where: bonds (distance) C4'-P energy: -88.093 bonds (distance) P-C4' energy: -75.300 flat angles C4'-P-C4' energy: -96.139 flat angles P-C4'-P energy: -76.055 tors. eta vs tors. theta energy: -144.641 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1638.703931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.703931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.703931 (E_RNA) where: Base-Base interactions energy: -975.162 where: short stacking energy: -468.292 Base-Backbone interact. energy: -0.834 local terms energy: -491.707470 where: bonds (distance) C4'-P energy: -91.968 bonds (distance) P-C4' energy: -82.378 flat angles C4'-P-C4' energy: -110.424 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -144.740 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1586.465517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.465517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.465517 (E_RNA) where: Base-Base interactions energy: -947.009 where: short stacking energy: -436.704 Base-Backbone interact. energy: -0.749 local terms energy: -440.707730 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -75.780 flat angles C4'-P-C4' energy: -94.077 flat angles P-C4'-P energy: -66.373 tors. eta vs tors. theta energy: -135.486 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1549.636105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.636105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.836105 (E_RNA) where: Base-Base interactions energy: -892.671 where: short stacking energy: -415.090 Base-Backbone interact. energy: -1.179 local terms energy: -455.986050 where: bonds (distance) C4'-P energy: -75.798 bonds (distance) P-C4' energy: -81.440 flat angles C4'-P-C4' energy: -98.072 flat angles P-C4'-P energy: -71.393 tors. eta vs tors. theta energy: -129.283 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1463.508584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.508584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.108584 (E_RNA) where: Base-Base interactions energy: -848.583 where: short stacking energy: -389.953 Base-Backbone interact. energy: -0.730 local terms energy: -419.795746 where: bonds (distance) C4'-P energy: -70.611 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -94.097 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -121.720 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1481.398988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.398988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.998988 (E_RNA) where: Base-Base interactions energy: -859.216 where: short stacking energy: -394.715 Base-Backbone interact. energy: 8.230 local terms energy: -436.013911 where: bonds (distance) C4'-P energy: -79.134 bonds (distance) P-C4' energy: -85.966 flat angles C4'-P-C4' energy: -84.778 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -130.241 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1318.768939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.768939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.168939 (E_RNA) where: Base-Base interactions energy: -768.670 where: short stacking energy: -343.085 Base-Backbone interact. energy: 0.224 local terms energy: -348.723178 where: bonds (distance) C4'-P energy: -67.218 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -96.262 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1186.515978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.515978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.915978 (E_RNA) where: Base-Base interactions energy: -678.272 where: short stacking energy: -298.560 Base-Backbone interact. energy: 0.730 local terms energy: -343.373748 where: bonds (distance) C4'-P energy: -71.266 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -84.021 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1033.362277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.362277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.362277 (E_RNA) where: Base-Base interactions energy: -551.733 where: short stacking energy: -265.093 Base-Backbone interact. energy: -0.541 local terms energy: -328.088707 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -87.577 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -950.342864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.342864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.742864 (E_RNA) where: Base-Base interactions energy: -489.757 where: short stacking energy: -230.593 Base-Backbone interact. energy: 1.284 local terms energy: -305.269668 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -73.496 flat angles C4'-P-C4' energy: -69.731 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1696.853874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.853874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.853874 (E_RNA) where: Base-Base interactions energy: -1002.847 where: short stacking energy: -469.221 Base-Backbone interact. energy: -1.182 local terms energy: -494.824561 where: bonds (distance) C4'-P energy: -79.184 bonds (distance) P-C4' energy: -90.140 flat angles C4'-P-C4' energy: -96.112 flat angles P-C4'-P energy: -78.151 tors. eta vs tors. theta energy: -151.237 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1638.312702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.512702 (E_RNA) where: Base-Base interactions energy: -994.214 where: short stacking energy: -452.850 Base-Backbone interact. energy: -0.676 local terms energy: -470.622337 where: bonds (distance) C4'-P energy: -79.262 bonds (distance) P-C4' energy: -80.013 flat angles C4'-P-C4' energy: -95.583 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -147.918 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1602.353700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.353700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.353700 (E_RNA) where: Base-Base interactions energy: -951.727 where: short stacking energy: -408.845 Base-Backbone interact. energy: -1.094 local terms energy: -451.532761 where: bonds (distance) C4'-P energy: -70.809 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -99.464 flat angles P-C4'-P energy: -61.978 tors. eta vs tors. theta energy: -142.435 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1544.808279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.808279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.808279 (E_RNA) where: Base-Base interactions energy: -904.586 where: short stacking energy: -431.694 Base-Backbone interact. energy: 2.577 local terms energy: -444.799156 where: bonds (distance) C4'-P energy: -85.545 bonds (distance) P-C4' energy: -76.311 flat angles C4'-P-C4' energy: -89.924 flat angles P-C4'-P energy: -60.996 tors. eta vs tors. theta energy: -132.025 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1465.982496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.982496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.182496 (E_RNA) where: Base-Base interactions energy: -864.027 where: short stacking energy: -402.654 Base-Backbone interact. energy: -2.468 local terms energy: -408.687437 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -82.730 flat angles C4'-P-C4' energy: -77.703 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -117.901 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1396.279352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.279352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.079352 (E_RNA) where: Base-Base interactions energy: -795.660 where: short stacking energy: -377.494 Base-Backbone interact. energy: 0.604 local terms energy: -414.023223 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -95.685 flat angles P-C4'-P energy: -68.548 tors. eta vs tors. theta energy: -103.648 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1422.670781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.670781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.470781 (E_RNA) where: Base-Base interactions energy: -836.301 where: short stacking energy: -376.327 Base-Backbone interact. energy: 0.721 local terms energy: -390.890570 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -74.376 flat angles C4'-P-C4' energy: -84.547 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -117.510 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1134.632152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.632152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.032152 (E_RNA) where: Base-Base interactions energy: -636.701 where: short stacking energy: -292.059 Base-Backbone interact. energy: -0.271 local terms energy: -341.059710 where: bonds (distance) C4'-P energy: -73.538 bonds (distance) P-C4' energy: -77.065 flat angles C4'-P-C4' energy: -76.374 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -75.433 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1031.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.143239 (E_RNA) where: Base-Base interactions energy: -563.717 where: short stacking energy: -263.192 Base-Backbone interact. energy: -0.401 local terms energy: -309.024930 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1017.419078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.819078 (E_RNA) where: Base-Base interactions energy: -538.527 where: short stacking energy: -246.064 Base-Backbone interact. energy: -0.806 local terms energy: -321.486449 where: bonds (distance) C4'-P energy: -76.136 bonds (distance) P-C4' energy: -75.734 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -65.351 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1709.108485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.108485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.908485 (E_RNA) where: Base-Base interactions energy: -1011.105 where: short stacking energy: -493.511 Base-Backbone interact. energy: -0.112 local terms energy: -501.692019 where: bonds (distance) C4'-P energy: -84.543 bonds (distance) P-C4' energy: -90.757 flat angles C4'-P-C4' energy: -106.424 flat angles P-C4'-P energy: -65.039 tors. eta vs tors. theta energy: -154.929 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1643.238749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.238749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.038749 (E_RNA) where: Base-Base interactions energy: -993.626 where: short stacking energy: -451.797 Base-Backbone interact. energy: -0.970 local terms energy: -470.442911 where: bonds (distance) C4'-P energy: -87.040 bonds (distance) P-C4' energy: -78.557 flat angles C4'-P-C4' energy: -95.296 flat angles P-C4'-P energy: -65.400 tors. eta vs tors. theta energy: -144.150 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1593.595701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.595701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.395701 (E_RNA) where: Base-Base interactions energy: -931.663 where: short stacking energy: -433.502 Base-Backbone interact. energy: 0.515 local terms energy: -466.247994 where: bonds (distance) C4'-P energy: -71.777 bonds (distance) P-C4' energy: -86.795 flat angles C4'-P-C4' energy: -99.072 flat angles P-C4'-P energy: -63.701 tors. eta vs tors. theta energy: -144.903 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1545.730524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.730524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.330524 (E_RNA) where: Base-Base interactions energy: -906.449 where: short stacking energy: -422.916 Base-Backbone interact. energy: -3.273 local terms energy: -441.608974 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -77.500 flat angles C4'-P-C4' energy: -88.530 flat angles P-C4'-P energy: -65.915 tors. eta vs tors. theta energy: -134.163 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1477.050462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.050462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.450462 (E_RNA) where: Base-Base interactions energy: -844.337 where: short stacking energy: -401.795 Base-Backbone interact. energy: -1.001 local terms energy: -439.112446 where: bonds (distance) C4'-P energy: -80.478 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -88.999 flat angles P-C4'-P energy: -66.411 tors. eta vs tors. theta energy: -120.626 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1376.866131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.866131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.466131 (E_RNA) where: Base-Base interactions energy: -770.711 where: short stacking energy: -352.681 Base-Backbone interact. energy: -0.829 local terms energy: -410.926037 where: bonds (distance) C4'-P energy: -87.171 bonds (distance) P-C4' energy: -89.608 flat angles C4'-P-C4' energy: -80.782 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -101.967 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1407.488088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.488088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.688088 (E_RNA) where: Base-Base interactions energy: -803.805 where: short stacking energy: -373.222 Base-Backbone interact. energy: -2.146 local terms energy: -410.737561 where: bonds (distance) C4'-P energy: -68.477 bonds (distance) P-C4' energy: -81.729 flat angles C4'-P-C4' energy: -86.865 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -119.161 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1155.692394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.692394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.892394 (E_RNA) where: Base-Base interactions energy: -653.696 where: short stacking energy: -285.220 Base-Backbone interact. energy: 7.045 local terms energy: -345.241665 where: bonds (distance) C4'-P energy: -74.061 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1079.923055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.923055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.723055 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -268.864 Base-Backbone interact. energy: -0.491 local terms energy: -341.983809 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -80.181 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -987.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.432544 (E_RNA) where: Base-Base interactions energy: -522.386 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.942 local terms energy: -304.105093 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -66.805 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1703.604963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.604963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.804963 (E_RNA) where: Base-Base interactions energy: -1002.288 where: short stacking energy: -477.237 Base-Backbone interact. energy: 0.373 local terms energy: -501.890344 where: bonds (distance) C4'-P energy: -86.657 bonds (distance) P-C4' energy: -84.228 flat angles C4'-P-C4' energy: -105.915 flat angles P-C4'-P energy: -69.362 tors. eta vs tors. theta energy: -155.728 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1638.623072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.623072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.423072 (E_RNA) where: Base-Base interactions energy: -1003.304 where: short stacking energy: -448.931 Base-Backbone interact. energy: -0.934 local terms energy: -456.184856 where: bonds (distance) C4'-P energy: -86.813 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -96.244 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -141.810 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1582.288016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.288016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.688016 (E_RNA) where: Base-Base interactions energy: -901.968 where: short stacking energy: -432.184 Base-Backbone interact. energy: -1.502 local terms energy: -477.218111 where: bonds (distance) C4'-P energy: -93.591 bonds (distance) P-C4' energy: -91.770 flat angles C4'-P-C4' energy: -94.622 flat angles P-C4'-P energy: -61.478 tors. eta vs tors. theta energy: -135.756 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1534.999618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.999618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.199618 (E_RNA) where: Base-Base interactions energy: -896.669 where: short stacking energy: -418.959 Base-Backbone interact. energy: -1.965 local terms energy: -436.565336 where: bonds (distance) C4'-P energy: -85.946 bonds (distance) P-C4' energy: -71.657 flat angles C4'-P-C4' energy: -93.098 flat angles P-C4'-P energy: -63.586 tors. eta vs tors. theta energy: -122.278 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1522.674854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.674854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.474854 (E_RNA) where: Base-Base interactions energy: -885.180 where: short stacking energy: -409.454 Base-Backbone interact. energy: -0.472 local terms energy: -440.822656 where: bonds (distance) C4'-P energy: -77.629 bonds (distance) P-C4' energy: -73.032 flat angles C4'-P-C4' energy: -90.669 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -132.042 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1408.149677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.149677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.549677 (E_RNA) where: Base-Base interactions energy: -808.308 where: short stacking energy: -371.744 Base-Backbone interact. energy: -1.157 local terms energy: -415.084615 where: bonds (distance) C4'-P energy: -89.538 bonds (distance) P-C4' energy: -91.956 flat angles C4'-P-C4' energy: -86.500 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -114.065 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1392.227698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.227698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.227698 (E_RNA) where: Base-Base interactions energy: -806.567 where: short stacking energy: -370.839 Base-Backbone interact. energy: -1.548 local terms energy: -395.112805 where: bonds (distance) C4'-P energy: -71.570 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -89.463 flat angles P-C4'-P energy: -59.428 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1140.549951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.549951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.549951 (E_RNA) where: Base-Base interactions energy: -630.028 where: short stacking energy: -275.292 Base-Backbone interact. energy: -3.619 local terms energy: -344.903626 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -75.295 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1049.111025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.111025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.111025 (E_RNA) where: Base-Base interactions energy: -569.734 where: short stacking energy: -275.564 Base-Backbone interact. energy: -0.069 local terms energy: -317.307664 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -968.442347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.442347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.042347 (E_RNA) where: Base-Base interactions energy: -508.032 where: short stacking energy: -235.207 Base-Backbone interact. energy: 1.412 local terms energy: -303.421669 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -69.873 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1700.115714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.115714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.515714 (E_RNA) where: Base-Base interactions energy: -1012.502 where: short stacking energy: -484.078 Base-Backbone interact. energy: -0.716 local terms energy: -485.297846 where: bonds (distance) C4'-P energy: -87.832 bonds (distance) P-C4' energy: -81.196 flat angles C4'-P-C4' energy: -92.075 flat angles P-C4'-P energy: -68.465 tors. eta vs tors. theta energy: -155.731 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1639.383701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.383701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.183701 (E_RNA) where: Base-Base interactions energy: -1003.099 where: short stacking energy: -451.995 Base-Backbone interact. energy: -0.162 local terms energy: -457.922514 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -77.495 flat angles C4'-P-C4' energy: -97.183 flat angles P-C4'-P energy: -63.756 tors. eta vs tors. theta energy: -144.748 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1603.615033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.615033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.615033 (E_RNA) where: Base-Base interactions energy: -926.164 where: short stacking energy: -445.827 Base-Backbone interact. energy: -2.228 local terms energy: -477.223260 where: bonds (distance) C4'-P energy: -81.503 bonds (distance) P-C4' energy: -81.947 flat angles C4'-P-C4' energy: -102.328 flat angles P-C4'-P energy: -65.359 tors. eta vs tors. theta energy: -146.086 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1542.407032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.407032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.807032 (E_RNA) where: Base-Base interactions energy: -918.926 where: short stacking energy: -433.779 Base-Backbone interact. energy: -2.233 local terms energy: -419.648204 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -79.753 flat angles C4'-P-C4' energy: -97.130 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -126.223 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1469.355259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.355259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.555259 (E_RNA) where: Base-Base interactions energy: -852.329 where: short stacking energy: -389.321 Base-Backbone interact. energy: 0.837 local terms energy: -418.063423 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -81.143 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -54.193 tors. eta vs tors. theta energy: -123.835 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1423.454672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.454672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.854672 (E_RNA) where: Base-Base interactions energy: -809.490 where: short stacking energy: -367.804 Base-Backbone interact. energy: -0.702 local terms energy: -420.662689 where: bonds (distance) C4'-P energy: -80.447 bonds (distance) P-C4' energy: -80.867 flat angles C4'-P-C4' energy: -89.391 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1317.677731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.677731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.677731 (E_RNA) where: Base-Base interactions energy: -749.360 where: short stacking energy: -367.116 Base-Backbone interact. energy: -1.354 local terms energy: -377.963404 where: bonds (distance) C4'-P energy: -73.618 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -93.568 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -98.622 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1150.124841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.124841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.924841 (E_RNA) where: Base-Base interactions energy: -660.200 where: short stacking energy: -302.901 Base-Backbone interact. energy: -1.561 local terms energy: -328.163395 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1013.069821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.069821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.469821 (E_RNA) where: Base-Base interactions energy: -507.371 where: short stacking energy: -234.072 Base-Backbone interact. energy: 4.151 local terms energy: -353.249942 where: bonds (distance) C4'-P energy: -85.171 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -86.931 flat angles P-C4'-P energy: -49.363 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1000.354620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.354620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.754620 (E_RNA) where: Base-Base interactions energy: -542.767 where: short stacking energy: -260.054 Base-Backbone interact. energy: -0.502 local terms energy: -300.485275 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1698.224413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.224413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.224413 (E_RNA) where: Base-Base interactions energy: -998.614 where: short stacking energy: -475.453 Base-Backbone interact. energy: -1.849 local terms energy: -499.760927 where: bonds (distance) C4'-P energy: -89.633 bonds (distance) P-C4' energy: -87.472 flat angles C4'-P-C4' energy: -99.811 flat angles P-C4'-P energy: -62.378 tors. eta vs tors. theta energy: -160.468 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1637.042537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.042537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.842537 (E_RNA) where: Base-Base interactions energy: -969.107 where: short stacking energy: -438.643 Base-Backbone interact. energy: -1.034 local terms energy: -470.701796 where: bonds (distance) C4'-P energy: -83.848 bonds (distance) P-C4' energy: -91.641 flat angles C4'-P-C4' energy: -96.233 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -138.429 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1611.833473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.833473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.433473 (E_RNA) where: Base-Base interactions energy: -953.908 where: short stacking energy: -440.395 Base-Backbone interact. energy: -0.075 local terms energy: -481.449740 where: bonds (distance) C4'-P energy: -73.946 bonds (distance) P-C4' energy: -90.664 flat angles C4'-P-C4' energy: -101.692 flat angles P-C4'-P energy: -64.200 tors. eta vs tors. theta energy: -150.947 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1534.386832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.386832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.586832 (E_RNA) where: Base-Base interactions energy: -916.764 where: short stacking energy: -428.407 Base-Backbone interact. energy: -1.619 local terms energy: -425.203612 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -89.858 flat angles C4'-P-C4' energy: -85.280 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -120.553 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1507.920402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.920402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.920402 (E_RNA) where: Base-Base interactions energy: -888.881 where: short stacking energy: -412.478 Base-Backbone interact. energy: -0.659 local terms energy: -420.380309 where: bonds (distance) C4'-P energy: -71.714 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -94.746 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -134.017 Dist. restrs. and SS energy: -198.000 (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: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1419.631064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.631064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.031064 (E_RNA) where: Base-Base interactions energy: -830.779 where: short stacking energy: -387.582 Base-Backbone interact. energy: -1.148 local terms energy: -386.103946 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -75.936 flat angles C4'-P-C4' energy: -80.069 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -115.583 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1358.800909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.800909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.400909 (E_RNA) where: Base-Base interactions energy: -779.264 where: short stacking energy: -357.671 Base-Backbone interact. energy: -1.185 local terms energy: -392.951903 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -79.684 flat angles C4'-P-C4' energy: -95.878 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -103.005 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1158.648097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.648097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.848097 (E_RNA) where: Base-Base interactions energy: -636.800 where: short stacking energy: -293.914 Base-Backbone interact. energy: -2.773 local terms energy: -355.274943 where: bonds (distance) C4'-P energy: -64.818 bonds (distance) P-C4' energy: -80.036 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -80.025 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1010.416464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.416464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.416464 (E_RNA) where: Base-Base interactions energy: -540.352 where: short stacking energy: -268.552 Base-Backbone interact. energy: 9.637 local terms energy: -317.700635 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -74.769 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -964.048541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.048541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.448541 (E_RNA) where: Base-Base interactions energy: -509.695 where: short stacking energy: -230.203 Base-Backbone interact. energy: 6.869 local terms energy: -295.621967 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1700.519238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.519238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.719238 (E_RNA) where: Base-Base interactions energy: -1003.467 where: short stacking energy: -494.480 Base-Backbone interact. energy: -1.172 local terms energy: -496.080188 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -91.565 flat angles C4'-P-C4' energy: -105.737 flat angles P-C4'-P energy: -66.803 tors. eta vs tors. theta energy: -155.952 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1627.853753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.853753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.653753 (E_RNA) where: Base-Base interactions energy: -964.050 where: short stacking energy: -438.939 Base-Backbone interact. energy: -0.346 local terms energy: -467.258114 where: bonds (distance) C4'-P energy: -91.549 bonds (distance) P-C4' energy: -78.613 flat angles C4'-P-C4' energy: -95.191 flat angles P-C4'-P energy: -68.829 tors. eta vs tors. theta energy: -133.075 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1598.535497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.535497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.135497 (E_RNA) where: Base-Base interactions energy: -958.059 where: short stacking energy: -415.754 Base-Backbone interact. energy: -0.114 local terms energy: -463.963116 where: bonds (distance) C4'-P energy: -79.230 bonds (distance) P-C4' energy: -83.168 flat angles C4'-P-C4' energy: -97.002 flat angles P-C4'-P energy: -68.256 tors. eta vs tors. theta energy: -136.307 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1550.259336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.259336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.059336 (E_RNA) where: Base-Base interactions energy: -914.940 where: short stacking energy: -421.326 Base-Backbone interact. energy: -1.366 local terms energy: -437.754049 where: bonds (distance) C4'-P energy: -84.833 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -97.531 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -130.683 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1506.850448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.850448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.450448 (E_RNA) where: Base-Base interactions energy: -890.833 where: short stacking energy: -430.595 Base-Backbone interact. energy: -0.287 local terms energy: -430.329933 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -87.831 flat angles C4'-P-C4' energy: -92.653 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -126.646 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1408.468516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.468516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.668516 (E_RNA) where: Base-Base interactions energy: -794.544 where: short stacking energy: -361.898 Base-Backbone interact. energy: -1.333 local terms energy: -412.791544 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -86.771 flat angles C4'-P-C4' energy: -87.940 flat angles P-C4'-P energy: -63.551 tors. eta vs tors. theta energy: -105.847 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1354.180348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.180348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.380348 (E_RNA) where: Base-Base interactions energy: -792.481 where: short stacking energy: -352.889 Base-Backbone interact. energy: -0.170 local terms energy: -370.729590 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -70.684 flat angles C4'-P-C4' energy: -82.635 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -96.168 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1188.793755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.793755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.193755 (E_RNA) where: Base-Base interactions energy: -679.223 where: short stacking energy: -314.665 Base-Backbone interact. energy: 0.266 local terms energy: -344.236761 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -75.048 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -86.258 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1039.864034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.864034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.664034 (E_RNA) where: Base-Base interactions energy: -565.426 where: short stacking energy: -260.804 Base-Backbone interact. energy: -0.705 local terms energy: -313.533752 where: bonds (distance) C4'-P energy: -72.014 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1079.628944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.628944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.228944 (E_RNA) where: Base-Base interactions energy: -597.847 where: short stacking energy: -292.814 Base-Backbone interact. energy: 1.783 local terms energy: -325.164740 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1696.406968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.406968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.206968 (E_RNA) where: Base-Base interactions energy: -1015.962 where: short stacking energy: -476.409 Base-Backbone interact. energy: -1.199 local terms energy: -483.045899 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -86.700 flat angles C4'-P-C4' energy: -98.909 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -150.047 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1620.797738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.797738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.797738 (E_RNA) where: Base-Base interactions energy: -978.542 where: short stacking energy: -445.889 Base-Backbone interact. energy: -0.551 local terms energy: -470.704111 where: bonds (distance) C4'-P energy: -76.887 bonds (distance) P-C4' energy: -92.494 flat angles C4'-P-C4' energy: -98.745 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -147.015 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1588.904060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.904060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.904060 (E_RNA) where: Base-Base interactions energy: -952.595 where: short stacking energy: -444.084 Base-Backbone interact. energy: 1.258 local terms energy: -439.566761 where: bonds (distance) C4'-P energy: -76.219 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -94.390 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -132.664 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1559.784569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.784569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.784569 (E_RNA) where: Base-Base interactions energy: -916.792 where: short stacking energy: -426.771 Base-Backbone interact. energy: 0.506 local terms energy: -445.499309 where: bonds (distance) C4'-P energy: -86.252 bonds (distance) P-C4' energy: -82.178 flat angles C4'-P-C4' energy: -87.712 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -127.687 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1473.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.055949 (E_RNA) where: Base-Base interactions energy: -862.307 where: short stacking energy: -391.504 Base-Backbone interact. energy: 1.886 local terms energy: -416.635170 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -83.299 flat angles C4'-P-C4' energy: -93.283 flat angles P-C4'-P energy: -63.480 tors. eta vs tors. theta energy: -109.082 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1412.848282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.848282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.648282 (E_RNA) where: Base-Base interactions energy: -813.350 where: short stacking energy: -386.738 Base-Backbone interact. energy: 0.597 local terms energy: -403.895019 where: bonds (distance) C4'-P energy: -70.322 bonds (distance) P-C4' energy: -73.129 flat angles C4'-P-C4' energy: -98.850 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1337.526625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.526625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.126625 (E_RNA) where: Base-Base interactions energy: -776.368 where: short stacking energy: -352.103 Base-Backbone interact. energy: 1.549 local terms energy: -368.308087 where: bonds (distance) C4'-P energy: -69.804 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -83.000 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -100.505 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1139.716647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.716647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.916647 (E_RNA) where: Base-Base interactions energy: -642.277 where: short stacking energy: -297.974 Base-Backbone interact. energy: -1.739 local terms energy: -331.900349 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1041.607764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.607764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.607764 (E_RNA) where: Base-Base interactions energy: -550.754 where: short stacking energy: -251.209 Base-Backbone interact. energy: -1.632 local terms energy: -336.222074 where: bonds (distance) C4'-P energy: -70.473 bonds (distance) P-C4' energy: -82.183 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1037.506324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.506324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.306324 (E_RNA) where: Base-Base interactions energy: -567.353 where: short stacking energy: -269.463 Base-Backbone interact. energy: -1.594 local terms energy: -308.358920 where: bonds (distance) C4'-P energy: -68.659 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1670.618818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.618818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.418818 (E_RNA) where: Base-Base interactions energy: -1010.485 where: short stacking energy: -466.432 Base-Backbone interact. energy: 0.303 local terms energy: -482.236876 where: bonds (distance) C4'-P energy: -87.171 bonds (distance) P-C4' energy: -76.203 flat angles C4'-P-C4' energy: -104.546 flat angles P-C4'-P energy: -68.289 tors. eta vs tors. theta energy: -146.029 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1672.263023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.263023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.663023 (E_RNA) where: Base-Base interactions energy: -997.247 where: short stacking energy: -474.887 Base-Backbone interact. energy: -0.025 local terms energy: -482.390701 where: bonds (distance) C4'-P energy: -80.787 bonds (distance) P-C4' energy: -85.603 flat angles C4'-P-C4' energy: -102.970 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -150.472 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1601.047171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.047171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.647171 (E_RNA) where: Base-Base interactions energy: -949.365 where: short stacking energy: -445.885 Base-Backbone interact. energy: -1.790 local terms energy: -455.492122 where: bonds (distance) C4'-P energy: -78.002 bonds (distance) P-C4' energy: -81.343 flat angles C4'-P-C4' energy: -96.582 flat angles P-C4'-P energy: -63.952 tors. eta vs tors. theta energy: -135.613 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1542.261204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.261204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.661204 (E_RNA) where: Base-Base interactions energy: -927.705 where: short stacking energy: -436.614 Base-Backbone interact. energy: 2.121 local terms energy: -433.077387 where: bonds (distance) C4'-P energy: -72.084 bonds (distance) P-C4' energy: -76.206 flat angles C4'-P-C4' energy: -92.146 flat angles P-C4'-P energy: -61.865 tors. eta vs tors. theta energy: -130.776 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1475.063711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.063711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.063711 (E_RNA) where: Base-Base interactions energy: -854.101 where: short stacking energy: -388.397 Base-Backbone interact. energy: -1.987 local terms energy: -420.976098 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -74.913 flat angles C4'-P-C4' energy: -93.909 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -119.795 Dist. restrs. and SS energy: -198.000 (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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1442.327103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.327103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.727103 (E_RNA) where: Base-Base interactions energy: -830.463 where: short stacking energy: -387.931 Base-Backbone interact. energy: -2.697 local terms energy: -416.567793 where: bonds (distance) C4'-P energy: -86.004 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -86.680 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -111.505 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1375.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.813323 (E_RNA) where: Base-Base interactions energy: -784.294 where: short stacking energy: -344.345 Base-Backbone interact. energy: -0.638 local terms energy: -393.881739 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -90.087 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -109.222 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1186.954676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.954676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.954676 (E_RNA) where: Base-Base interactions energy: -667.523 where: short stacking energy: -310.840 Base-Backbone interact. energy: -2.399 local terms energy: -355.032307 where: bonds (distance) C4'-P energy: -77.077 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -73.845 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1088.745801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.745801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.745801 (E_RNA) where: Base-Base interactions energy: -587.682 where: short stacking energy: -300.064 Base-Backbone interact. energy: 0.092 local terms energy: -339.155186 where: bonds (distance) C4'-P energy: -81.579 bonds (distance) P-C4' energy: -69.148 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -992.793891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.793891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.393891 (E_RNA) where: Base-Base interactions energy: -559.278 where: short stacking energy: -266.921 Base-Backbone interact. energy: 1.480 local terms energy: -276.595755 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1679.981265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.981265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.381265 (E_RNA) where: Base-Base interactions energy: -1019.213 where: short stacking energy: -462.772 Base-Backbone interact. energy: -0.580 local terms energy: -485.587585 where: bonds (distance) C4'-P energy: -87.622 bonds (distance) P-C4' energy: -87.898 flat angles C4'-P-C4' energy: -103.901 flat angles P-C4'-P energy: -67.185 tors. eta vs tors. theta energy: -138.981 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1670.546206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.546206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.346206 (E_RNA) where: Base-Base interactions energy: -1005.374 where: short stacking energy: -481.098 Base-Backbone interact. energy: 1.007 local terms energy: -469.979383 where: bonds (distance) C4'-P energy: -76.000 bonds (distance) P-C4' energy: -92.778 flat angles C4'-P-C4' energy: -98.088 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -152.790 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1599.909726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.909726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.109726 (E_RNA) where: Base-Base interactions energy: -955.126 where: short stacking energy: -446.230 Base-Backbone interact. energy: -0.450 local terms energy: -444.534470 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -92.412 flat angles C4'-P-C4' energy: -92.044 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -133.801 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1540.297295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.297295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.497295 (E_RNA) where: Base-Base interactions energy: -902.580 where: short stacking energy: -400.769 Base-Backbone interact. energy: 2.101 local terms energy: -440.018045 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -76.822 flat angles C4'-P-C4' energy: -95.766 flat angles P-C4'-P energy: -63.183 tors. eta vs tors. theta energy: -131.399 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1533.706082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.706082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.106082 (E_RNA) where: Base-Base interactions energy: -909.370 where: short stacking energy: -424.026 Base-Backbone interact. energy: 0.205 local terms energy: -431.940666 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -96.382 flat angles P-C4'-P energy: -66.255 tors. eta vs tors. theta energy: -134.011 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1409.702159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.702159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.902159 (E_RNA) where: Base-Base interactions energy: -829.806 where: short stacking energy: -365.758 Base-Backbone interact. energy: 4.587 local terms energy: -402.682636 where: bonds (distance) C4'-P energy: -75.080 bonds (distance) P-C4' energy: -74.313 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -63.918 tors. eta vs tors. theta energy: -105.960 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1388.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.965368 (E_RNA) where: Base-Base interactions energy: -798.470 where: short stacking energy: -357.321 Base-Backbone interact. energy: -2.409 local terms energy: -399.085816 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -85.051 flat angles C4'-P-C4' energy: -86.526 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -112.647 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1132.194892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.194892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.794892 (E_RNA) where: Base-Base interactions energy: -636.474 where: short stacking energy: -322.644 Base-Backbone interact. energy: 6.863 local terms energy: -344.183855 where: bonds (distance) C4'-P energy: -76.735 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1109.882579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.682579 (E_RNA) where: Base-Base interactions energy: -626.957 where: short stacking energy: -273.663 Base-Backbone interact. energy: -1.082 local terms energy: -321.643877 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -78.482 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -987.517034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.517034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.917034 (E_RNA) where: Base-Base interactions energy: -514.837 where: short stacking energy: -258.087 Base-Backbone interact. energy: -0.597 local terms energy: -315.482916 where: bonds (distance) C4'-P energy: -77.060 bonds (distance) P-C4' energy: -69.744 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1686.930389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.930389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.330389 (E_RNA) where: Base-Base interactions energy: -988.843 where: short stacking energy: -439.262 Base-Backbone interact. energy: -1.481 local terms energy: -495.006061 where: bonds (distance) C4'-P energy: -87.738 bonds (distance) P-C4' energy: -92.712 flat angles C4'-P-C4' energy: -105.107 flat angles P-C4'-P energy: -62.721 tors. eta vs tors. theta energy: -146.727 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1641.255965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.255965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.655965 (E_RNA) where: Base-Base interactions energy: -980.288 where: short stacking energy: -457.078 Base-Backbone interact. energy: -1.196 local terms energy: -485.171872 where: bonds (distance) C4'-P energy: -85.749 bonds (distance) P-C4' energy: -94.177 flat angles C4'-P-C4' energy: -94.575 flat angles P-C4'-P energy: -69.467 tors. eta vs tors. theta energy: -141.203 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1618.379648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.379648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.379648 (E_RNA) where: Base-Base interactions energy: -946.782 where: short stacking energy: -438.098 Base-Backbone interact. energy: -0.898 local terms energy: -472.699560 where: bonds (distance) C4'-P energy: -91.317 bonds (distance) P-C4' energy: -79.891 flat angles C4'-P-C4' energy: -100.658 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -137.783 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1566.604717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.604717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.804717 (E_RNA) where: Base-Base interactions energy: -915.581 where: short stacking energy: -421.126 Base-Backbone interact. energy: -1.428 local terms energy: -449.796387 where: bonds (distance) C4'-P energy: -85.232 bonds (distance) P-C4' energy: -84.520 flat angles C4'-P-C4' energy: -92.438 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -131.413 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1526.345392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.345392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.745392 (E_RNA) where: Base-Base interactions energy: -879.174 where: short stacking energy: -396.805 Base-Backbone interact. energy: -0.532 local terms energy: -445.039962 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -79.952 flat angles C4'-P-C4' energy: -105.515 flat angles P-C4'-P energy: -55.230 tors. eta vs tors. theta energy: -126.953 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1438.481654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.481654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.681654 (E_RNA) where: Base-Base interactions energy: -843.726 where: short stacking energy: -387.537 Base-Backbone interact. energy: 7.047 local terms energy: -402.003056 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -78.149 flat angles C4'-P-C4' energy: -82.134 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -122.347 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1336.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.800479 (E_RNA) where: Base-Base interactions energy: -787.998 where: short stacking energy: -365.929 Base-Backbone interact. energy: 1.222 local terms energy: -361.024833 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -87.442 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -103.196 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1079.395285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.395285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.195285 (E_RNA) where: Base-Base interactions energy: -575.506 where: short stacking energy: -272.578 Base-Backbone interact. energy: -0.662 local terms energy: -343.027051 where: bonds (distance) C4'-P energy: -76.749 bonds (distance) P-C4' energy: -71.154 flat angles C4'-P-C4' energy: -80.001 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -70.520 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1115.375649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.375649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.575649 (E_RNA) where: Base-Base interactions energy: -612.961 where: short stacking energy: -266.898 Base-Backbone interact. energy: -0.034 local terms energy: -338.580902 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -75.831 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -988.555065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.555065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.355065 (E_RNA) where: Base-Base interactions energy: -520.228 where: short stacking energy: -240.524 Base-Backbone interact. energy: -0.950 local terms energy: -316.177434 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -81.989 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1682.046512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.046512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.646512 (E_RNA) where: Base-Base interactions energy: -982.016 where: short stacking energy: -465.485 Base-Backbone interact. energy: -1.106 local terms energy: -504.524043 where: bonds (distance) C4'-P energy: -84.589 bonds (distance) P-C4' energy: -96.833 flat angles C4'-P-C4' energy: -106.037 flat angles P-C4'-P energy: -65.559 tors. eta vs tors. theta energy: -151.506 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1634.431761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.431761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.231761 (E_RNA) where: Base-Base interactions energy: -991.163 where: short stacking energy: -453.857 Base-Backbone interact. energy: -0.455 local terms energy: -464.614219 where: bonds (distance) C4'-P energy: -74.910 bonds (distance) P-C4' energy: -89.544 flat angles C4'-P-C4' energy: -100.935 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -140.459 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1600.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.098553 (E_RNA) where: Base-Base interactions energy: -940.202 where: short stacking energy: -433.811 Base-Backbone interact. energy: -0.888 local terms energy: -463.008821 where: bonds (distance) C4'-P energy: -88.711 bonds (distance) P-C4' energy: -80.829 flat angles C4'-P-C4' energy: -94.754 flat angles P-C4'-P energy: -63.678 tors. eta vs tors. theta energy: -135.036 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1544.671843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.671843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.471843 (E_RNA) where: Base-Base interactions energy: -914.918 where: short stacking energy: -439.624 Base-Backbone interact. energy: -2.486 local terms energy: -440.067857 where: bonds (distance) C4'-P energy: -84.300 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -61.080 tors. eta vs tors. theta energy: -127.898 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1523.294364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.294364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.694364 (E_RNA) where: Base-Base interactions energy: -892.455 where: short stacking energy: -393.948 Base-Backbone interact. energy: -0.539 local terms energy: -437.700307 where: bonds (distance) C4'-P energy: -74.089 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -95.381 flat angles P-C4'-P energy: -69.021 tors. eta vs tors. theta energy: -125.439 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1434.812318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.812318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.212318 (E_RNA) where: Base-Base interactions energy: -858.327 where: short stacking energy: -397.989 Base-Backbone interact. energy: 2.188 local terms energy: -386.072969 where: bonds (distance) C4'-P energy: -86.548 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -70.159 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -119.310 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1347.559939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.559939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.559939 (E_RNA) where: Base-Base interactions energy: -782.385 where: short stacking energy: -337.886 Base-Backbone interact. energy: -2.131 local terms energy: -374.043556 where: bonds (distance) C4'-P energy: -72.029 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -57.637 tors. eta vs tors. theta energy: -95.182 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1155.909107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.909107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.709107 (E_RNA) where: Base-Base interactions energy: -652.910 where: short stacking energy: -304.172 Base-Backbone interact. energy: 0.431 local terms energy: -343.229866 where: bonds (distance) C4'-P energy: -73.268 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -74.082 flat angles P-C4'-P energy: -49.443 tors. eta vs tors. theta energy: -71.654 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1049.774179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.774179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.174179 (E_RNA) where: Base-Base interactions energy: -567.272 where: short stacking energy: -257.440 Base-Backbone interact. energy: -1.571 local terms energy: -324.331344 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -76.448 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -994.608680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.608680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.808680 (E_RNA) where: Base-Base interactions energy: -527.066 where: short stacking energy: -237.179 Base-Backbone interact. energy: -1.368 local terms energy: -302.375009 where: bonds (distance) C4'-P energy: -81.241 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1671.340069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.340069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.740069 (E_RNA) where: Base-Base interactions energy: -1000.866 where: short stacking energy: -470.170 Base-Backbone interact. energy: -0.218 local terms energy: -495.656113 where: bonds (distance) C4'-P energy: -86.593 bonds (distance) P-C4' energy: -93.076 flat angles C4'-P-C4' energy: -100.503 flat angles P-C4'-P energy: -63.657 tors. eta vs tors. theta energy: -151.828 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1664.971812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.971812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.571812 (E_RNA) where: Base-Base interactions energy: -996.542 where: short stacking energy: -450.492 Base-Backbone interact. energy: -0.348 local terms energy: -473.681829 where: bonds (distance) C4'-P energy: -93.239 bonds (distance) P-C4' energy: -81.951 flat angles C4'-P-C4' energy: -102.965 flat angles P-C4'-P energy: -55.914 tors. eta vs tors. theta energy: -139.614 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1601.069924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.069924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.069924 (E_RNA) where: Base-Base interactions energy: -947.278 where: short stacking energy: -430.711 Base-Backbone interact. energy: -0.449 local terms energy: -455.342647 where: bonds (distance) C4'-P energy: -71.907 bonds (distance) P-C4' energy: -86.722 flat angles C4'-P-C4' energy: -99.399 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -140.640 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1547.811213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.811213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.611213 (E_RNA) where: Base-Base interactions energy: -920.113 where: short stacking energy: -418.892 Base-Backbone interact. energy: -1.457 local terms energy: -430.040586 where: bonds (distance) C4'-P energy: -73.235 bonds (distance) P-C4' energy: -86.629 flat angles C4'-P-C4' energy: -91.470 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -122.988 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1505.002142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.002142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.402142 (E_RNA) where: Base-Base interactions energy: -882.882 where: short stacking energy: -390.489 Base-Backbone interact. energy: -2.905 local terms energy: -426.614220 where: bonds (distance) C4'-P energy: -86.435 bonds (distance) P-C4' energy: -75.533 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -126.209 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1433.032898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.032898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.232898 (E_RNA) where: Base-Base interactions energy: -863.433 where: short stacking energy: -378.580 Base-Backbone interact. energy: -1.437 local terms energy: -377.363392 where: bonds (distance) C4'-P energy: -78.778 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -53.628 tors. eta vs tors. theta energy: -113.704 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1232.895276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.895276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.495276 (E_RNA) where: Base-Base interactions energy: -703.503 where: short stacking energy: -329.710 Base-Backbone interact. energy: -1.452 local terms energy: -369.541007 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -85.072 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -94.999 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1312.559658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.559658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.959658 (E_RNA) where: Base-Base interactions energy: -734.262 where: short stacking energy: -318.631 Base-Backbone interact. energy: 2.254 local terms energy: -396.951864 where: bonds (distance) C4'-P energy: -84.414 bonds (distance) P-C4' energy: -81.559 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -104.042 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1016.198934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.198934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.998934 (E_RNA) where: Base-Base interactions energy: -535.089 where: short stacking energy: -268.554 Base-Backbone interact. energy: -1.714 local terms energy: -319.195963 where: bonds (distance) C4'-P energy: -74.509 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -76.211 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1023.458296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.458296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.858296 (E_RNA) where: Base-Base interactions energy: -527.929 where: short stacking energy: -247.588 Base-Backbone interact. energy: -0.807 local terms energy: -338.122793 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1677.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.323827 (E_RNA) where: Base-Base interactions energy: -1013.959 where: short stacking energy: -466.775 Base-Backbone interact. energy: -1.364 local terms energy: -482.001237 where: bonds (distance) C4'-P energy: -93.520 bonds (distance) P-C4' energy: -78.734 flat angles C4'-P-C4' energy: -94.114 flat angles P-C4'-P energy: -71.934 tors. eta vs tors. theta energy: -143.699 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1677.280063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.280063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.280063 (E_RNA) where: Base-Base interactions energy: -984.975 where: short stacking energy: -465.917 Base-Backbone interact. energy: -0.208 local terms energy: -494.097142 where: bonds (distance) C4'-P energy: -86.872 bonds (distance) P-C4' energy: -91.174 flat angles C4'-P-C4' energy: -95.989 flat angles P-C4'-P energy: -71.499 tors. eta vs tors. theta energy: -148.563 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1586.760689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.760689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.760689 (E_RNA) where: Base-Base interactions energy: -921.564 where: short stacking energy: -437.480 Base-Backbone interact. energy: -2.395 local terms energy: -464.801734 where: bonds (distance) C4'-P energy: -79.808 bonds (distance) P-C4' energy: -92.594 flat angles C4'-P-C4' energy: -92.397 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -141.652 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1521.882636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.882636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.882636 (E_RNA) where: Base-Base interactions energy: -880.690 where: short stacking energy: -416.789 Base-Backbone interact. energy: -1.077 local terms energy: -442.115538 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -99.116 flat angles P-C4'-P energy: -56.970 tors. eta vs tors. theta energy: -135.515 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1517.766226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.766226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.366226 (E_RNA) where: Base-Base interactions energy: -904.304 where: short stacking energy: -431.659 Base-Backbone interact. energy: -1.368 local terms energy: -417.694283 where: bonds (distance) C4'-P energy: -81.587 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -84.133 flat angles P-C4'-P energy: -56.286 tors. eta vs tors. theta energy: -126.072 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1414.056539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.056539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.856539 (E_RNA) where: Base-Base interactions energy: -813.293 where: short stacking energy: -354.484 Base-Backbone interact. energy: 0.056 local terms energy: -404.618998 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -91.200 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -112.380 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1204.822232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.822232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.622232 (E_RNA) where: Base-Base interactions energy: -700.078 where: short stacking energy: -319.321 Base-Backbone interact. energy: 1.795 local terms energy: -346.338591 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -83.575 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1298.578273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.578273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.978273 (E_RNA) where: Base-Base interactions energy: -760.846 where: short stacking energy: -337.487 Base-Backbone interact. energy: -0.137 local terms energy: -344.994922 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -82.814 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -97.780 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1003.227244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.227244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.827244 (E_RNA) where: Base-Base interactions energy: -550.955 where: short stacking energy: -263.528 Base-Backbone interact. energy: -1.703 local terms energy: -292.169362 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -72.489 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1039.867361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.867361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.867361 (E_RNA) where: Base-Base interactions energy: -547.845 where: short stacking energy: -255.466 Base-Backbone interact. energy: -0.599 local terms energy: -338.423055 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -81.230 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -53.336 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1673.871821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.871821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.871821 (E_RNA) where: Base-Base interactions energy: -1007.093 where: short stacking energy: -461.568 Base-Backbone interact. energy: -0.803 local terms energy: -485.975573 where: bonds (distance) C4'-P energy: -89.228 bonds (distance) P-C4' energy: -83.795 flat angles C4'-P-C4' energy: -106.742 flat angles P-C4'-P energy: -61.698 tors. eta vs tors. theta energy: -144.513 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1639.099329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.099329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.499329 (E_RNA) where: Base-Base interactions energy: -945.120 where: short stacking energy: -446.304 Base-Backbone interact. energy: -0.605 local terms energy: -491.774637 where: bonds (distance) C4'-P energy: -86.534 bonds (distance) P-C4' energy: -88.919 flat angles C4'-P-C4' energy: -102.566 flat angles P-C4'-P energy: -73.700 tors. eta vs tors. theta energy: -140.056 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1585.804458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.804458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.804458 (E_RNA) where: Base-Base interactions energy: -921.914 where: short stacking energy: -430.944 Base-Backbone interact. energy: -0.160 local terms energy: -465.730606 where: bonds (distance) C4'-P energy: -77.772 bonds (distance) P-C4' energy: -89.180 flat angles C4'-P-C4' energy: -98.248 flat angles P-C4'-P energy: -67.165 tors. eta vs tors. theta energy: -133.367 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1519.492070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.492070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.692070 (E_RNA) where: Base-Base interactions energy: -878.380 where: short stacking energy: -416.452 Base-Backbone interact. energy: -0.489 local terms energy: -449.823250 where: bonds (distance) C4'-P energy: -75.631 bonds (distance) P-C4' energy: -81.808 flat angles C4'-P-C4' energy: -97.732 flat angles P-C4'-P energy: -67.260 tors. eta vs tors. theta energy: -127.392 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1481.547147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.547147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.747147 (E_RNA) where: Base-Base interactions energy: -868.410 where: short stacking energy: -408.595 Base-Backbone interact. energy: -2.293 local terms energy: -420.044278 where: bonds (distance) C4'-P energy: -73.538 bonds (distance) P-C4' energy: -81.494 flat angles C4'-P-C4' energy: -86.056 flat angles P-C4'-P energy: -55.551 tors. eta vs tors. theta energy: -123.406 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1359.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.902739 (E_RNA) where: Base-Base interactions energy: -793.931 where: short stacking energy: -346.005 Base-Backbone interact. energy: 0.250 local terms energy: -366.221691 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -84.394 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -96.064 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1329.597592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.597592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.197592 (E_RNA) where: Base-Base interactions energy: -757.842 where: short stacking energy: -359.133 Base-Backbone interact. energy: -0.931 local terms energy: -385.425292 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -79.218 flat angles C4'-P-C4' energy: -83.120 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -111.243 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1183.940160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.940160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.140160 (E_RNA) where: Base-Base interactions energy: -677.021 where: short stacking energy: -307.493 Base-Backbone interact. energy: -1.950 local terms energy: -341.168699 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -73.323 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1069.477635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.677635 (E_RNA) where: Base-Base interactions energy: -572.744 where: short stacking energy: -270.434 Base-Backbone interact. energy: -1.283 local terms energy: -331.650392 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -68.906 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1019.619989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.619989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.219989 (E_RNA) where: Base-Base interactions energy: -536.108 where: short stacking energy: -268.017 Base-Backbone interact. energy: -0.054 local terms energy: -325.057994 where: bonds (distance) C4'-P energy: -80.426 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -80.554 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1668.538077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.538077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.338077 (E_RNA) where: Base-Base interactions energy: -996.328 where: short stacking energy: -454.502 Base-Backbone interact. energy: -1.140 local terms energy: -501.870096 where: bonds (distance) C4'-P energy: -89.210 bonds (distance) P-C4' energy: -87.071 flat angles C4'-P-C4' energy: -101.858 flat angles P-C4'-P energy: -74.938 tors. eta vs tors. theta energy: -148.793 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1623.021189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.021189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.221189 (E_RNA) where: Base-Base interactions energy: -948.781 where: short stacking energy: -445.952 Base-Backbone interact. energy: -0.522 local terms energy: -482.918467 where: bonds (distance) C4'-P energy: -80.285 bonds (distance) P-C4' energy: -88.879 flat angles C4'-P-C4' energy: -100.995 flat angles P-C4'-P energy: -68.817 tors. eta vs tors. theta energy: -143.942 Dist. restrs. and SS energy: -190.800 (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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1594.397572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.397572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.797572 (E_RNA) where: Base-Base interactions energy: -939.622 where: short stacking energy: -445.201 Base-Backbone interact. energy: -0.448 local terms energy: -452.727545 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -80.799 flat angles C4'-P-C4' energy: -95.658 flat angles P-C4'-P energy: -67.147 tors. eta vs tors. theta energy: -137.143 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1524.453014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.453014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.253014 (E_RNA) where: Base-Base interactions energy: -904.033 where: short stacking energy: -416.214 Base-Backbone interact. energy: -2.295 local terms energy: -430.924966 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -70.376 flat angles C4'-P-C4' energy: -91.946 flat angles P-C4'-P energy: -67.947 tors. eta vs tors. theta energy: -121.311 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1468.123734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.123734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.123734 (E_RNA) where: Base-Base interactions energy: -849.101 where: short stacking energy: -391.589 Base-Backbone interact. energy: 3.800 local terms energy: -424.822865 where: bonds (distance) C4'-P energy: -66.300 bonds (distance) P-C4' energy: -86.206 flat angles C4'-P-C4' energy: -90.368 flat angles P-C4'-P energy: -60.524 tors. eta vs tors. theta energy: -121.425 Dist. restrs. and SS energy: -198.000 (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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1398.897676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.897676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.297676 (E_RNA) where: Base-Base interactions energy: -808.246 where: short stacking energy: -368.780 Base-Backbone interact. energy: 1.558 local terms energy: -399.609696 where: bonds (distance) C4'-P energy: -71.587 bonds (distance) P-C4' energy: -73.099 flat angles C4'-P-C4' energy: -84.285 flat angles P-C4'-P energy: -66.579 tors. eta vs tors. theta energy: -104.059 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1381.113116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.113116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.313116 (E_RNA) where: Base-Base interactions energy: -813.081 where: short stacking energy: -362.073 Base-Backbone interact. energy: -2.159 local terms energy: -375.073186 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -85.214 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -99.072 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1185.747916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.747916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.747916 (E_RNA) where: Base-Base interactions energy: -675.362 where: short stacking energy: -311.515 Base-Backbone interact. energy: 0.314 local terms energy: -357.699931 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -79.951 flat angles C4'-P-C4' energy: -84.482 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -74.660 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1088.239161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.239161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.439161 (E_RNA) where: Base-Base interactions energy: -610.847 where: short stacking energy: -297.489 Base-Backbone interact. energy: -0.493 local terms energy: -313.099297 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -996.469496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.469496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.069496 (E_RNA) where: Base-Base interactions energy: -533.755 where: short stacking energy: -245.657 Base-Backbone interact. energy: -1.226 local terms energy: -303.088452 where: bonds (distance) C4'-P energy: -83.896 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1640.296138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.296138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.296138 (E_RNA) where: Base-Base interactions energy: -996.235 where: short stacking energy: -469.710 Base-Backbone interact. energy: -0.868 local terms energy: -472.192772 where: bonds (distance) C4'-P energy: -64.132 bonds (distance) P-C4' energy: -90.399 flat angles C4'-P-C4' energy: -98.238 flat angles P-C4'-P energy: -72.729 tors. eta vs tors. theta energy: -146.695 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1643.747076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.747076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.147076 (E_RNA) where: Base-Base interactions energy: -951.742 where: short stacking energy: -450.943 Base-Backbone interact. energy: -0.847 local terms energy: -489.558189 where: bonds (distance) C4'-P energy: -75.277 bonds (distance) P-C4' energy: -96.350 flat angles C4'-P-C4' energy: -102.306 flat angles P-C4'-P energy: -72.966 tors. eta vs tors. theta energy: -142.659 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1585.009767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.009767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.409767 (E_RNA) where: Base-Base interactions energy: -933.531 where: short stacking energy: -420.704 Base-Backbone interact. energy: -0.401 local terms energy: -449.478305 where: bonds (distance) C4'-P energy: -81.948 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -102.049 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -129.567 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1542.460451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.460451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.660451 (E_RNA) where: Base-Base interactions energy: -895.197 where: short stacking energy: -418.040 Base-Backbone interact. energy: -0.937 local terms energy: -455.526930 where: bonds (distance) C4'-P energy: -74.894 bonds (distance) P-C4' energy: -88.708 flat angles C4'-P-C4' energy: -88.102 flat angles P-C4'-P energy: -72.420 tors. eta vs tors. theta energy: -131.404 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1475.394376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.394376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.594376 (E_RNA) where: Base-Base interactions energy: -823.678 where: short stacking energy: -392.592 Base-Backbone interact. energy: -0.910 local terms energy: -451.006829 where: bonds (distance) C4'-P energy: -85.581 bonds (distance) P-C4' energy: -80.650 flat angles C4'-P-C4' energy: -99.064 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -126.923 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1427.749031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.749031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.149031 (E_RNA) where: Base-Base interactions energy: -815.375 where: short stacking energy: -390.514 Base-Backbone interact. energy: 2.223 local terms energy: -412.997103 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -83.419 flat angles C4'-P-C4' energy: -86.823 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -111.996 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1309.628724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.628724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.628724 (E_RNA) where: Base-Base interactions energy: -737.806 where: short stacking energy: -341.202 Base-Backbone interact. energy: 2.640 local terms energy: -376.462405 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -95.529 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1179.912109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.912109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.912109 (E_RNA) where: Base-Base interactions energy: -668.474 where: short stacking energy: -296.326 Base-Backbone interact. energy: -0.740 local terms energy: -348.697790 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -66.960 flat angles C4'-P-C4' energy: -90.717 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1065.320214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.320214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.720214 (E_RNA) where: Base-Base interactions energy: -585.360 where: short stacking energy: -265.412 Base-Backbone interact. energy: 1.016 local terms energy: -324.376697 where: bonds (distance) C4'-P energy: -75.707 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -987.241080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.241080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.641080 (E_RNA) where: Base-Base interactions energy: -505.141 where: short stacking energy: -232.347 Base-Backbone interact. energy: -0.944 local terms energy: -324.555792 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -80.050 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1654.396910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.396910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.196910 (E_RNA) where: Base-Base interactions energy: -990.232 where: short stacking energy: -439.308 Base-Backbone interact. energy: -2.419 local terms energy: -492.546514 where: bonds (distance) C4'-P energy: -86.545 bonds (distance) P-C4' energy: -84.775 flat angles C4'-P-C4' energy: -101.672 flat angles P-C4'-P energy: -73.905 tors. eta vs tors. theta energy: -145.649 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1677.243390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.243390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.643390 (E_RNA) where: Base-Base interactions energy: -980.032 where: short stacking energy: -467.718 Base-Backbone interact. energy: -1.365 local terms energy: -494.246592 where: bonds (distance) C4'-P energy: -83.815 bonds (distance) P-C4' energy: -85.944 flat angles C4'-P-C4' energy: -107.015 flat angles P-C4'-P energy: -71.094 tors. eta vs tors. theta energy: -146.379 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1607.403286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.403286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.003286 (E_RNA) where: Base-Base interactions energy: -958.640 where: short stacking energy: -447.197 Base-Backbone interact. energy: -1.590 local terms energy: -461.773781 where: bonds (distance) C4'-P energy: -79.194 bonds (distance) P-C4' energy: -73.275 flat angles C4'-P-C4' energy: -98.020 flat angles P-C4'-P energy: -72.558 tors. eta vs tors. theta energy: -138.726 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1515.533915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.533915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.733915 (E_RNA) where: Base-Base interactions energy: -898.525 where: short stacking energy: -422.191 Base-Backbone interact. energy: -0.049 local terms energy: -417.159693 where: bonds (distance) C4'-P energy: -70.387 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -91.894 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -125.573 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1539.724578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.724578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.524578 (E_RNA) where: Base-Base interactions energy: -916.790 where: short stacking energy: -420.514 Base-Backbone interact. energy: -1.023 local terms energy: -425.710810 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -91.955 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -137.224 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1406.398414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.398414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.198414 (E_RNA) where: Base-Base interactions energy: -807.784 where: short stacking energy: -385.265 Base-Backbone interact. energy: -0.921 local terms energy: -401.494025 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -76.847 flat angles C4'-P-C4' energy: -89.902 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -111.418 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1339.876941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.876941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.276941 (E_RNA) where: Base-Base interactions energy: -775.615 where: short stacking energy: -326.770 Base-Backbone interact. energy: -1.089 local terms energy: -370.573048 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1218.210901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.210901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.210901 (E_RNA) where: Base-Base interactions energy: -711.754 where: short stacking energy: -334.270 Base-Backbone interact. energy: 0.713 local terms energy: -345.169806 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -80.128 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -86.953 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1077.645056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.645056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.645056 (E_RNA) where: Base-Base interactions energy: -595.164 where: short stacking energy: -260.822 Base-Backbone interact. energy: -0.743 local terms energy: -319.737904 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -939.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.903634 (E_RNA) where: Base-Base interactions energy: -489.383 where: short stacking energy: -239.293 Base-Backbone interact. energy: 1.732 local terms energy: -306.253087 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -77.443 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: -145.800 (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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1679.984285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.984285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.584285 (E_RNA) where: Base-Base interactions energy: -990.553 where: short stacking energy: -465.272 Base-Backbone interact. energy: -0.641 local terms energy: -494.390133 where: bonds (distance) C4'-P energy: -86.313 bonds (distance) P-C4' energy: -80.363 flat angles C4'-P-C4' energy: -101.609 flat angles P-C4'-P energy: -74.209 tors. eta vs tors. theta energy: -151.896 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1623.992865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.992865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.192865 (E_RNA) where: Base-Base interactions energy: -974.019 where: short stacking energy: -457.223 Base-Backbone interact. energy: -0.341 local terms energy: -476.832091 where: bonds (distance) C4'-P energy: -90.398 bonds (distance) P-C4' energy: -86.063 flat angles C4'-P-C4' energy: -92.676 flat angles P-C4'-P energy: -69.746 tors. eta vs tors. theta energy: -137.950 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1618.025692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.025692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.025692 (E_RNA) where: Base-Base interactions energy: -944.863 where: short stacking energy: -449.645 Base-Backbone interact. energy: -0.089 local terms energy: -475.073946 where: bonds (distance) C4'-P energy: -90.004 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -99.532 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -140.281 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1525.394660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.394660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.394660 (E_RNA) where: Base-Base interactions energy: -913.380 where: short stacking energy: -418.232 Base-Backbone interact. energy: -1.745 local terms energy: -421.270199 where: bonds (distance) C4'-P energy: -78.595 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -89.271 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -124.205 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1452.176014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.176014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.776014 (E_RNA) where: Base-Base interactions energy: -832.861 where: short stacking energy: -396.944 Base-Backbone interact. energy: -0.924 local terms energy: -423.991414 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -76.974 flat angles C4'-P-C4' energy: -88.295 flat angles P-C4'-P energy: -60.717 tors. eta vs tors. theta energy: -123.197 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1392.753386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.753386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.153386 (E_RNA) where: Base-Base interactions energy: -799.836 where: short stacking energy: -383.936 Base-Backbone interact. energy: 0.790 local terms energy: -401.107522 where: bonds (distance) C4'-P energy: -75.665 bonds (distance) P-C4' energy: -79.377 flat angles C4'-P-C4' energy: -84.747 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -112.530 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1304.724520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.724520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.924520 (E_RNA) where: Base-Base interactions energy: -747.342 where: short stacking energy: -337.946 Base-Backbone interact. energy: -0.974 local terms energy: -365.607925 where: bonds (distance) C4'-P energy: -74.365 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -84.731 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -97.827 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1199.750297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.750297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.950297 (E_RNA) where: Base-Base interactions energy: -682.262 where: short stacking energy: -297.444 Base-Backbone interact. energy: -1.387 local terms energy: -352.301068 where: bonds (distance) C4'-P energy: -73.876 bonds (distance) P-C4' energy: -71.934 flat angles C4'-P-C4' energy: -79.848 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1082.096580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.096580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.296580 (E_RNA) where: Base-Base interactions energy: -599.345 where: short stacking energy: -274.550 Base-Backbone interact. energy: 3.631 local terms energy: -331.582160 where: bonds (distance) C4'-P energy: -75.549 bonds (distance) P-C4' energy: -71.956 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -885.968654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.968654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.968654 (E_RNA) where: Base-Base interactions energy: -456.589 where: short stacking energy: -222.506 Base-Backbone interact. energy: 3.180 local terms energy: -297.559703 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1676.948640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.948640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.748640 (E_RNA) where: Base-Base interactions energy: -1018.573 where: short stacking energy: -474.547 Base-Backbone interact. energy: -0.640 local terms energy: -461.536294 where: bonds (distance) C4'-P energy: -84.670 bonds (distance) P-C4' energy: -76.785 flat angles C4'-P-C4' energy: -96.239 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -143.215 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1620.515007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.515007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.715007 (E_RNA) where: Base-Base interactions energy: -970.484 where: short stacking energy: -453.833 Base-Backbone interact. energy: -0.113 local terms energy: -477.118218 where: bonds (distance) C4'-P energy: -88.660 bonds (distance) P-C4' energy: -83.406 flat angles C4'-P-C4' energy: -90.992 flat angles P-C4'-P energy: -63.155 tors. eta vs tors. theta energy: -150.905 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1604.328158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.328158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.928158 (E_RNA) where: Base-Base interactions energy: -942.825 where: short stacking energy: -437.430 Base-Backbone interact. energy: -0.545 local terms energy: -466.558355 where: bonds (distance) C4'-P energy: -73.352 bonds (distance) P-C4' energy: -88.920 flat angles C4'-P-C4' energy: -101.176 flat angles P-C4'-P energy: -65.077 tors. eta vs tors. theta energy: -138.033 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1515.081142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.081142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.481142 (E_RNA) where: Base-Base interactions energy: -893.651 where: short stacking energy: -397.790 Base-Backbone interact. energy: -0.267 local terms energy: -428.562716 where: bonds (distance) C4'-P energy: -74.976 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -91.950 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -119.126 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1480.836284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.836284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.436284 (E_RNA) where: Base-Base interactions energy: -852.966 where: short stacking energy: -398.215 Base-Backbone interact. energy: -0.711 local terms energy: -432.759077 where: bonds (distance) C4'-P energy: -81.654 bonds (distance) P-C4' energy: -82.455 flat angles C4'-P-C4' energy: -80.043 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -128.516 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1385.973760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.173760 (E_RNA) where: Base-Base interactions energy: -809.046 where: short stacking energy: -379.232 Base-Backbone interact. energy: -1.552 local terms energy: -375.575248 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -111.108 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1356.197702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.197702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.397702 (E_RNA) where: Base-Base interactions energy: -776.465 where: short stacking energy: -360.243 Base-Backbone interact. energy: -0.738 local terms energy: -388.193898 where: bonds (distance) C4'-P energy: -71.488 bonds (distance) P-C4' energy: -74.553 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1245.436255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.436255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.236255 (E_RNA) where: Base-Base interactions energy: -730.789 where: short stacking energy: -328.077 Base-Backbone interact. energy: -2.055 local terms energy: -352.392801 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -90.508 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1074.935406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.935406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.735406 (E_RNA) where: Base-Base interactions energy: -596.767 where: short stacking energy: -268.414 Base-Backbone interact. energy: -1.407 local terms energy: -316.560733 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -80.259 flat angles C4'-P-C4' energy: -80.451 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -877.575698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.575698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.575698 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -212.272 Base-Backbone interact. energy: -0.189 local terms energy: -307.296374 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -74.202 flat angles C4'-P-C4' energy: -76.641 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1689.779736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.779736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.779736 (E_RNA) where: Base-Base interactions energy: -1006.690 where: short stacking energy: -472.461 Base-Backbone interact. energy: -0.656 local terms energy: -484.433779 where: bonds (distance) C4'-P energy: -84.178 bonds (distance) P-C4' energy: -90.178 flat angles C4'-P-C4' energy: -91.242 flat angles P-C4'-P energy: -74.850 tors. eta vs tors. theta energy: -143.987 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1637.835256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.835256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.635256 (E_RNA) where: Base-Base interactions energy: -978.434 where: short stacking energy: -462.232 Base-Backbone interact. energy: -0.585 local terms energy: -480.616101 where: bonds (distance) C4'-P energy: -90.843 bonds (distance) P-C4' energy: -83.218 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -147.289 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1593.472399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.472399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.472399 (E_RNA) where: Base-Base interactions energy: -917.992 where: short stacking energy: -431.333 Base-Backbone interact. energy: -2.357 local terms energy: -475.123465 where: bonds (distance) C4'-P energy: -87.647 bonds (distance) P-C4' energy: -94.212 flat angles C4'-P-C4' energy: -91.578 flat angles P-C4'-P energy: -67.732 tors. eta vs tors. theta energy: -133.954 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1528.701746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.701746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.301746 (E_RNA) where: Base-Base interactions energy: -898.097 where: short stacking energy: -380.835 Base-Backbone interact. energy: -0.805 local terms energy: -444.400048 where: bonds (distance) C4'-P energy: -83.400 bonds (distance) P-C4' energy: -92.943 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -61.557 tors. eta vs tors. theta energy: -120.097 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1514.181813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.181813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.381813 (E_RNA) where: Base-Base interactions energy: -893.977 where: short stacking energy: -411.495 Base-Backbone interact. energy: -2.715 local terms energy: -417.688975 where: bonds (distance) C4'-P energy: -81.407 bonds (distance) P-C4' energy: -68.596 flat angles C4'-P-C4' energy: -83.850 flat angles P-C4'-P energy: -60.264 tors. eta vs tors. theta energy: -123.571 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1398.882055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.882055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.482055 (E_RNA) where: Base-Base interactions energy: -829.577 where: short stacking energy: -373.878 Base-Backbone interact. energy: 4.232 local terms energy: -379.136826 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -88.420 flat angles P-C4'-P energy: -58.931 tors. eta vs tors. theta energy: -103.804 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1370.306838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.306838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.106838 (E_RNA) where: Base-Base interactions energy: -785.258 where: short stacking energy: -363.592 Base-Backbone interact. energy: 1.467 local terms energy: -390.315076 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -90.650 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -97.294 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1218.158389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.158389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.558389 (E_RNA) where: Base-Base interactions energy: -692.788 where: short stacking energy: -320.400 Base-Backbone interact. energy: 0.791 local terms energy: -360.560699 where: bonds (distance) C4'-P energy: -67.587 bonds (distance) P-C4' energy: -83.890 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1073.019437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.619437 (E_RNA) where: Base-Base interactions energy: -594.222 where: short stacking energy: -277.030 Base-Backbone interact. energy: 2.848 local terms energy: -323.245450 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -72.409 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -918.693008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.693008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.693008 (E_RNA) where: Base-Base interactions energy: -476.356 where: short stacking energy: -236.016 Base-Backbone interact. energy: 0.966 local terms energy: -299.302759 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1679.797161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.797161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.597161 (E_RNA) where: Base-Base interactions energy: -998.742 where: short stacking energy: -449.409 Base-Backbone interact. energy: -1.347 local terms energy: -483.508393 where: bonds (distance) C4'-P energy: -86.619 bonds (distance) P-C4' energy: -79.877 flat angles C4'-P-C4' energy: -101.329 flat angles P-C4'-P energy: -75.320 tors. eta vs tors. theta energy: -140.363 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1630.927010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.927010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.927010 (E_RNA) where: Base-Base interactions energy: -987.295 where: short stacking energy: -458.914 Base-Backbone interact. energy: -0.195 local terms energy: -472.436584 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -82.850 flat angles C4'-P-C4' energy: -97.193 flat angles P-C4'-P energy: -68.847 tors. eta vs tors. theta energy: -154.170 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1583.760259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.760259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.960259 (E_RNA) where: Base-Base interactions energy: -916.080 where: short stacking energy: -430.097 Base-Backbone interact. energy: -3.058 local terms energy: -464.822105 where: bonds (distance) C4'-P energy: -88.622 bonds (distance) P-C4' energy: -80.678 flat angles C4'-P-C4' energy: -95.664 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -135.930 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1548.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.917985 (E_RNA) where: Base-Base interactions energy: -926.033 where: short stacking energy: -426.305 Base-Backbone interact. energy: -1.115 local terms energy: -428.770347 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -88.118 flat angles P-C4'-P energy: -60.495 tors. eta vs tors. theta energy: -130.200 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1516.544947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.544947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.144947 (E_RNA) where: Base-Base interactions energy: -913.587 where: short stacking energy: -422.671 Base-Backbone interact. energy: -0.250 local terms energy: -408.307935 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -76.881 flat angles C4'-P-C4' energy: -85.999 flat angles P-C4'-P energy: -57.587 tors. eta vs tors. theta energy: -118.094 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1420.855157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.855157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.455157 (E_RNA) where: Base-Base interactions energy: -838.838 where: short stacking energy: -372.036 Base-Backbone interact. energy: -3.307 local terms energy: -384.310148 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -90.981 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -117.912 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1363.782052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.782052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.182052 (E_RNA) where: Base-Base interactions energy: -774.308 where: short stacking energy: -349.300 Base-Backbone interact. energy: -1.432 local terms energy: -386.441265 where: bonds (distance) C4'-P energy: -62.359 bonds (distance) P-C4' energy: -85.730 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -104.733 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1212.753046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.753046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.953046 (E_RNA) where: Base-Base interactions energy: -693.184 where: short stacking energy: -294.112 Base-Backbone interact. energy: -1.785 local terms energy: -353.984309 where: bonds (distance) C4'-P energy: -76.709 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -89.266 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1062.969620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.969620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.969620 (E_RNA) where: Base-Base interactions energy: -578.303 where: short stacking energy: -271.530 Base-Backbone interact. energy: -0.258 local terms energy: -322.408735 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -85.949 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -56.876 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -933.919270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.919270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.119270 (E_RNA) where: Base-Base interactions energy: -500.487 where: short stacking energy: -245.672 Base-Backbone interact. energy: -1.233 local terms energy: -277.398809 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1688.656831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.656831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.256831 (E_RNA) where: Base-Base interactions energy: -1002.916 where: short stacking energy: -459.892 Base-Backbone interact. energy: -0.633 local terms energy: -490.708002 where: bonds (distance) C4'-P energy: -85.534 bonds (distance) P-C4' energy: -91.702 flat angles C4'-P-C4' energy: -98.373 flat angles P-C4'-P energy: -67.466 tors. eta vs tors. theta energy: -147.633 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1635.527344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.527344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.327344 (E_RNA) where: Base-Base interactions energy: -986.634 where: short stacking energy: -468.422 Base-Backbone interact. energy: -0.577 local terms energy: -470.115936 where: bonds (distance) C4'-P energy: -92.051 bonds (distance) P-C4' energy: -73.424 flat angles C4'-P-C4' energy: -92.660 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -145.392 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1593.533340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.933340 (E_RNA) where: Base-Base interactions energy: -936.726 where: short stacking energy: -438.781 Base-Backbone interact. energy: -0.310 local terms energy: -454.896913 where: bonds (distance) C4'-P energy: -75.611 bonds (distance) P-C4' energy: -82.936 flat angles C4'-P-C4' energy: -101.201 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -136.523 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1541.741859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.741859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.141859 (E_RNA) where: Base-Base interactions energy: -897.500 where: short stacking energy: -409.770 Base-Backbone interact. energy: -1.282 local terms energy: -441.360210 where: bonds (distance) C4'-P energy: -84.224 bonds (distance) P-C4' energy: -84.317 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -130.024 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1504.422845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.422845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.422845 (E_RNA) where: Base-Base interactions energy: -886.568 where: short stacking energy: -424.989 Base-Backbone interact. energy: 0.542 local terms energy: -420.396888 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -71.084 flat angles C4'-P-C4' energy: -92.926 flat angles P-C4'-P energy: -63.690 tors. eta vs tors. theta energy: -126.786 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1410.565102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.565102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.365102 (E_RNA) where: Base-Base interactions energy: -825.769 where: short stacking energy: -377.738 Base-Backbone interact. energy: -0.191 local terms energy: -397.405863 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -82.428 flat angles C4'-P-C4' energy: -84.176 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -112.749 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1358.221266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.221266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.221266 (E_RNA) where: Base-Base interactions energy: -787.208 where: short stacking energy: -348.852 Base-Backbone interact. energy: 1.727 local terms energy: -374.739865 where: bonds (distance) C4'-P energy: -84.938 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -99.324 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1234.590834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.590834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.190834 (E_RNA) where: Base-Base interactions energy: -716.738 where: short stacking energy: -323.157 Base-Backbone interact. energy: -0.281 local terms energy: -350.171833 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -78.241 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1057.413610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.413610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.613610 (E_RNA) where: Base-Base interactions energy: -569.391 where: short stacking energy: -258.469 Base-Backbone interact. energy: -1.176 local terms energy: -323.046396 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -920.255623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.255623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.255623 (E_RNA) where: Base-Base interactions energy: -474.578 where: short stacking energy: -229.386 Base-Backbone interact. energy: -2.467 local terms energy: -299.210720 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -82.610 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1702.425664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.425664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.825664 (E_RNA) where: Base-Base interactions energy: -1007.323 where: short stacking energy: -464.794 Base-Backbone interact. energy: -0.810 local terms energy: -492.693276 where: bonds (distance) C4'-P energy: -86.164 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -106.209 flat angles P-C4'-P energy: -69.531 tors. eta vs tors. theta energy: -156.116 Dist. restrs. and SS energy: -201.600 (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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1620.121726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.121726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.521726 (E_RNA) where: Base-Base interactions energy: -959.972 where: short stacking energy: -464.526 Base-Backbone interact. energy: -1.658 local terms energy: -465.892074 where: bonds (distance) C4'-P energy: -85.906 bonds (distance) P-C4' energy: -85.613 flat angles C4'-P-C4' energy: -99.469 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -136.121 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1595.689758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.689758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.489758 (E_RNA) where: Base-Base interactions energy: -968.127 where: short stacking energy: -445.382 Base-Backbone interact. energy: -1.118 local terms energy: -457.245046 where: bonds (distance) C4'-P energy: -80.267 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -58.816 tors. eta vs tors. theta energy: -150.177 Dist. restrs. and SS energy: -169.200 (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: 397 Temperature: 1.050000 Total energy: -1550.385887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.385887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.185887 (E_RNA) where: Base-Base interactions energy: -912.499 where: short stacking energy: -425.271 Base-Backbone interact. energy: -1.349 local terms energy: -440.337772 where: bonds (distance) C4'-P energy: -71.709 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -104.295 flat angles P-C4'-P energy: -63.222 tors. eta vs tors. theta energy: -117.006 Dist. restrs. and SS energy: -196.200 (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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1516.104203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.104203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.904203 (E_RNA) where: Base-Base interactions energy: -882.744 where: short stacking energy: -419.361 Base-Backbone interact. energy: 0.208 local terms energy: -437.368210 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -83.800 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -129.106 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1458.931605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.931605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.131605 (E_RNA) where: Base-Base interactions energy: -840.718 where: short stacking energy: -390.460 Base-Backbone interact. energy: -0.016 local terms energy: -418.397429 where: bonds (distance) C4'-P energy: -69.874 bonds (distance) P-C4' energy: -69.854 flat angles C4'-P-C4' energy: -92.771 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -129.179 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1367.370170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.370170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.170170 (E_RNA) where: Base-Base interactions energy: -800.348 where: short stacking energy: -373.805 Base-Backbone interact. energy: -2.027 local terms energy: -377.794743 where: bonds (distance) C4'-P energy: -64.780 bonds (distance) P-C4' energy: -80.676 flat angles C4'-P-C4' energy: -81.246 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -104.894 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1274.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.929861 (E_RNA) where: Base-Base interactions energy: -773.827 where: short stacking energy: -354.380 Base-Backbone interact. energy: -1.782 local terms energy: -333.320999 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -80.775 flat angles P-C4'-P energy: -50.034 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1033.838775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.838775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.638775 (E_RNA) where: Base-Base interactions energy: -555.279 where: short stacking energy: -258.638 Base-Backbone interact. energy: -1.710 local terms energy: -316.649617 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -77.267 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -952.977494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.977494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.177494 (E_RNA) where: Base-Base interactions energy: -491.070 where: short stacking energy: -257.002 Base-Backbone interact. energy: 0.631 local terms energy: -316.738782 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -75.713 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: -145.800 (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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1703.301173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.301173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.501173 (E_RNA) where: Base-Base interactions energy: -1000.601 where: short stacking energy: -468.402 Base-Backbone interact. energy: -0.203 local terms energy: -502.696812 where: bonds (distance) C4'-P energy: -97.438 bonds (distance) P-C4' energy: -85.071 flat angles C4'-P-C4' energy: -104.534 flat angles P-C4'-P energy: -62.038 tors. eta vs tors. theta energy: -153.615 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1599.718288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.718288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.518288 (E_RNA) where: Base-Base interactions energy: -933.578 where: short stacking energy: -444.678 Base-Backbone interact. energy: -1.462 local terms energy: -468.479142 where: bonds (distance) C4'-P energy: -85.310 bonds (distance) P-C4' energy: -86.467 flat angles C4'-P-C4' energy: -84.074 flat angles P-C4'-P energy: -73.470 tors. eta vs tors. theta energy: -139.158 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1581.963957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.963957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.763957 (E_RNA) where: Base-Base interactions energy: -957.686 where: short stacking energy: -443.375 Base-Backbone interact. energy: -1.740 local terms energy: -453.337883 where: bonds (distance) C4'-P energy: -78.224 bonds (distance) P-C4' energy: -87.424 flat angles C4'-P-C4' energy: -89.231 flat angles P-C4'-P energy: -62.360 tors. eta vs tors. theta energy: -136.100 Dist. restrs. and SS energy: -169.200 (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: 398 Temperature: 1.050000 Total energy: -1527.540101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.540101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.740101 (E_RNA) where: Base-Base interactions energy: -905.114 where: short stacking energy: -415.746 Base-Backbone interact. energy: -0.591 local terms energy: -422.034975 where: bonds (distance) C4'-P energy: -68.016 bonds (distance) P-C4' energy: -74.478 flat angles C4'-P-C4' energy: -86.064 flat angles P-C4'-P energy: -64.062 tors. eta vs tors. theta energy: -129.414 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1515.364127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.364127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.364127 (E_RNA) where: Base-Base interactions energy: -888.099 where: short stacking energy: -411.219 Base-Backbone interact. energy: -2.514 local terms energy: -426.751273 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -97.344 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -133.456 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1410.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.722797 (E_RNA) where: Base-Base interactions energy: -806.663 where: short stacking energy: -372.446 Base-Backbone interact. energy: -0.612 local terms energy: -408.447652 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -89.584 flat angles P-C4'-P energy: -58.881 tors. eta vs tors. theta energy: -117.906 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1343.949903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.949903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.149903 (E_RNA) where: Base-Base interactions energy: -777.287 where: short stacking energy: -359.662 Base-Backbone interact. energy: -0.120 local terms energy: -366.742322 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -82.735 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -103.029 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1255.645761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.645761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.845761 (E_RNA) where: Base-Base interactions energy: -754.520 where: short stacking energy: -305.229 Base-Backbone interact. energy: 5.111 local terms energy: -342.436144 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -52.105 tors. eta vs tors. theta energy: -82.798 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1046.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.872548 (E_RNA) where: Base-Base interactions energy: -564.181 where: short stacking energy: -278.795 Base-Backbone interact. energy: -0.288 local terms energy: -327.404324 where: bonds (distance) C4'-P energy: -76.834 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -952.477949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.477949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.677949 (E_RNA) where: Base-Base interactions energy: -504.534 where: short stacking energy: -234.362 Base-Backbone interact. energy: 3.740 local terms energy: -305.884636 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: -145.800 (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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1685.541154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.541154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.941154 (E_RNA) where: Base-Base interactions energy: -992.566 where: short stacking energy: -469.835 Base-Backbone interact. energy: -1.498 local terms energy: -489.877507 where: bonds (distance) C4'-P energy: -86.744 bonds (distance) P-C4' energy: -93.861 flat angles C4'-P-C4' energy: -103.305 flat angles P-C4'-P energy: -62.301 tors. eta vs tors. theta energy: -143.666 Dist. restrs. and SS energy: -201.600 (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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1610.183046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.183046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.183046 (E_RNA) where: Base-Base interactions energy: -940.642 where: short stacking energy: -448.623 Base-Backbone interact. energy: -0.763 local terms energy: -470.777202 where: bonds (distance) C4'-P energy: -77.606 bonds (distance) P-C4' energy: -84.436 flat angles C4'-P-C4' energy: -97.061 flat angles P-C4'-P energy: -72.102 tors. eta vs tors. theta energy: -139.573 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1596.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.774358 (E_RNA) where: Base-Base interactions energy: -956.086 where: short stacking energy: -438.132 Base-Backbone interact. energy: -1.341 local terms energy: -464.347748 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -84.164 flat angles C4'-P-C4' energy: -96.890 flat angles P-C4'-P energy: -63.184 tors. eta vs tors. theta energy: -144.304 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1538.081395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.081395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.881395 (E_RNA) where: Base-Base interactions energy: -890.061 where: short stacking energy: -439.753 Base-Backbone interact. energy: -1.492 local terms energy: -450.328378 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -77.318 flat angles C4'-P-C4' energy: -94.505 flat angles P-C4'-P energy: -69.927 tors. eta vs tors. theta energy: -136.369 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1495.309482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.309482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.509482 (E_RNA) where: Base-Base interactions energy: -874.937 where: short stacking energy: -400.752 Base-Backbone interact. energy: 2.406 local terms energy: -431.978745 where: bonds (distance) C4'-P energy: -80.817 bonds (distance) P-C4' energy: -83.006 flat angles C4'-P-C4' energy: -97.610 flat angles P-C4'-P energy: -61.537 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1419.989845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.989845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.789845 (E_RNA) where: Base-Base interactions energy: -866.163 where: short stacking energy: -395.964 Base-Backbone interact. energy: -1.354 local terms energy: -365.272428 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -88.023 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -106.195 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1378.998036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.998036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.998036 (E_RNA) where: Base-Base interactions energy: -776.006 where: short stacking energy: -348.070 Base-Backbone interact. energy: -1.288 local terms energy: -403.703999 where: bonds (distance) C4'-P energy: -86.815 bonds (distance) P-C4' energy: -82.837 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -111.680 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1269.376207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.376207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.176207 (E_RNA) where: Base-Base interactions energy: -737.113 where: short stacking energy: -316.912 Base-Backbone interact. energy: -0.760 local terms energy: -371.302800 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -89.649 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1009.155433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.155433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.955433 (E_RNA) where: Base-Base interactions energy: -546.555 where: short stacking energy: -240.529 Base-Backbone interact. energy: -0.835 local terms energy: -301.564768 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -926.812571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.812571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.212571 (E_RNA) where: Base-Base interactions energy: -463.758 where: short stacking energy: -213.625 Base-Backbone interact. energy: -2.714 local terms energy: -303.740848 where: bonds (distance) C4'-P energy: -74.145 bonds (distance) P-C4' energy: -70.391 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1678.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.620327 (E_RNA) where: Base-Base interactions energy: -998.920 where: short stacking energy: -479.749 Base-Backbone interact. energy: -0.713 local terms energy: -483.986788 where: bonds (distance) C4'-P energy: -83.705 bonds (distance) P-C4' energy: -86.314 flat angles C4'-P-C4' energy: -96.872 flat angles P-C4'-P energy: -68.581 tors. eta vs tors. theta energy: -148.516 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1609.447200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.447200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.847200 (E_RNA) where: Base-Base interactions energy: -940.936 where: short stacking energy: -449.721 Base-Backbone interact. energy: -2.015 local terms energy: -464.896038 where: bonds (distance) C4'-P energy: -77.628 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -94.313 flat angles P-C4'-P energy: -73.915 tors. eta vs tors. theta energy: -140.227 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1618.119827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.119827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.119827 (E_RNA) where: Base-Base interactions energy: -990.048 where: short stacking energy: -467.073 Base-Backbone interact. energy: -1.141 local terms energy: -455.931354 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -90.227 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -150.800 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1542.148142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.148142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.348142 (E_RNA) where: Base-Base interactions energy: -911.880 where: short stacking energy: -423.656 Base-Backbone interact. energy: -0.824 local terms energy: -438.643152 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -88.414 flat angles C4'-P-C4' energy: -86.642 flat angles P-C4'-P energy: -57.457 tors. eta vs tors. theta energy: -127.673 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1472.073498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.073498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.873498 (E_RNA) where: Base-Base interactions energy: -863.066 where: short stacking energy: -388.774 Base-Backbone interact. energy: -0.109 local terms energy: -421.698487 where: bonds (distance) C4'-P energy: -87.276 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -61.701 tors. eta vs tors. theta energy: -119.203 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1436.711227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.711227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.511227 (E_RNA) where: Base-Base interactions energy: -836.645 where: short stacking energy: -370.793 Base-Backbone interact. energy: -1.322 local terms energy: -402.544745 where: bonds (distance) C4'-P energy: -76.583 bonds (distance) P-C4' energy: -80.293 flat angles C4'-P-C4' energy: -82.729 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -104.361 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1383.699505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.699505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.499505 (E_RNA) where: Base-Base interactions energy: -798.816 where: short stacking energy: -365.759 Base-Backbone interact. energy: -0.255 local terms energy: -397.428000 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -81.423 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -115.057 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1255.326356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.326356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.326356 (E_RNA) where: Base-Base interactions energy: -753.043 where: short stacking energy: -316.434 Base-Backbone interact. energy: -0.680 local terms energy: -348.603411 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1012.904175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.904175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.704175 (E_RNA) where: Base-Base interactions energy: -538.096 where: short stacking energy: -257.042 Base-Backbone interact. energy: 1.788 local terms energy: -316.395979 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -77.318 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -931.516256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.516256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.316256 (E_RNA) where: Base-Base interactions energy: -505.217 where: short stacking energy: -246.363 Base-Backbone interact. energy: 2.965 local terms energy: -287.063795 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -70.488 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -51.228 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1713.984479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.984479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.384479 (E_RNA) where: Base-Base interactions energy: -1016.153 where: short stacking energy: -479.275 Base-Backbone interact. energy: 1.946 local terms energy: -498.177578 where: bonds (distance) C4'-P energy: -91.708 bonds (distance) P-C4' energy: -83.606 flat angles C4'-P-C4' energy: -106.684 flat angles P-C4'-P energy: -66.055 tors. eta vs tors. theta energy: -150.124 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1628.825399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.825399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.225399 (E_RNA) where: Base-Base interactions energy: -962.362 where: short stacking energy: -466.989 Base-Backbone interact. energy: -2.253 local terms energy: -489.610335 where: bonds (distance) C4'-P energy: -80.503 bonds (distance) P-C4' energy: -89.742 flat angles C4'-P-C4' energy: -106.752 flat angles P-C4'-P energy: -63.643 tors. eta vs tors. theta energy: -148.970 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1567.760578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.760578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.360578 (E_RNA) where: Base-Base interactions energy: -932.973 where: short stacking energy: -445.590 Base-Backbone interact. energy: -0.319 local terms energy: -440.068471 where: bonds (distance) C4'-P energy: -75.234 bonds (distance) P-C4' energy: -83.561 flat angles C4'-P-C4' energy: -88.871 flat angles P-C4'-P energy: -64.240 tors. eta vs tors. theta energy: -128.162 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1554.226827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.226827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.026827 (E_RNA) where: Base-Base interactions energy: -929.122 where: short stacking energy: -430.904 Base-Backbone interact. energy: -0.526 local terms energy: -428.378873 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -91.409 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -134.520 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1528.811329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.811329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.611329 (E_RNA) where: Base-Base interactions energy: -911.332 where: short stacking energy: -398.521 Base-Backbone interact. energy: 0.112 local terms energy: -421.390508 where: bonds (distance) C4'-P energy: -72.745 bonds (distance) P-C4' energy: -75.494 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -133.732 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1434.393343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.393343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.793343 (E_RNA) where: Base-Base interactions energy: -840.117 where: short stacking energy: -381.701 Base-Backbone interact. energy: -0.956 local terms energy: -400.719957 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -92.551 flat angles C4'-P-C4' energy: -80.886 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -117.827 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1399.517526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.517526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.517526 (E_RNA) where: Base-Base interactions energy: -806.853 where: short stacking energy: -368.532 Base-Backbone interact. energy: -0.674 local terms energy: -393.991021 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -92.853 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -117.248 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1264.281672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.281672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.481672 (E_RNA) where: Base-Base interactions energy: -749.654 where: short stacking energy: -338.374 Base-Backbone interact. energy: -1.379 local terms energy: -349.448549 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -78.856 flat angles C4'-P-C4' energy: -81.009 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1008.094593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.094593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.294593 (E_RNA) where: Base-Base interactions energy: -533.748 where: short stacking energy: -244.155 Base-Backbone interact. energy: 0.012 local terms energy: -319.559204 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -69.915 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -905.261490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.261490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.861490 (E_RNA) where: Base-Base interactions energy: -466.465 where: short stacking energy: -203.446 Base-Backbone interact. energy: 1.539 local terms energy: -290.934999 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1697.473051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.473051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.473051 (E_RNA) where: Base-Base interactions energy: -1012.381 where: short stacking energy: -470.158 Base-Backbone interact. energy: -1.691 local terms energy: -485.401513 where: bonds (distance) C4'-P energy: -80.759 bonds (distance) P-C4' energy: -96.016 flat angles C4'-P-C4' energy: -97.054 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -148.993 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1629.690434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.690434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.890434 (E_RNA) where: Base-Base interactions energy: -991.973 where: short stacking energy: -436.969 Base-Backbone interact. energy: 1.136 local terms energy: -466.054175 where: bonds (distance) C4'-P energy: -82.220 bonds (distance) P-C4' energy: -75.727 flat angles C4'-P-C4' energy: -97.588 flat angles P-C4'-P energy: -64.258 tors. eta vs tors. theta energy: -146.262 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1553.869258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.869258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.869258 (E_RNA) where: Base-Base interactions energy: -906.462 where: short stacking energy: -422.549 Base-Backbone interact. energy: -0.647 local terms energy: -448.760038 where: bonds (distance) C4'-P energy: -72.321 bonds (distance) P-C4' energy: -80.983 flat angles C4'-P-C4' energy: -97.978 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -130.854 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1569.248047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.248047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.448047 (E_RNA) where: Base-Base interactions energy: -932.023 where: short stacking energy: -436.862 Base-Backbone interact. energy: -1.337 local terms energy: -436.088199 where: bonds (distance) C4'-P energy: -69.297 bonds (distance) P-C4' energy: -80.394 flat angles C4'-P-C4' energy: -93.391 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -133.240 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1530.792175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.792175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.592175 (E_RNA) where: Base-Base interactions energy: -917.730 where: short stacking energy: -414.545 Base-Backbone interact. energy: -1.064 local terms energy: -415.797662 where: bonds (distance) C4'-P energy: -74.393 bonds (distance) P-C4' energy: -71.674 flat angles C4'-P-C4' energy: -87.193 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -121.623 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1437.632345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.632345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.032345 (E_RNA) where: Base-Base interactions energy: -863.418 where: short stacking energy: -387.950 Base-Backbone interact. energy: -0.261 local terms energy: -381.353171 where: bonds (distance) C4'-P energy: -67.254 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -81.541 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -109.835 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1390.317021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.317021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.717021 (E_RNA) where: Base-Base interactions energy: -791.579 where: short stacking energy: -361.138 Base-Backbone interact. energy: -2.784 local terms energy: -403.353420 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -86.282 flat angles C4'-P-C4' energy: -86.771 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -117.541 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1243.248878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.248878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.248878 (E_RNA) where: Base-Base interactions energy: -737.811 where: short stacking energy: -314.868 Base-Backbone interact. energy: 3.757 local terms energy: -347.195576 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -83.238 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -81.343 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1032.604585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.604585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.804585 (E_RNA) where: Base-Base interactions energy: -547.196 where: short stacking energy: -264.471 Base-Backbone interact. energy: 0.009 local terms energy: -330.617074 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -80.917 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -960.300765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.300765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.900765 (E_RNA) where: Base-Base interactions energy: -505.067 where: short stacking energy: -232.498 Base-Backbone interact. energy: 0.258 local terms energy: -297.091605 where: bonds (distance) C4'-P energy: -83.277 bonds (distance) P-C4' energy: -78.631 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1686.082294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.082294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.082294 (E_RNA) where: Base-Base interactions energy: -1009.870 where: short stacking energy: -467.894 Base-Backbone interact. energy: 1.178 local terms energy: -479.389721 where: bonds (distance) C4'-P energy: -91.320 bonds (distance) P-C4' energy: -76.638 flat angles C4'-P-C4' energy: -99.610 flat angles P-C4'-P energy: -60.631 tors. eta vs tors. theta energy: -151.190 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1603.429131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.429131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.829131 (E_RNA) where: Base-Base interactions energy: -947.863 where: short stacking energy: -463.810 Base-Backbone interact. energy: -0.777 local terms energy: -453.189220 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -73.498 flat angles C4'-P-C4' energy: -99.350 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -135.729 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1607.439534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.439534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.639534 (E_RNA) where: Base-Base interactions energy: -951.510 where: short stacking energy: -425.015 Base-Backbone interact. energy: -1.612 local terms energy: -481.518038 where: bonds (distance) C4'-P energy: -86.411 bonds (distance) P-C4' energy: -91.782 flat angles C4'-P-C4' energy: -98.075 flat angles P-C4'-P energy: -69.169 tors. eta vs tors. theta energy: -136.081 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1521.764481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.764481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.764481 (E_RNA) where: Base-Base interactions energy: -862.267 where: short stacking energy: -412.389 Base-Backbone interact. energy: -1.352 local terms energy: -460.145407 where: bonds (distance) C4'-P energy: -87.645 bonds (distance) P-C4' energy: -86.692 flat angles C4'-P-C4' energy: -91.797 flat angles P-C4'-P energy: -62.216 tors. eta vs tors. theta energy: -131.796 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1514.975195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.975195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.975195 (E_RNA) where: Base-Base interactions energy: -904.011 where: short stacking energy: -431.643 Base-Backbone interact. energy: -1.315 local terms energy: -411.649704 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -94.172 flat angles P-C4'-P energy: -55.947 tors. eta vs tors. theta energy: -123.104 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1380.497382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.497382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.097382 (E_RNA) where: Base-Base interactions energy: -786.636 where: short stacking energy: -373.967 Base-Backbone interact. energy: -2.327 local terms energy: -397.133893 where: bonds (distance) C4'-P energy: -85.976 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -73.299 flat angles P-C4'-P energy: -60.227 tors. eta vs tors. theta energy: -110.101 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1436.163033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.163033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.163033 (E_RNA) where: Base-Base interactions energy: -841.911 where: short stacking energy: -381.427 Base-Backbone interact. energy: 1.699 local terms energy: -397.951412 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -85.561 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -123.053 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1270.433207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.433207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.633207 (E_RNA) where: Base-Base interactions energy: -749.063 where: short stacking energy: -326.814 Base-Backbone interact. energy: 0.127 local terms energy: -366.696638 where: bonds (distance) C4'-P energy: -84.993 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -74.486 flat angles P-C4'-P energy: -51.805 tors. eta vs tors. theta energy: -83.312 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -990.811509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.811509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.611509 (E_RNA) where: Base-Base interactions energy: -504.286 where: short stacking energy: -245.225 Base-Backbone interact. energy: 0.250 local terms energy: -326.575652 where: bonds (distance) C4'-P energy: -72.071 bonds (distance) P-C4' energy: -77.157 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -971.782981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.782981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.582981 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -241.998 Base-Backbone interact. energy: -2.183 local terms energy: -285.944061 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1685.186615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.186615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.986615 (E_RNA) where: Base-Base interactions energy: -1005.595 where: short stacking energy: -471.742 Base-Backbone interact. energy: -1.319 local terms energy: -482.073277 where: bonds (distance) C4'-P energy: -94.906 bonds (distance) P-C4' energy: -83.300 flat angles C4'-P-C4' energy: -90.975 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -143.663 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1581.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.420588 (E_RNA) where: Base-Base interactions energy: -934.410 where: short stacking energy: -447.965 Base-Backbone interact. energy: -1.070 local terms energy: -449.940422 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -82.601 flat angles C4'-P-C4' energy: -96.412 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -135.130 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1532.689561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.689561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.689561 (E_RNA) where: Base-Base interactions energy: -877.315 where: short stacking energy: -417.079 Base-Backbone interact. energy: -0.531 local terms energy: -456.842831 where: bonds (distance) C4'-P energy: -82.185 bonds (distance) P-C4' energy: -83.357 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -60.445 tors. eta vs tors. theta energy: -135.336 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1593.988327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.988327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.988327 (E_RNA) where: Base-Base interactions energy: -964.351 where: short stacking energy: -428.033 Base-Backbone interact. energy: 0.189 local terms energy: -458.826123 where: bonds (distance) C4'-P energy: -84.972 bonds (distance) P-C4' energy: -81.050 flat angles C4'-P-C4' energy: -85.903 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -148.750 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1522.303573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.303573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.303573 (E_RNA) where: Base-Base interactions energy: -889.391 where: short stacking energy: -407.619 Base-Backbone interact. energy: -2.615 local terms energy: -441.296745 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -92.393 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -61.707 tors. eta vs tors. theta energy: -122.806 Dist. restrs. and SS energy: -189.000 (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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1407.935418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.935418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.135418 (E_RNA) where: Base-Base interactions energy: -801.042 where: short stacking energy: -370.986 Base-Backbone interact. energy: 0.046 local terms energy: -407.139389 where: bonds (distance) C4'-P energy: -89.610 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -112.495 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1415.032233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.032233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.232233 (E_RNA) where: Base-Base interactions energy: -797.250 where: short stacking energy: -349.210 Base-Backbone interact. energy: -1.464 local terms energy: -416.517274 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -83.123 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -114.933 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1270.131061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.131061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.731061 (E_RNA) where: Base-Base interactions energy: -739.700 where: short stacking energy: -332.374 Base-Backbone interact. energy: -1.440 local terms energy: -370.590749 where: bonds (distance) C4'-P energy: -82.574 bonds (distance) P-C4' energy: -79.226 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -89.796 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -952.213270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.813270 (E_RNA) where: Base-Base interactions energy: -510.580 where: short stacking energy: -247.576 Base-Backbone interact. energy: -0.886 local terms energy: -300.346854 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -994.397672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.397672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.797672 (E_RNA) where: Base-Base interactions energy: -509.450 where: short stacking energy: -244.329 Base-Backbone interact. energy: -0.792 local terms energy: -327.555414 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -79.035 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1687.898247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.898247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.898247 (E_RNA) where: Base-Base interactions energy: -1007.402 where: short stacking energy: -470.501 Base-Backbone interact. energy: -0.029 local terms energy: -482.467223 where: bonds (distance) C4'-P energy: -86.202 bonds (distance) P-C4' energy: -81.448 flat angles C4'-P-C4' energy: -93.565 flat angles P-C4'-P energy: -74.544 tors. eta vs tors. theta energy: -146.707 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1602.828827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.828827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.428827 (E_RNA) where: Base-Base interactions energy: -946.872 where: short stacking energy: -438.344 Base-Backbone interact. energy: -0.507 local terms energy: -461.049800 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -85.789 flat angles C4'-P-C4' energy: -102.934 flat angles P-C4'-P energy: -62.008 tors. eta vs tors. theta energy: -139.771 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1593.932139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.932139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.532139 (E_RNA) where: Base-Base interactions energy: -943.967 where: short stacking energy: -459.220 Base-Backbone interact. energy: 1.712 local terms energy: -457.276915 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -80.841 flat angles C4'-P-C4' energy: -96.057 flat angles P-C4'-P energy: -67.622 tors. eta vs tors. theta energy: -141.488 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1564.679353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.679353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.879353 (E_RNA) where: Base-Base interactions energy: -952.561 where: short stacking energy: -440.155 Base-Backbone interact. energy: 0.056 local terms energy: -439.374329 where: bonds (distance) C4'-P energy: -90.949 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -97.528 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -139.211 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1512.757047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.757047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.757047 (E_RNA) where: Base-Base interactions energy: -881.696 where: short stacking energy: -394.312 Base-Backbone interact. energy: -1.834 local terms energy: -431.227390 where: bonds (distance) C4'-P energy: -78.134 bonds (distance) P-C4' energy: -74.952 flat angles C4'-P-C4' energy: -92.447 flat angles P-C4'-P energy: -60.045 tors. eta vs tors. theta energy: -125.650 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1404.353939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.353939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.353939 (E_RNA) where: Base-Base interactions energy: -799.283 where: short stacking energy: -357.840 Base-Backbone interact. energy: 0.324 local terms energy: -407.394672 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -90.997 flat angles C4'-P-C4' energy: -79.828 flat angles P-C4'-P energy: -52.364 tors. eta vs tors. theta energy: -110.075 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1389.995871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.995871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.195871 (E_RNA) where: Base-Base interactions energy: -787.082 where: short stacking energy: -379.570 Base-Backbone interact. energy: -0.392 local terms energy: -411.722691 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -89.650 flat angles P-C4'-P energy: -67.459 tors. eta vs tors. theta energy: -115.451 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1233.282063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.282063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.682063 (E_RNA) where: Base-Base interactions energy: -703.735 where: short stacking energy: -326.813 Base-Backbone interact. energy: -0.803 local terms energy: -372.144533 where: bonds (distance) C4'-P energy: -70.300 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -992.686936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.686936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.686936 (E_RNA) where: Base-Base interactions energy: -536.726 where: short stacking energy: -256.956 Base-Backbone interact. energy: 1.541 local terms energy: -304.502575 where: bonds (distance) C4'-P energy: -85.666 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -971.199888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.199888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.399888 (E_RNA) where: Base-Base interactions energy: -526.163 where: short stacking energy: -252.022 Base-Backbone interact. energy: 0.023 local terms energy: -290.260163 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1685.841525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.841525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.241525 (E_RNA) where: Base-Base interactions energy: -995.109 where: short stacking energy: -475.286 Base-Backbone interact. energy: 0.019 local terms energy: -489.151141 where: bonds (distance) C4'-P energy: -86.834 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -99.244 flat angles P-C4'-P energy: -75.214 tors. eta vs tors. theta energy: -150.545 Dist. restrs. and SS energy: -201.600 (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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1598.683738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.683738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.683738 (E_RNA) where: Base-Base interactions energy: -947.003 where: short stacking energy: -443.260 Base-Backbone interact. energy: 0.058 local terms energy: -453.738718 where: bonds (distance) C4'-P energy: -84.209 bonds (distance) P-C4' energy: -83.023 flat angles C4'-P-C4' energy: -94.005 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: -133.591 Dist. restrs. and SS energy: -198.000 (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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1609.314471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.314471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.514471 (E_RNA) where: Base-Base interactions energy: -948.098 where: short stacking energy: -440.934 Base-Backbone interact. energy: -1.232 local terms energy: -460.184686 where: bonds (distance) C4'-P energy: -76.784 bonds (distance) P-C4' energy: -67.848 flat angles C4'-P-C4' energy: -99.659 flat angles P-C4'-P energy: -71.545 tors. eta vs tors. theta energy: -144.349 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1605.980401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.980401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.380401 (E_RNA) where: Base-Base interactions energy: -966.856 where: short stacking energy: -442.106 Base-Backbone interact. energy: -1.500 local terms energy: -472.024271 where: bonds (distance) C4'-P energy: -81.159 bonds (distance) P-C4' energy: -75.386 flat angles C4'-P-C4' energy: -99.853 flat angles P-C4'-P energy: -71.978 tors. eta vs tors. theta energy: -143.647 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1522.349929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.349929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.949929 (E_RNA) where: Base-Base interactions energy: -894.789 where: short stacking energy: -427.763 Base-Backbone interact. energy: -1.075 local terms energy: -432.086388 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -102.906 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -128.327 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1412.422339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.422339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.422339 (E_RNA) where: Base-Base interactions energy: -829.731 where: short stacking energy: -358.890 Base-Backbone interact. energy: -0.341 local terms energy: -384.350352 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -81.212 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -120.098 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1388.342632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.342632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.542632 (E_RNA) where: Base-Base interactions energy: -815.995 where: short stacking energy: -374.677 Base-Backbone interact. energy: -1.718 local terms energy: -379.830431 where: bonds (distance) C4'-P energy: -81.965 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -100.674 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1216.525058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.525058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.525058 (E_RNA) where: Base-Base interactions energy: -676.662 where: short stacking energy: -310.009 Base-Backbone interact. energy: -0.847 local terms energy: -377.015308 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -78.654 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -95.133 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1008.262097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.262097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.262097 (E_RNA) where: Base-Base interactions energy: -541.023 where: short stacking energy: -239.926 Base-Backbone interact. energy: 0.268 local terms energy: -314.506305 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -72.434 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -988.351706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.351706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.151706 (E_RNA) where: Base-Base interactions energy: -520.193 where: short stacking energy: -245.497 Base-Backbone interact. energy: -0.378 local terms energy: -307.580986 where: bonds (distance) C4'-P energy: -79.862 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1683.337742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.337742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.337742 (E_RNA) where: Base-Base interactions energy: -1007.863 where: short stacking energy: -464.781 Base-Backbone interact. energy: 0.979 local terms energy: -478.453833 where: bonds (distance) C4'-P energy: -94.165 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -98.833 flat angles P-C4'-P energy: -68.780 tors. eta vs tors. theta energy: -140.132 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1668.644021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.644021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.244021 (E_RNA) where: Base-Base interactions energy: -975.297 where: short stacking energy: -471.600 Base-Backbone interact. energy: -1.883 local terms energy: -497.063883 where: bonds (distance) C4'-P energy: -91.304 bonds (distance) P-C4' energy: -81.379 flat angles C4'-P-C4' energy: -107.365 flat angles P-C4'-P energy: -73.641 tors. eta vs tors. theta energy: -143.375 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1572.331837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.331837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.731837 (E_RNA) where: Base-Base interactions energy: -924.776 where: short stacking energy: -416.697 Base-Backbone interact. energy: -0.570 local terms energy: -445.386041 where: bonds (distance) C4'-P energy: -76.818 bonds (distance) P-C4' energy: -81.022 flat angles C4'-P-C4' energy: -95.637 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -131.674 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1583.440409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.440409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.640409 (E_RNA) where: Base-Base interactions energy: -954.445 where: short stacking energy: -438.390 Base-Backbone interact. energy: -0.092 local terms energy: -456.103420 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -91.178 flat angles C4'-P-C4' energy: -92.126 flat angles P-C4'-P energy: -64.020 tors. eta vs tors. theta energy: -143.798 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1513.125705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.125705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.925705 (E_RNA) where: Base-Base interactions energy: -883.318 where: short stacking energy: -398.718 Base-Backbone interact. energy: 0.227 local terms energy: -433.835119 where: bonds (distance) C4'-P energy: -81.253 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -84.364 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -129.225 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1458.633673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.633673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.033673 (E_RNA) where: Base-Base interactions energy: -850.039 where: short stacking energy: -401.402 Base-Backbone interact. energy: -0.548 local terms energy: -406.446595 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -76.436 flat angles C4'-P-C4' energy: -89.111 flat angles P-C4'-P energy: -59.799 tors. eta vs tors. theta energy: -110.314 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1392.100365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.100365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.100365 (E_RNA) where: Base-Base interactions energy: -824.549 where: short stacking energy: -370.223 Base-Backbone interact. energy: -1.764 local terms energy: -367.786863 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -114.491 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1255.730856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.730856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.530856 (E_RNA) where: Base-Base interactions energy: -728.091 where: short stacking energy: -341.722 Base-Backbone interact. energy: -1.232 local terms energy: -366.207688 where: bonds (distance) C4'-P energy: -68.464 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -80.545 flat angles P-C4'-P energy: -64.129 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -983.540450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.540450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.540450 (E_RNA) where: Base-Base interactions energy: -515.899 where: short stacking energy: -245.302 Base-Backbone interact. energy: -3.100 local terms energy: -311.541380 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -83.502 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -946.645105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.645105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.845105 (E_RNA) where: Base-Base interactions energy: -486.155 where: short stacking energy: -228.850 Base-Backbone interact. energy: -1.133 local terms energy: -304.557287 where: bonds (distance) C4'-P energy: -69.667 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -72.431 flat angles P-C4'-P energy: -55.379 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1699.898173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.898173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.298173 (E_RNA) where: Base-Base interactions energy: -1013.600 where: short stacking energy: -472.446 Base-Backbone interact. energy: -1.066 local terms energy: -492.632091 where: bonds (distance) C4'-P energy: -86.095 bonds (distance) P-C4' energy: -87.204 flat angles C4'-P-C4' energy: -98.512 flat angles P-C4'-P energy: -76.127 tors. eta vs tors. theta energy: -144.693 Dist. restrs. and SS energy: -192.600 (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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1600.625586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.625586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.225586 (E_RNA) where: Base-Base interactions energy: -920.459 where: short stacking energy: -431.819 Base-Backbone interact. energy: 0.258 local terms energy: -486.023952 where: bonds (distance) C4'-P energy: -89.260 bonds (distance) P-C4' energy: -88.278 flat angles C4'-P-C4' energy: -102.114 flat angles P-C4'-P energy: -71.109 tors. eta vs tors. theta energy: -135.263 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1559.002113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.002113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.402113 (E_RNA) where: Base-Base interactions energy: -913.448 where: short stacking energy: -422.820 Base-Backbone interact. energy: 1.354 local terms energy: -454.307752 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -88.871 flat angles C4'-P-C4' energy: -91.244 flat angles P-C4'-P energy: -64.195 tors. eta vs tors. theta energy: -132.357 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1579.626150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.626150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.426150 (E_RNA) where: Base-Base interactions energy: -949.283 where: short stacking energy: -428.035 Base-Backbone interact. energy: -1.789 local terms energy: -459.354872 where: bonds (distance) C4'-P energy: -82.171 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -96.284 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -131.351 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1535.537507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.537507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.737507 (E_RNA) where: Base-Base interactions energy: -924.863 where: short stacking energy: -416.951 Base-Backbone interact. energy: -1.662 local terms energy: -418.213208 where: bonds (distance) C4'-P energy: -72.252 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -92.612 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -129.404 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1426.910355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.910355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.710355 (E_RNA) where: Base-Base interactions energy: -810.950 where: short stacking energy: -378.484 Base-Backbone interact. energy: -1.230 local terms energy: -418.530198 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -79.429 flat angles C4'-P-C4' energy: -93.270 flat angles P-C4'-P energy: -61.444 tors. eta vs tors. theta energy: -114.134 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1430.163167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.163167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.363167 (E_RNA) where: Base-Base interactions energy: -822.509 where: short stacking energy: -387.837 Base-Backbone interact. energy: 1.017 local terms energy: -408.871062 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -92.089 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -114.732 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1221.923599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.923599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.523599 (E_RNA) where: Base-Base interactions energy: -713.060 where: short stacking energy: -319.004 Base-Backbone interact. energy: -0.864 local terms energy: -349.599785 where: bonds (distance) C4'-P energy: -77.274 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -84.587 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -996.298842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.298842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.898842 (E_RNA) where: Base-Base interactions energy: -502.509 where: short stacking energy: -234.660 Base-Backbone interact. energy: -1.711 local terms energy: -333.678997 where: bonds (distance) C4'-P energy: -77.678 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -92.898 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -915.911369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.911369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.911369 (E_RNA) where: Base-Base interactions energy: -476.425 where: short stacking energy: -211.698 Base-Backbone interact. energy: -0.549 local terms energy: -294.937481 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -86.267 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1692.046096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.046096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.046096 (E_RNA) where: Base-Base interactions energy: -1005.977 where: short stacking energy: -487.469 Base-Backbone interact. energy: -0.192 local terms energy: -487.877032 where: bonds (distance) C4'-P energy: -82.575 bonds (distance) P-C4' energy: -86.769 flat angles C4'-P-C4' energy: -104.840 flat angles P-C4'-P energy: -70.239 tors. eta vs tors. theta energy: -143.455 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1621.169183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.169183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.369183 (E_RNA) where: Base-Base interactions energy: -951.937 where: short stacking energy: -458.062 Base-Backbone interact. energy: -1.258 local terms energy: -468.174828 where: bonds (distance) C4'-P energy: -85.445 bonds (distance) P-C4' energy: -86.584 flat angles C4'-P-C4' energy: -92.217 flat angles P-C4'-P energy: -65.944 tors. eta vs tors. theta energy: -137.986 Dist. restrs. and SS energy: -199.800 (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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1569.390547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.390547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.790547 (E_RNA) where: Base-Base interactions energy: -911.693 where: short stacking energy: -414.777 Base-Backbone interact. energy: -1.092 local terms energy: -455.005813 where: bonds (distance) C4'-P energy: -72.453 bonds (distance) P-C4' energy: -92.839 flat angles C4'-P-C4' energy: -90.873 flat angles P-C4'-P energy: -69.127 tors. eta vs tors. theta energy: -129.714 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1584.791412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.791412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.391412 (E_RNA) where: Base-Base interactions energy: -955.060 where: short stacking energy: -453.224 Base-Backbone interact. energy: 1.270 local terms energy: -463.600934 where: bonds (distance) C4'-P energy: -67.415 bonds (distance) P-C4' energy: -85.649 flat angles C4'-P-C4' energy: -95.468 flat angles P-C4'-P energy: -69.996 tors. eta vs tors. theta energy: -145.073 Dist. restrs. and SS energy: -167.400 (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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1495.334971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.334971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.934971 (E_RNA) where: Base-Base interactions energy: -881.317 where: short stacking energy: -398.341 Base-Backbone interact. energy: -1.783 local terms energy: -426.834338 where: bonds (distance) C4'-P energy: -83.155 bonds (distance) P-C4' energy: -73.832 flat angles C4'-P-C4' energy: -91.718 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -122.002 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1415.727875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.727875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.927875 (E_RNA) where: Base-Base interactions energy: -828.837 where: short stacking energy: -393.022 Base-Backbone interact. energy: -0.513 local terms energy: -386.578441 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -78.973 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -109.277 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1410.784898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.784898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.184898 (E_RNA) where: Base-Base interactions energy: -815.100 where: short stacking energy: -371.397 Base-Backbone interact. energy: -1.771 local terms energy: -401.313731 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -74.904 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -116.994 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1207.441745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.441745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.841745 (E_RNA) where: Base-Base interactions energy: -706.112 where: short stacking energy: -328.132 Base-Backbone interact. energy: 0.418 local terms energy: -345.147841 where: bonds (distance) C4'-P energy: -76.568 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -73.448 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -93.010 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -980.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.524310 (E_RNA) where: Base-Base interactions energy: -521.343 where: short stacking energy: -244.135 Base-Backbone interact. energy: 1.384 local terms energy: -296.565955 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -907.863735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.863735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.263735 (E_RNA) where: Base-Base interactions energy: -465.979 where: short stacking energy: -190.888 Base-Backbone interact. energy: 0.610 local terms energy: -303.894943 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -93.195 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1695.063399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.063399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.263399 (E_RNA) where: Base-Base interactions energy: -1019.777 where: short stacking energy: -464.272 Base-Backbone interact. energy: -0.677 local terms energy: -474.808902 where: bonds (distance) C4'-P energy: -86.229 bonds (distance) P-C4' energy: -82.155 flat angles C4'-P-C4' energy: -98.891 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -144.072 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1618.546227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.546227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.546227 (E_RNA) where: Base-Base interactions energy: -946.121 where: short stacking energy: -451.191 Base-Backbone interact. energy: 1.177 local terms energy: -475.601611 where: bonds (distance) C4'-P energy: -85.249 bonds (distance) P-C4' energy: -84.816 flat angles C4'-P-C4' energy: -91.861 flat angles P-C4'-P energy: -67.584 tors. eta vs tors. theta energy: -146.091 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1578.120733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.120733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.120733 (E_RNA) where: Base-Base interactions energy: -926.140 where: short stacking energy: -430.174 Base-Backbone interact. energy: -0.967 local terms energy: -453.012960 where: bonds (distance) C4'-P energy: -76.378 bonds (distance) P-C4' energy: -81.874 flat angles C4'-P-C4' energy: -94.128 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -136.172 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1569.853062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.853062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.653062 (E_RNA) where: Base-Base interactions energy: -908.931 where: short stacking energy: -430.797 Base-Backbone interact. energy: -0.642 local terms energy: -491.079602 where: bonds (distance) C4'-P energy: -79.894 bonds (distance) P-C4' energy: -90.123 flat angles C4'-P-C4' energy: -103.870 flat angles P-C4'-P energy: -75.526 tors. eta vs tors. theta energy: -141.666 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1522.009514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.009514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.809514 (E_RNA) where: Base-Base interactions energy: -892.154 where: short stacking energy: -418.810 Base-Backbone interact. energy: -1.431 local terms energy: -432.224558 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -73.317 flat angles C4'-P-C4' energy: -98.105 flat angles P-C4'-P energy: -68.818 tors. eta vs tors. theta energy: -124.395 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1411.308079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.308079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.308079 (E_RNA) where: Base-Base interactions energy: -800.937 where: short stacking energy: -367.269 Base-Backbone interact. energy: -2.365 local terms energy: -410.006121 where: bonds (distance) C4'-P energy: -88.925 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -83.589 flat angles P-C4'-P energy: -58.378 tors. eta vs tors. theta energy: -105.393 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1405.653265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.653265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.053265 (E_RNA) where: Base-Base interactions energy: -810.645 where: short stacking energy: -369.765 Base-Backbone interact. energy: -0.373 local terms energy: -402.034771 where: bonds (distance) C4'-P energy: -80.473 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -118.723 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1255.879725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.879725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.479725 (E_RNA) where: Base-Base interactions energy: -708.614 where: short stacking energy: -328.899 Base-Backbone interact. energy: 0.113 local terms energy: -388.978804 where: bonds (distance) C4'-P energy: -76.097 bonds (distance) P-C4' energy: -80.817 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -64.700 tors. eta vs tors. theta energy: -87.379 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -977.272486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.272486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.272486 (E_RNA) where: Base-Base interactions energy: -498.403 where: short stacking energy: -211.057 Base-Backbone interact. energy: -1.371 local terms energy: -315.498186 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -74.453 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -883.183418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.183418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.383418 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -198.604 Base-Backbone interact. energy: 0.887 local terms energy: -294.886055 where: bonds (distance) C4'-P energy: -74.773 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1703.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.831446 (E_RNA) where: Base-Base interactions energy: -1023.722 where: short stacking energy: -480.912 Base-Backbone interact. energy: 1.813 local terms energy: -484.922156 where: bonds (distance) C4'-P energy: -88.839 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -94.806 flat angles P-C4'-P energy: -68.328 tors. eta vs tors. theta energy: -148.760 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1617.578914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.578914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.978914 (E_RNA) where: Base-Base interactions energy: -949.972 where: short stacking energy: -458.557 Base-Backbone interact. energy: -0.260 local terms energy: -474.746373 where: bonds (distance) C4'-P energy: -83.625 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -90.565 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -139.139 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1573.809185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.809185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.009185 (E_RNA) where: Base-Base interactions energy: -940.579 where: short stacking energy: -418.925 Base-Backbone interact. energy: -0.888 local terms energy: -441.541960 where: bonds (distance) C4'-P energy: -90.053 bonds (distance) P-C4' energy: -69.536 flat angles C4'-P-C4' energy: -88.040 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -126.528 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1581.382600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.382600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.582600 (E_RNA) where: Base-Base interactions energy: -952.712 where: short stacking energy: -443.697 Base-Backbone interact. energy: -0.240 local terms energy: -455.630835 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -78.301 flat angles C4'-P-C4' energy: -97.628 flat angles P-C4'-P energy: -60.047 tors. eta vs tors. theta energy: -141.939 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1530.315121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.315121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.515121 (E_RNA) where: Base-Base interactions energy: -916.099 where: short stacking energy: -432.948 Base-Backbone interact. energy: -1.845 local terms energy: -421.570446 where: bonds (distance) C4'-P energy: -77.354 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -82.849 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -136.324 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1450.451243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.451243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.251243 (E_RNA) where: Base-Base interactions energy: -851.217 where: short stacking energy: -392.013 Base-Backbone interact. energy: -1.719 local terms energy: -410.315400 where: bonds (distance) C4'-P energy: -82.938 bonds (distance) P-C4' energy: -74.419 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -120.413 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1381.475163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.475163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.875163 (E_RNA) where: Base-Base interactions energy: -777.890 where: short stacking energy: -338.357 Base-Backbone interact. energy: 4.251 local terms energy: -415.236067 where: bonds (distance) C4'-P energy: -78.283 bonds (distance) P-C4' energy: -79.817 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -66.673 tors. eta vs tors. theta energy: -101.382 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1259.387136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.387136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.387136 (E_RNA) where: Base-Base interactions energy: -733.249 where: short stacking energy: -326.621 Base-Backbone interact. energy: 0.134 local terms energy: -364.272372 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -71.061 flat angles C4'-P-C4' energy: -85.541 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -90.216 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1048.948584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.948584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.348584 (E_RNA) where: Base-Base interactions energy: -576.968 where: short stacking energy: -267.860 Base-Backbone interact. energy: -0.342 local terms energy: -315.038886 where: bonds (distance) C4'-P energy: -77.929 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -72.755 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -885.408949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.408949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.208949 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -206.516 Base-Backbone interact. energy: -1.457 local terms energy: -299.734436 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1690.053579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.053579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.453579 (E_RNA) where: Base-Base interactions energy: -1003.236 where: short stacking energy: -458.283 Base-Backbone interact. energy: -1.201 local terms energy: -484.016204 where: bonds (distance) C4'-P energy: -92.514 bonds (distance) P-C4' energy: -73.890 flat angles C4'-P-C4' energy: -94.867 flat angles P-C4'-P energy: -68.123 tors. eta vs tors. theta energy: -154.623 Dist. restrs. and SS energy: -201.600 (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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1636.147017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.147017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.947017 (E_RNA) where: Base-Base interactions energy: -956.739 where: short stacking energy: -458.480 Base-Backbone interact. energy: -0.997 local terms energy: -482.210935 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -90.571 flat angles C4'-P-C4' energy: -96.217 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -147.504 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1598.452602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.452602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.852602 (E_RNA) where: Base-Base interactions energy: -952.575 where: short stacking energy: -434.653 Base-Backbone interact. energy: -0.507 local terms energy: -470.771358 where: bonds (distance) C4'-P energy: -67.814 bonds (distance) P-C4' energy: -93.444 flat angles C4'-P-C4' energy: -102.778 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -140.921 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1578.678654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.678654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.278654 (E_RNA) where: Base-Base interactions energy: -919.526 where: short stacking energy: -413.640 Base-Backbone interact. energy: -1.956 local terms energy: -462.796663 where: bonds (distance) C4'-P energy: -84.421 bonds (distance) P-C4' energy: -91.874 flat angles C4'-P-C4' energy: -100.587 flat angles P-C4'-P energy: -56.805 tors. eta vs tors. theta energy: -129.110 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1504.787837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.787837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.387837 (E_RNA) where: Base-Base interactions energy: -876.609 where: short stacking energy: -403.125 Base-Backbone interact. energy: -1.038 local terms energy: -441.740372 where: bonds (distance) C4'-P energy: -80.957 bonds (distance) P-C4' energy: -79.787 flat angles C4'-P-C4' energy: -83.639 flat angles P-C4'-P energy: -70.743 tors. eta vs tors. theta energy: -126.615 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1440.093011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.093011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.293011 (E_RNA) where: Base-Base interactions energy: -866.724 where: short stacking energy: -395.885 Base-Backbone interact. energy: -0.014 local terms energy: -391.555747 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -87.800 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -110.145 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1416.853508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.853508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.453508 (E_RNA) where: Base-Base interactions energy: -821.837 where: short stacking energy: -381.749 Base-Backbone interact. energy: 1.540 local terms energy: -402.156099 where: bonds (distance) C4'-P energy: -80.602 bonds (distance) P-C4' energy: -75.801 flat angles C4'-P-C4' energy: -78.664 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -106.210 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1203.628630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.628630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.828630 (E_RNA) where: Base-Base interactions energy: -676.955 where: short stacking energy: -315.526 Base-Backbone interact. energy: -1.093 local terms energy: -361.780284 where: bonds (distance) C4'-P energy: -64.335 bonds (distance) P-C4' energy: -79.451 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -83.789 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -921.325371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.325371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.525371 (E_RNA) where: Base-Base interactions energy: -505.844 where: short stacking energy: -262.897 Base-Backbone interact. energy: -2.481 local terms energy: -276.200550 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -985.191132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.191132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.391132 (E_RNA) where: Base-Base interactions energy: -539.709 where: short stacking energy: -243.686 Base-Backbone interact. energy: 5.359 local terms energy: -287.041408 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1712.651367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.651367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.651367 (E_RNA) where: Base-Base interactions energy: -1025.854 where: short stacking energy: -499.022 Base-Backbone interact. energy: 1.769 local terms energy: -490.566054 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -82.490 flat angles C4'-P-C4' energy: -101.452 flat angles P-C4'-P energy: -76.781 tors. eta vs tors. theta energy: -148.667 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1651.267865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.267865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.267865 (E_RNA) where: Base-Base interactions energy: -984.476 where: short stacking energy: -452.235 Base-Backbone interact. energy: 0.107 local terms energy: -495.898194 where: bonds (distance) C4'-P energy: -94.535 bonds (distance) P-C4' energy: -86.770 flat angles C4'-P-C4' energy: -98.578 flat angles P-C4'-P energy: -72.698 tors. eta vs tors. theta energy: -143.318 Dist. restrs. and SS energy: -171.000 (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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1580.776163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.776163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.776163 (E_RNA) where: Base-Base interactions energy: -944.581 where: short stacking energy: -450.358 Base-Backbone interact. energy: -0.557 local terms energy: -437.638764 where: bonds (distance) C4'-P energy: -75.382 bonds (distance) P-C4' energy: -75.231 flat angles C4'-P-C4' energy: -91.524 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -131.753 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1568.737215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.737215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.937215 (E_RNA) where: Base-Base interactions energy: -921.766 where: short stacking energy: -425.764 Base-Backbone interact. energy: -1.656 local terms energy: -445.514819 where: bonds (distance) C4'-P energy: -84.471 bonds (distance) P-C4' energy: -85.171 flat angles C4'-P-C4' energy: -84.001 flat angles P-C4'-P energy: -58.349 tors. eta vs tors. theta energy: -133.523 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1514.688020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.688020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.888020 (E_RNA) where: Base-Base interactions energy: -908.317 where: short stacking energy: -409.917 Base-Backbone interact. energy: -2.218 local terms energy: -413.353542 where: bonds (distance) C4'-P energy: -83.166 bonds (distance) P-C4' energy: -79.132 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -115.414 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1444.738061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.738061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.338061 (E_RNA) where: Base-Base interactions energy: -843.074 where: short stacking energy: -396.332 Base-Backbone interact. energy: -1.148 local terms energy: -406.115387 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -101.995 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -120.845 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1341.754898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.754898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.754898 (E_RNA) where: Base-Base interactions energy: -784.406 where: short stacking energy: -350.199 Base-Backbone interact. energy: 5.461 local terms energy: -373.809853 where: bonds (distance) C4'-P energy: -74.446 bonds (distance) P-C4' energy: -80.817 flat angles C4'-P-C4' energy: -83.698 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1176.698156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.698156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.698156 (E_RNA) where: Base-Base interactions energy: -678.105 where: short stacking energy: -305.727 Base-Backbone interact. energy: -1.187 local terms energy: -335.407075 where: bonds (distance) C4'-P energy: -66.708 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -76.027 flat angles P-C4'-P energy: -55.636 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -954.797608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.797608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.397608 (E_RNA) where: Base-Base interactions energy: -497.603 where: short stacking energy: -246.084 Base-Backbone interact. energy: 0.005 local terms energy: -316.800046 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -75.277 flat angles C4'-P-C4' energy: -76.931 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -957.070981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.070981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.870981 (E_RNA) where: Base-Base interactions energy: -501.140 where: short stacking energy: -241.141 Base-Backbone interact. energy: 0.750 local terms energy: -305.481264 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1707.210547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.210547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.410547 (E_RNA) where: Base-Base interactions energy: -1000.907 where: short stacking energy: -472.782 Base-Backbone interact. energy: -0.656 local terms energy: -505.847522 where: bonds (distance) C4'-P energy: -86.584 bonds (distance) P-C4' energy: -92.489 flat angles C4'-P-C4' energy: -101.257 flat angles P-C4'-P energy: -75.303 tors. eta vs tors. theta energy: -150.214 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1636.412575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.412575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.812575 (E_RNA) where: Base-Base interactions energy: -985.117 where: short stacking energy: -471.969 Base-Backbone interact. energy: 0.309 local terms energy: -477.004629 where: bonds (distance) C4'-P energy: -81.472 bonds (distance) P-C4' energy: -74.545 flat angles C4'-P-C4' energy: -111.438 flat angles P-C4'-P energy: -57.765 tors. eta vs tors. theta energy: -151.785 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1583.809914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.809914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.609914 (E_RNA) where: Base-Base interactions energy: -940.850 where: short stacking energy: -419.994 Base-Backbone interact. energy: -0.230 local terms energy: -446.530821 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -85.184 flat angles C4'-P-C4' energy: -90.847 flat angles P-C4'-P energy: -54.791 tors. eta vs tors. theta energy: -134.124 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1547.771069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.771069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.171069 (E_RNA) where: Base-Base interactions energy: -914.245 where: short stacking energy: -419.929 Base-Backbone interact. energy: 3.554 local terms energy: -435.479804 where: bonds (distance) C4'-P energy: -79.120 bonds (distance) P-C4' energy: -79.077 flat angles C4'-P-C4' energy: -86.714 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -132.081 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1517.574238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.574238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.974238 (E_RNA) where: Base-Base interactions energy: -886.276 where: short stacking energy: -406.149 Base-Backbone interact. energy: -3.113 local terms energy: -435.585159 where: bonds (distance) C4'-P energy: -92.087 bonds (distance) P-C4' energy: -80.955 flat angles C4'-P-C4' energy: -83.481 flat angles P-C4'-P energy: -64.504 tors. eta vs tors. theta energy: -114.557 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1443.817777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.817777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.817777 (E_RNA) where: Base-Base interactions energy: -847.275 where: short stacking energy: -379.469 Base-Backbone interact. energy: 5.698 local terms energy: -413.240812 where: bonds (distance) C4'-P energy: -74.117 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -78.691 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -129.479 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1353.769463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.769463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.169463 (E_RNA) where: Base-Base interactions energy: -793.162 where: short stacking energy: -349.337 Base-Backbone interact. energy: 1.627 local terms energy: -369.634900 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -96.489 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1212.402675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.402675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.802675 (E_RNA) where: Base-Base interactions energy: -679.418 where: short stacking energy: -309.670 Base-Backbone interact. energy: 0.216 local terms energy: -376.600719 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -83.624 flat angles C4'-P-C4' energy: -85.924 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -84.225 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -982.044202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.044202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.044202 (E_RNA) where: Base-Base interactions energy: -504.797 where: short stacking energy: -234.225 Base-Backbone interact. energy: -1.332 local terms energy: -313.915522 where: bonds (distance) C4'-P energy: -72.648 bonds (distance) P-C4' energy: -66.508 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -57.224 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -865.933037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.933037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.733037 (E_RNA) where: Base-Base interactions energy: -459.138 where: short stacking energy: -224.801 Base-Backbone interact. energy: 1.233 local terms energy: -265.828229 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1690.595545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.595545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.395545 (E_RNA) where: Base-Base interactions energy: -993.371 where: short stacking energy: -460.870 Base-Backbone interact. energy: -1.083 local terms energy: -499.941581 where: bonds (distance) C4'-P energy: -81.605 bonds (distance) P-C4' energy: -93.782 flat angles C4'-P-C4' energy: -101.777 flat angles P-C4'-P energy: -69.324 tors. eta vs tors. theta energy: -153.454 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1626.370336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.370336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.570336 (E_RNA) where: Base-Base interactions energy: -979.482 where: short stacking energy: -461.198 Base-Backbone interact. energy: 1.376 local terms energy: -475.464429 where: bonds (distance) C4'-P energy: -83.889 bonds (distance) P-C4' energy: -91.500 flat angles C4'-P-C4' energy: -95.369 flat angles P-C4'-P energy: -67.722 tors. eta vs tors. theta energy: -136.985 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1594.181725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.181725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.181725 (E_RNA) where: Base-Base interactions energy: -939.881 where: short stacking energy: -443.524 Base-Backbone interact. energy: -2.073 local terms energy: -463.227055 where: bonds (distance) C4'-P energy: -82.892 bonds (distance) P-C4' energy: -87.681 flat angles C4'-P-C4' energy: -98.043 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -135.442 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1571.727996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.727996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.327996 (E_RNA) where: Base-Base interactions energy: -936.504 where: short stacking energy: -419.674 Base-Backbone interact. energy: -2.115 local terms energy: -438.708354 where: bonds (distance) C4'-P energy: -78.565 bonds (distance) P-C4' energy: -90.695 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -121.979 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1513.216539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.216539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.816539 (E_RNA) where: Base-Base interactions energy: -872.339 where: short stacking energy: -423.623 Base-Backbone interact. energy: -1.172 local terms energy: -445.306011 where: bonds (distance) C4'-P energy: -73.013 bonds (distance) P-C4' energy: -86.695 flat angles C4'-P-C4' energy: -92.781 flat angles P-C4'-P energy: -62.987 tors. eta vs tors. theta energy: -129.830 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1392.204376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.204376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.004376 (E_RNA) where: Base-Base interactions energy: -803.838 where: short stacking energy: -352.553 Base-Backbone interact. energy: 0.334 local terms energy: -392.500445 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -87.348 flat angles P-C4'-P energy: -64.529 tors. eta vs tors. theta energy: -102.845 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1348.005742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.005742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.805742 (E_RNA) where: Base-Base interactions energy: -782.418 where: short stacking energy: -342.999 Base-Backbone interact. energy: -0.812 local terms energy: -368.576655 where: bonds (distance) C4'-P energy: -72.178 bonds (distance) P-C4' energy: -71.795 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -60.090 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1223.869480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.869480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.269480 (E_RNA) where: Base-Base interactions energy: -697.266 where: short stacking energy: -307.638 Base-Backbone interact. energy: 0.331 local terms energy: -361.334496 where: bonds (distance) C4'-P energy: -81.399 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -81.291 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -995.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.187478 (E_RNA) where: Base-Base interactions energy: -520.949 where: short stacking energy: -226.008 Base-Backbone interact. energy: 0.056 local terms energy: -312.294551 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -869.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.795740 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -220.345 Base-Backbone interact. energy: -2.242 local terms energy: -261.367532 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1712.722817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.722817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.522817 (E_RNA) where: Base-Base interactions energy: -1002.843 where: short stacking energy: -470.753 Base-Backbone interact. energy: -0.400 local terms energy: -513.280201 where: bonds (distance) C4'-P energy: -91.021 bonds (distance) P-C4' energy: -88.905 flat angles C4'-P-C4' energy: -104.596 flat angles P-C4'-P energy: -70.246 tors. eta vs tors. theta energy: -158.513 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1626.188753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.188753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.788753 (E_RNA) where: Base-Base interactions energy: -966.123 where: short stacking energy: -444.066 Base-Backbone interact. energy: -1.128 local terms energy: -482.537694 where: bonds (distance) C4'-P energy: -82.904 bonds (distance) P-C4' energy: -87.013 flat angles C4'-P-C4' energy: -95.984 flat angles P-C4'-P energy: -71.982 tors. eta vs tors. theta energy: -144.654 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1573.274354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.274354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.874354 (E_RNA) where: Base-Base interactions energy: -930.605 where: short stacking energy: -427.776 Base-Backbone interact. energy: 1.428 local terms energy: -449.698176 where: bonds (distance) C4'-P energy: -89.353 bonds (distance) P-C4' energy: -77.749 flat angles C4'-P-C4' energy: -92.850 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -131.967 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1567.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.665450 (E_RNA) where: Base-Base interactions energy: -934.430 where: short stacking energy: -431.500 Base-Backbone interact. energy: 2.637 local terms energy: -435.872840 where: bonds (distance) C4'-P energy: -82.025 bonds (distance) P-C4' energy: -80.547 flat angles C4'-P-C4' energy: -87.264 flat angles P-C4'-P energy: -59.337 tors. eta vs tors. theta energy: -126.699 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1476.819201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.819201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.419201 (E_RNA) where: Base-Base interactions energy: -857.113 where: short stacking energy: -382.614 Base-Backbone interact. energy: -2.492 local terms energy: -422.814356 where: bonds (distance) C4'-P energy: -83.539 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -89.629 flat angles P-C4'-P energy: -63.501 tors. eta vs tors. theta energy: -122.569 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1408.300516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.300516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.500516 (E_RNA) where: Base-Base interactions energy: -809.342 where: short stacking energy: -371.758 Base-Backbone interact. energy: -0.826 local terms energy: -407.333020 where: bonds (distance) C4'-P energy: -66.713 bonds (distance) P-C4' energy: -80.300 flat angles C4'-P-C4' energy: -88.628 flat angles P-C4'-P energy: -63.438 tors. eta vs tors. theta energy: -108.254 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1360.811455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.811455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.611455 (E_RNA) where: Base-Base interactions energy: -751.029 where: short stacking energy: -331.300 Base-Backbone interact. energy: 1.935 local terms energy: -415.517747 where: bonds (distance) C4'-P energy: -74.879 bonds (distance) P-C4' energy: -85.502 flat angles C4'-P-C4' energy: -93.486 flat angles P-C4'-P energy: -55.792 tors. eta vs tors. theta energy: -105.859 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1185.080359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.080359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.680359 (E_RNA) where: Base-Base interactions energy: -657.124 where: short stacking energy: -286.591 Base-Backbone interact. energy: -1.446 local terms energy: -368.111180 where: bonds (distance) C4'-P energy: -73.043 bonds (distance) P-C4' energy: -83.605 flat angles C4'-P-C4' energy: -86.456 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -976.230128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.230128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.630128 (E_RNA) where: Base-Base interactions energy: -512.298 where: short stacking energy: -239.827 Base-Backbone interact. energy: -0.546 local terms energy: -315.786354 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -847.901776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.901776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.701776 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -187.065 Base-Backbone interact. energy: -2.106 local terms energy: -261.491283 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1702.890325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.890325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.090325 (E_RNA) where: Base-Base interactions energy: -1002.887 where: short stacking energy: -473.240 Base-Backbone interact. energy: -1.355 local terms energy: -498.848334 where: bonds (distance) C4'-P energy: -85.042 bonds (distance) P-C4' energy: -83.000 flat angles C4'-P-C4' energy: -107.607 flat angles P-C4'-P energy: -71.188 tors. eta vs tors. theta energy: -152.012 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1637.747328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.747328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.747328 (E_RNA) where: Base-Base interactions energy: -978.379 where: short stacking energy: -462.064 Base-Backbone interact. energy: -1.859 local terms energy: -477.509681 where: bonds (distance) C4'-P energy: -89.166 bonds (distance) P-C4' energy: -79.740 flat angles C4'-P-C4' energy: -96.689 flat angles P-C4'-P energy: -61.912 tors. eta vs tors. theta energy: -150.004 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1574.918954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.918954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.518954 (E_RNA) where: Base-Base interactions energy: -915.577 where: short stacking energy: -434.131 Base-Backbone interact. energy: -0.627 local terms energy: -464.315156 where: bonds (distance) C4'-P energy: -82.037 bonds (distance) P-C4' energy: -79.648 flat angles C4'-P-C4' energy: -95.400 flat angles P-C4'-P energy: -71.274 tors. eta vs tors. theta energy: -135.956 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1539.778511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.778511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.978511 (E_RNA) where: Base-Base interactions energy: -905.353 where: short stacking energy: -426.748 Base-Backbone interact. energy: -1.975 local terms energy: -432.650745 where: bonds (distance) C4'-P energy: -84.294 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -93.146 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -117.727 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1484.341583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.341583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.941583 (E_RNA) where: Base-Base interactions energy: -882.528 where: short stacking energy: -396.803 Base-Backbone interact. energy: -0.374 local terms energy: -407.039656 where: bonds (distance) C4'-P energy: -70.703 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -117.719 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1430.399399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.399399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.999399 (E_RNA) where: Base-Base interactions energy: -827.950 where: short stacking energy: -383.435 Base-Backbone interact. energy: -2.973 local terms energy: -405.076666 where: bonds (distance) C4'-P energy: -73.299 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -84.808 flat angles P-C4'-P energy: -53.853 tors. eta vs tors. theta energy: -120.818 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1387.736709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.736709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.936709 (E_RNA) where: Base-Base interactions energy: -798.716 where: short stacking energy: -371.096 Base-Backbone interact. energy: -1.090 local terms energy: -406.130872 where: bonds (distance) C4'-P energy: -76.109 bonds (distance) P-C4' energy: -78.561 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -63.660 tors. eta vs tors. theta energy: -111.073 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1203.385226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.385226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.785226 (E_RNA) where: Base-Base interactions energy: -694.940 where: short stacking energy: -289.158 Base-Backbone interact. energy: -0.558 local terms energy: -342.286895 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -57.775 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -995.465732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.465732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.065732 (E_RNA) where: Base-Base interactions energy: -549.927 where: short stacking energy: -254.567 Base-Backbone interact. energy: -0.508 local terms energy: -286.630487 where: bonds (distance) C4'-P energy: -67.894 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -882.638408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.638408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.438408 (E_RNA) where: Base-Base interactions energy: -469.359 where: short stacking energy: -216.818 Base-Backbone interact. energy: 0.721 local terms energy: -271.801056 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1699.697176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.697176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.097176 (E_RNA) where: Base-Base interactions energy: -1004.831 where: short stacking energy: -479.731 Base-Backbone interact. energy: -1.728 local terms energy: -491.537863 where: bonds (distance) C4'-P energy: -68.966 bonds (distance) P-C4' energy: -92.468 flat angles C4'-P-C4' energy: -104.226 flat angles P-C4'-P energy: -67.374 tors. eta vs tors. theta energy: -158.504 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1636.709009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.709009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.909009 (E_RNA) where: Base-Base interactions energy: -982.576 where: short stacking energy: -438.308 Base-Backbone interact. energy: 1.191 local terms energy: -473.524698 where: bonds (distance) C4'-P energy: -89.701 bonds (distance) P-C4' energy: -87.381 flat angles C4'-P-C4' energy: -101.573 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -136.701 Dist. restrs. and SS energy: -181.800 (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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1585.278152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.478152 (E_RNA) where: Base-Base interactions energy: -928.336 where: short stacking energy: -443.042 Base-Backbone interact. energy: -0.933 local terms energy: -456.209392 where: bonds (distance) C4'-P energy: -76.208 bonds (distance) P-C4' energy: -84.407 flat angles C4'-P-C4' energy: -99.558 flat angles P-C4'-P energy: -64.681 tors. eta vs tors. theta energy: -131.355 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1523.508130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.508130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.708130 (E_RNA) where: Base-Base interactions energy: -905.063 where: short stacking energy: -426.009 Base-Backbone interact. energy: 0.114 local terms energy: -427.759215 where: bonds (distance) C4'-P energy: -74.609 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -93.196 flat angles P-C4'-P energy: -59.830 tors. eta vs tors. theta energy: -129.934 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1510.819832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.819832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.619832 (E_RNA) where: Base-Base interactions energy: -889.634 where: short stacking energy: -424.242 Base-Backbone interact. energy: -3.006 local terms energy: -421.980258 where: bonds (distance) C4'-P energy: -77.587 bonds (distance) P-C4' energy: -78.008 flat angles C4'-P-C4' energy: -86.575 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -126.787 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1409.820751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.820751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.020751 (E_RNA) where: Base-Base interactions energy: -817.134 where: short stacking energy: -358.554 Base-Backbone interact. energy: -1.305 local terms energy: -391.582107 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -78.786 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -113.252 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1389.372999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.372999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.372999 (E_RNA) where: Base-Base interactions energy: -771.672 where: short stacking energy: -346.412 Base-Backbone interact. energy: 0.931 local terms energy: -420.632684 where: bonds (distance) C4'-P energy: -80.099 bonds (distance) P-C4' energy: -67.211 flat angles C4'-P-C4' energy: -92.564 flat angles P-C4'-P energy: -59.970 tors. eta vs tors. theta energy: -120.789 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1183.800442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.800442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.000442 (E_RNA) where: Base-Base interactions energy: -682.660 where: short stacking energy: -308.225 Base-Backbone interact. energy: -1.827 local terms energy: -344.513260 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -63.961 tors. eta vs tors. theta energy: -77.308 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1017.817399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.817399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.817399 (E_RNA) where: Base-Base interactions energy: -567.916 where: short stacking energy: -272.977 Base-Backbone interact. energy: 0.502 local terms energy: -288.402612 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -73.471 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -911.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.517732 (E_RNA) where: Base-Base interactions energy: -486.288 where: short stacking energy: -211.858 Base-Backbone interact. energy: 3.536 local terms energy: -280.766023 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -63.499 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1681.137603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.137603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.337603 (E_RNA) where: Base-Base interactions energy: -996.892 where: short stacking energy: -472.873 Base-Backbone interact. energy: 0.297 local terms energy: -484.742417 where: bonds (distance) C4'-P energy: -76.942 bonds (distance) P-C4' energy: -99.270 flat angles C4'-P-C4' energy: -97.571 flat angles P-C4'-P energy: -64.595 tors. eta vs tors. theta energy: -146.365 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1670.186789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.186789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.186789 (E_RNA) where: Base-Base interactions energy: -1010.962 where: short stacking energy: -454.568 Base-Backbone interact. energy: 0.218 local terms energy: -479.442043 where: bonds (distance) C4'-P energy: -87.464 bonds (distance) P-C4' energy: -86.031 flat angles C4'-P-C4' energy: -100.731 flat angles P-C4'-P energy: -63.411 tors. eta vs tors. theta energy: -141.804 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1576.769873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.769873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.769873 (E_RNA) where: Base-Base interactions energy: -915.202 where: short stacking energy: -432.122 Base-Backbone interact. energy: -0.204 local terms energy: -463.363782 where: bonds (distance) C4'-P energy: -91.947 bonds (distance) P-C4' energy: -78.390 flat angles C4'-P-C4' energy: -96.331 flat angles P-C4'-P energy: -64.770 tors. eta vs tors. theta energy: -131.926 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1564.335384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.335384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.935384 (E_RNA) where: Base-Base interactions energy: -907.900 where: short stacking energy: -409.449 Base-Backbone interact. energy: -0.572 local terms energy: -461.463956 where: bonds (distance) C4'-P energy: -88.683 bonds (distance) P-C4' energy: -85.114 flat angles C4'-P-C4' energy: -94.237 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -129.791 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1492.807853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.807853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.007853 (E_RNA) where: Base-Base interactions energy: -866.732 where: short stacking energy: -392.454 Base-Backbone interact. energy: -1.522 local terms energy: -433.753844 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -87.105 flat angles C4'-P-C4' energy: -86.432 flat angles P-C4'-P energy: -65.862 tors. eta vs tors. theta energy: -127.490 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1409.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.518051 (E_RNA) where: Base-Base interactions energy: -825.773 where: short stacking energy: -376.183 Base-Backbone interact. energy: -1.348 local terms energy: -400.397046 where: bonds (distance) C4'-P energy: -82.395 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -81.407 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -111.990 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1404.493011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.493011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.893011 (E_RNA) where: Base-Base interactions energy: -807.966 where: short stacking energy: -380.524 Base-Backbone interact. energy: -0.659 local terms energy: -403.267192 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -61.447 tors. eta vs tors. theta energy: -122.339 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1206.166812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.166812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.566812 (E_RNA) where: Base-Base interactions energy: -698.922 where: short stacking energy: -326.674 Base-Backbone interact. energy: -1.354 local terms energy: -349.290440 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -89.551 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1031.158294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.158294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.158294 (E_RNA) where: Base-Base interactions energy: -559.639 where: short stacking energy: -264.375 Base-Backbone interact. energy: -0.736 local terms energy: -308.783049 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -74.265 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -919.512796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.512796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.312796 (E_RNA) where: Base-Base interactions energy: -497.724 where: short stacking energy: -230.105 Base-Backbone interact. energy: -0.660 local terms energy: -278.928630 where: bonds (distance) C4'-P energy: -73.073 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -68.212 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1706.509750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.509750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.709750 (E_RNA) where: Base-Base interactions energy: -1021.104 where: short stacking energy: -486.204 Base-Backbone interact. energy: -0.823 local terms energy: -484.782791 where: bonds (distance) C4'-P energy: -79.097 bonds (distance) P-C4' energy: -91.064 flat angles C4'-P-C4' energy: -95.862 flat angles P-C4'-P energy: -63.912 tors. eta vs tors. theta energy: -154.847 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1652.616791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.616791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.616791 (E_RNA) where: Base-Base interactions energy: -1002.909 where: short stacking energy: -448.835 Base-Backbone interact. energy: -0.912 local terms energy: -468.795580 where: bonds (distance) C4'-P energy: -75.551 bonds (distance) P-C4' energy: -85.580 flat angles C4'-P-C4' energy: -89.606 flat angles P-C4'-P energy: -71.032 tors. eta vs tors. theta energy: -147.026 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1578.430309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.430309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.830309 (E_RNA) where: Base-Base interactions energy: -926.182 where: short stacking energy: -429.649 Base-Backbone interact. energy: -0.562 local terms energy: -459.085880 where: bonds (distance) C4'-P energy: -77.526 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -96.364 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -135.697 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1547.289542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.289542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.489542 (E_RNA) where: Base-Base interactions energy: -910.605 where: short stacking energy: -416.643 Base-Backbone interact. energy: -0.120 local terms energy: -445.764444 where: bonds (distance) C4'-P energy: -74.614 bonds (distance) P-C4' energy: -81.224 flat angles C4'-P-C4' energy: -94.118 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -140.885 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1469.731882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.731882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.331882 (E_RNA) where: Base-Base interactions energy: -845.080 where: short stacking energy: -379.776 Base-Backbone interact. energy: -2.588 local terms energy: -427.663903 where: bonds (distance) C4'-P energy: -87.372 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -84.650 flat angles P-C4'-P energy: -64.574 tors. eta vs tors. theta energy: -115.181 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1406.859402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.859402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.659402 (E_RNA) where: Base-Base interactions energy: -810.186 where: short stacking energy: -350.359 Base-Backbone interact. energy: -2.201 local terms energy: -398.272852 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -82.345 flat angles C4'-P-C4' energy: -82.400 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -112.107 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1393.340824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.340824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.340824 (E_RNA) where: Base-Base interactions energy: -784.203 where: short stacking energy: -379.488 Base-Backbone interact. energy: -1.187 local terms energy: -409.951666 where: bonds (distance) C4'-P energy: -87.639 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -82.528 flat angles P-C4'-P energy: -59.392 tors. eta vs tors. theta energy: -118.950 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1286.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.051444 (E_RNA) where: Base-Base interactions energy: -761.008 where: short stacking energy: -323.917 Base-Backbone interact. energy: 1.350 local terms energy: -363.393457 where: bonds (distance) C4'-P energy: -69.068 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -81.553 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -90.345 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1020.813639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.813639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.213639 (E_RNA) where: Base-Base interactions energy: -529.638 where: short stacking energy: -246.807 Base-Backbone interact. energy: -0.181 local terms energy: -325.394491 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -69.022 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -894.206795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.206795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.206795 (E_RNA) where: Base-Base interactions energy: -486.227 where: short stacking energy: -214.551 Base-Backbone interact. energy: -1.929 local terms energy: -262.050398 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1699.389031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.389031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.389031 (E_RNA) where: Base-Base interactions energy: -1004.974 where: short stacking energy: -490.226 Base-Backbone interact. energy: -0.021 local terms energy: -496.393674 where: bonds (distance) C4'-P energy: -88.407 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -96.041 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -160.504 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1637.835790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.835790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.235790 (E_RNA) where: Base-Base interactions energy: -993.326 where: short stacking energy: -454.529 Base-Backbone interact. energy: 0.070 local terms energy: -469.979421 where: bonds (distance) C4'-P energy: -77.391 bonds (distance) P-C4' energy: -96.529 flat angles C4'-P-C4' energy: -90.229 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -141.859 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1548.971439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.971439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.371439 (E_RNA) where: Base-Base interactions energy: -903.423 where: short stacking energy: -417.021 Base-Backbone interact. energy: -0.488 local terms energy: -452.461275 where: bonds (distance) C4'-P energy: -86.799 bonds (distance) P-C4' energy: -84.078 flat angles C4'-P-C4' energy: -93.362 flat angles P-C4'-P energy: -63.761 tors. eta vs tors. theta energy: -124.461 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1549.841541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.841541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.241541 (E_RNA) where: Base-Base interactions energy: -914.571 where: short stacking energy: -434.151 Base-Backbone interact. energy: -1.599 local terms energy: -441.071832 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -75.517 flat angles C4'-P-C4' energy: -92.597 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -135.880 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1496.981995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.981995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.381995 (E_RNA) where: Base-Base interactions energy: -857.012 where: short stacking energy: -407.241 Base-Backbone interact. energy: 1.553 local terms energy: -448.922501 where: bonds (distance) C4'-P energy: -73.788 bonds (distance) P-C4' energy: -87.473 flat angles C4'-P-C4' energy: -99.955 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -132.171 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1436.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.478182 (E_RNA) where: Base-Base interactions energy: -831.282 where: short stacking energy: -381.950 Base-Backbone interact. energy: -0.891 local terms energy: -411.305612 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -92.187 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -117.820 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1391.527970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.527970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.327970 (E_RNA) where: Base-Base interactions energy: -805.025 where: short stacking energy: -355.884 Base-Backbone interact. energy: 0.481 local terms energy: -390.783900 where: bonds (distance) C4'-P energy: -82.496 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -87.328 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -105.610 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1276.556314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.556314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.556314 (E_RNA) where: Base-Base interactions energy: -765.022 where: short stacking energy: -335.913 Base-Backbone interact. energy: 0.896 local terms energy: -350.430013 where: bonds (distance) C4'-P energy: -79.727 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1051.295149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.295149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.295149 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -255.482 Base-Backbone interact. energy: 0.830 local terms energy: -344.558529 where: bonds (distance) C4'-P energy: -74.293 bonds (distance) P-C4' energy: -71.123 flat angles C4'-P-C4' energy: -79.473 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -907.863423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.863423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.463423 (E_RNA) where: Base-Base interactions energy: -470.112 where: short stacking energy: -228.297 Base-Backbone interact. energy: -0.607 local terms energy: -296.744153 where: bonds (distance) C4'-P energy: -66.617 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -74.300 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1729.744358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.744358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.944358 (E_RNA) where: Base-Base interactions energy: -1026.552 where: short stacking energy: -487.269 Base-Backbone interact. energy: -1.257 local terms energy: -502.134899 where: bonds (distance) C4'-P energy: -91.349 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -98.746 flat angles P-C4'-P energy: -75.252 tors. eta vs tors. theta energy: -155.418 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1635.337549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.337549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.537549 (E_RNA) where: Base-Base interactions energy: -1001.641 where: short stacking energy: -484.037 Base-Backbone interact. energy: -1.172 local terms energy: -468.724624 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -79.229 flat angles C4'-P-C4' energy: -102.213 flat angles P-C4'-P energy: -69.787 tors. eta vs tors. theta energy: -148.351 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1570.704931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.704931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.704931 (E_RNA) where: Base-Base interactions energy: -916.753 where: short stacking energy: -422.331 Base-Backbone interact. energy: -0.476 local terms energy: -455.475652 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -88.312 flat angles C4'-P-C4' energy: -104.601 flat angles P-C4'-P energy: -57.835 tors. eta vs tors. theta energy: -133.715 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1510.066976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.066976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.666976 (E_RNA) where: Base-Base interactions energy: -878.142 where: short stacking energy: -418.615 Base-Backbone interact. energy: -1.181 local terms energy: -436.344291 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -84.620 flat angles C4'-P-C4' energy: -91.843 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -133.254 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1529.040218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.040218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.640218 (E_RNA) where: Base-Base interactions energy: -882.910 where: short stacking energy: -419.772 Base-Backbone interact. energy: -2.276 local terms energy: -449.454311 where: bonds (distance) C4'-P energy: -82.450 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -90.503 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -134.569 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1402.367890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.367890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.367890 (E_RNA) where: Base-Base interactions energy: -813.180 where: short stacking energy: -372.786 Base-Backbone interact. energy: -1.346 local terms energy: -389.842497 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -74.545 flat angles C4'-P-C4' energy: -93.345 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -107.947 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1411.186746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.186746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.986746 (E_RNA) where: Base-Base interactions energy: -820.519 where: short stacking energy: -387.798 Base-Backbone interact. energy: 1.687 local terms energy: -396.155425 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -85.456 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -120.804 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1250.979185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.979185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.379185 (E_RNA) where: Base-Base interactions energy: -723.583 where: short stacking energy: -326.742 Base-Backbone interact. energy: -1.980 local terms energy: -359.815748 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -70.366 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -95.060 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1038.243836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.243836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.443836 (E_RNA) where: Base-Base interactions energy: -550.565 where: short stacking energy: -262.893 Base-Backbone interact. energy: -1.812 local terms energy: -322.066768 where: bonds (distance) C4'-P energy: -68.289 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -61.896 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -932.784529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.784529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.784529 (E_RNA) where: Base-Base interactions energy: -503.931 where: short stacking energy: -257.687 Base-Backbone interact. energy: 2.236 local terms energy: -296.090267 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1704.619516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.619516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.219516 (E_RNA) where: Base-Base interactions energy: -1020.127 where: short stacking energy: -476.893 Base-Backbone interact. energy: -0.681 local terms energy: -489.412023 where: bonds (distance) C4'-P energy: -79.491 bonds (distance) P-C4' energy: -82.030 flat angles C4'-P-C4' energy: -98.996 flat angles P-C4'-P energy: -72.347 tors. eta vs tors. theta energy: -156.548 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1651.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.183917 (E_RNA) where: Base-Base interactions energy: -984.289 where: short stacking energy: -468.970 Base-Backbone interact. energy: 0.006 local terms energy: -486.900368 where: bonds (distance) C4'-P energy: -76.984 bonds (distance) P-C4' energy: -89.790 flat angles C4'-P-C4' energy: -106.240 flat angles P-C4'-P energy: -67.425 tors. eta vs tors. theta energy: -146.461 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1543.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.845017 (E_RNA) where: Base-Base interactions energy: -911.353 where: short stacking energy: -429.204 Base-Backbone interact. energy: 0.002 local terms energy: -437.493892 where: bonds (distance) C4'-P energy: -82.235 bonds (distance) P-C4' energy: -79.709 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: -133.061 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1530.944210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.944210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.744210 (E_RNA) where: Base-Base interactions energy: -893.263 where: short stacking energy: -429.785 Base-Backbone interact. energy: -0.862 local terms energy: -440.619951 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -136.439 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1486.117857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.117857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.717857 (E_RNA) where: Base-Base interactions energy: -861.857 where: short stacking energy: -387.971 Base-Backbone interact. energy: -3.141 local terms energy: -426.720315 where: bonds (distance) C4'-P energy: -82.167 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -90.886 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -134.521 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1405.814799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.814799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.014799 (E_RNA) where: Base-Base interactions energy: -813.093 where: short stacking energy: -372.939 Base-Backbone interact. energy: 1.166 local terms energy: -403.088365 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -85.849 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -107.272 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1362.627907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.627907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.227907 (E_RNA) where: Base-Base interactions energy: -774.655 where: short stacking energy: -346.735 Base-Backbone interact. energy: -0.829 local terms energy: -392.743401 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -90.409 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -103.150 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1240.386068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.386068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.186068 (E_RNA) where: Base-Base interactions energy: -728.458 where: short stacking energy: -334.497 Base-Backbone interact. energy: 1.473 local terms energy: -353.201276 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -91.653 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -85.382 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1018.344429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.344429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.344429 (E_RNA) where: Base-Base interactions energy: -522.488 where: short stacking energy: -239.975 Base-Backbone interact. energy: 2.367 local terms energy: -336.224015 where: bonds (distance) C4'-P energy: -87.903 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -72.698 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -886.750771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.750771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.950771 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -208.130 Base-Backbone interact. energy: -2.518 local terms energy: -302.491268 where: bonds (distance) C4'-P energy: -72.345 bonds (distance) P-C4' energy: -78.191 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1704.449167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.449167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.849167 (E_RNA) where: Base-Base interactions energy: -1017.944 where: short stacking energy: -454.448 Base-Backbone interact. energy: -0.605 local terms energy: -484.300153 where: bonds (distance) C4'-P energy: -89.290 bonds (distance) P-C4' energy: -87.149 flat angles C4'-P-C4' energy: -95.194 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -144.154 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1655.718486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.718486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.118486 (E_RNA) where: Base-Base interactions energy: -986.648 where: short stacking energy: -461.316 Base-Backbone interact. energy: 0.242 local terms energy: -494.712358 where: bonds (distance) C4'-P energy: -83.748 bonds (distance) P-C4' energy: -82.858 flat angles C4'-P-C4' energy: -101.920 flat angles P-C4'-P energy: -73.840 tors. eta vs tors. theta energy: -152.345 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1554.075778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.075778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.675778 (E_RNA) where: Base-Base interactions energy: -920.838 where: short stacking energy: -431.492 Base-Backbone interact. energy: -0.121 local terms energy: -438.716229 where: bonds (distance) C4'-P energy: -75.775 bonds (distance) P-C4' energy: -74.889 flat angles C4'-P-C4' energy: -94.554 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -133.193 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1554.610427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.610427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.610427 (E_RNA) where: Base-Base interactions energy: -904.428 where: short stacking energy: -433.576 Base-Backbone interact. energy: 7.005 local terms energy: -459.187828 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -85.827 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -64.334 tors. eta vs tors. theta energy: -141.663 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1482.635218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.635218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.835218 (E_RNA) where: Base-Base interactions energy: -863.905 where: short stacking energy: -407.374 Base-Backbone interact. energy: 0.113 local terms energy: -428.043020 where: bonds (distance) C4'-P energy: -79.752 bonds (distance) P-C4' energy: -80.575 flat angles C4'-P-C4' energy: -88.783 flat angles P-C4'-P energy: -58.866 tors. eta vs tors. theta energy: -120.067 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1397.641074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.641074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.241074 (E_RNA) where: Base-Base interactions energy: -805.548 where: short stacking energy: -395.934 Base-Backbone interact. energy: 0.557 local terms energy: -398.249912 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -78.731 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -114.284 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1366.317004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.317004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.517004 (E_RNA) where: Base-Base interactions energy: -782.511 where: short stacking energy: -343.028 Base-Backbone interact. energy: -2.065 local terms energy: -381.940555 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -75.983 flat angles C4'-P-C4' energy: -93.012 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -100.406 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1250.978278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.978278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.378278 (E_RNA) where: Base-Base interactions energy: -760.093 where: short stacking energy: -325.483 Base-Backbone interact. energy: 0.279 local terms energy: -334.563766 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -85.742 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1001.536680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.536680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.736680 (E_RNA) where: Base-Base interactions energy: -533.450 where: short stacking energy: -252.158 Base-Backbone interact. energy: 6.910 local terms energy: -320.197047 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -84.058 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -882.047232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.047232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.647232 (E_RNA) where: Base-Base interactions energy: -451.634 where: short stacking energy: -223.032 Base-Backbone interact. energy: -0.086 local terms energy: -289.927249 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -66.984 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1700.132211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.132211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.332211 (E_RNA) where: Base-Base interactions energy: -1019.227 where: short stacking energy: -478.209 Base-Backbone interact. energy: -0.335 local terms energy: -480.770445 where: bonds (distance) C4'-P energy: -84.319 bonds (distance) P-C4' energy: -86.044 flat angles C4'-P-C4' energy: -97.261 flat angles P-C4'-P energy: -63.100 tors. eta vs tors. theta energy: -150.046 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1656.566282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.566282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.966282 (E_RNA) where: Base-Base interactions energy: -1008.746 where: short stacking energy: -460.127 Base-Backbone interact. energy: 1.218 local terms energy: -474.438422 where: bonds (distance) C4'-P energy: -73.219 bonds (distance) P-C4' energy: -85.645 flat angles C4'-P-C4' energy: -94.149 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -153.272 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1566.144884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.144884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.944884 (E_RNA) where: Base-Base interactions energy: -917.845 where: short stacking energy: -433.615 Base-Backbone interact. energy: -0.038 local terms energy: -452.062273 where: bonds (distance) C4'-P energy: -80.899 bonds (distance) P-C4' energy: -78.602 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -61.888 tors. eta vs tors. theta energy: -134.320 Dist. restrs. and SS energy: -196.200 (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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1536.187216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.187216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.787216 (E_RNA) where: Base-Base interactions energy: -911.246 where: short stacking energy: -418.869 Base-Backbone interact. energy: -0.365 local terms energy: -439.176582 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -94.050 flat angles C4'-P-C4' energy: -97.458 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -123.173 Dist. restrs. and SS energy: -185.400 (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: 425 Temperature: 1.100000 Total energy: -1466.344453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.344453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.944453 (E_RNA) where: Base-Base interactions energy: -858.682 where: short stacking energy: -385.733 Base-Backbone interact. energy: -0.378 local terms energy: -412.884348 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -80.400 flat angles C4'-P-C4' energy: -81.308 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -126.340 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1384.513118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.513118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.913118 (E_RNA) where: Base-Base interactions energy: -826.924 where: short stacking energy: -344.401 Base-Backbone interact. energy: 1.682 local terms energy: -366.671271 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -86.013 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -91.379 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1361.268551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.268551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.868551 (E_RNA) where: Base-Base interactions energy: -776.978 where: short stacking energy: -363.661 Base-Backbone interact. energy: -1.044 local terms energy: -388.845728 where: bonds (distance) C4'-P energy: -76.641 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -88.232 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -108.033 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1256.452853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.452853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.052853 (E_RNA) where: Base-Base interactions energy: -746.595 where: short stacking energy: -311.962 Base-Backbone interact. energy: -0.318 local terms energy: -351.139579 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -80.233 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -84.419 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1043.138502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.138502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.738502 (E_RNA) where: Base-Base interactions energy: -548.752 where: short stacking energy: -251.745 Base-Backbone interact. energy: 4.890 local terms energy: -340.876486 where: bonds (distance) C4'-P energy: -77.397 bonds (distance) P-C4' energy: -83.103 flat angles C4'-P-C4' energy: -78.099 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -898.163077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.163077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.163077 (E_RNA) where: Base-Base interactions energy: -461.873 where: short stacking energy: -222.293 Base-Backbone interact. energy: 1.972 local terms energy: -303.262126 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1714.641632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.641632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.841632 (E_RNA) where: Base-Base interactions energy: -1035.372 where: short stacking energy: -486.493 Base-Backbone interact. energy: -1.013 local terms energy: -487.456275 where: bonds (distance) C4'-P energy: -84.937 bonds (distance) P-C4' energy: -77.773 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -63.474 tors. eta vs tors. theta energy: -150.898 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1669.383796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.383796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.983796 (E_RNA) where: Base-Base interactions energy: -1006.952 where: short stacking energy: -476.106 Base-Backbone interact. energy: -1.172 local terms energy: -484.859492 where: bonds (distance) C4'-P energy: -74.464 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -99.602 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -155.524 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1580.557448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.557448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.557448 (E_RNA) where: Base-Base interactions energy: -942.339 where: short stacking energy: -448.745 Base-Backbone interact. energy: 0.114 local terms energy: -440.332648 where: bonds (distance) C4'-P energy: -74.994 bonds (distance) P-C4' energy: -76.552 flat angles C4'-P-C4' energy: -97.327 flat angles P-C4'-P energy: -66.814 tors. eta vs tors. theta energy: -124.646 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1561.896973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.896973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.496973 (E_RNA) where: Base-Base interactions energy: -917.884 where: short stacking energy: -444.847 Base-Backbone interact. energy: -0.286 local terms energy: -449.326277 where: bonds (distance) C4'-P energy: -79.937 bonds (distance) P-C4' energy: -81.390 flat angles C4'-P-C4' energy: -87.109 flat angles P-C4'-P energy: -60.303 tors. eta vs tors. theta energy: -140.589 Dist. restrs. and SS energy: -194.400 (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: 426 Temperature: 1.100000 Total energy: -1471.053351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.053351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.653351 (E_RNA) where: Base-Base interactions energy: -848.083 where: short stacking energy: -405.327 Base-Backbone interact. energy: -1.712 local terms energy: -426.858133 where: bonds (distance) C4'-P energy: -75.258 bonds (distance) P-C4' energy: -79.878 flat angles C4'-P-C4' energy: -88.419 flat angles P-C4'-P energy: -65.390 tors. eta vs tors. theta energy: -117.914 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1372.840667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.840667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.840667 (E_RNA) where: Base-Base interactions energy: -788.661 where: short stacking energy: -363.937 Base-Backbone interact. energy: -0.752 local terms energy: -385.426960 where: bonds (distance) C4'-P energy: -82.145 bonds (distance) P-C4' energy: -74.056 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -90.061 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1371.829940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.829940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.029940 (E_RNA) where: Base-Base interactions energy: -844.219 where: short stacking energy: -361.190 Base-Backbone interact. energy: 2.081 local terms energy: -365.892169 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -63.578 tors. eta vs tors. theta energy: -91.117 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1333.975753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.975753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.575753 (E_RNA) where: Base-Base interactions energy: -751.413 where: short stacking energy: -334.054 Base-Backbone interact. energy: -1.653 local terms energy: -386.509324 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -84.899 flat angles P-C4'-P energy: -58.748 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1014.711284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.711284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.111284 (E_RNA) where: Base-Base interactions energy: -532.461 where: short stacking energy: -258.655 Base-Backbone interact. energy: 2.097 local terms energy: -318.747543 where: bonds (distance) C4'-P energy: -67.173 bonds (distance) P-C4' energy: -77.446 flat angles C4'-P-C4' energy: -76.467 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -908.479427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.479427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.479427 (E_RNA) where: Base-Base interactions energy: -478.574 where: short stacking energy: -221.413 Base-Backbone interact. energy: -1.687 local terms energy: -284.218975 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -69.390 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1680.301157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.301157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.301157 (E_RNA) where: Base-Base interactions energy: -1012.307 where: short stacking energy: -459.344 Base-Backbone interact. energy: -0.684 local terms energy: -469.310017 where: bonds (distance) C4'-P energy: -79.636 bonds (distance) P-C4' energy: -84.234 flat angles C4'-P-C4' energy: -99.001 flat angles P-C4'-P energy: -59.855 tors. eta vs tors. theta energy: -146.584 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1673.974919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.974919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.574919 (E_RNA) where: Base-Base interactions energy: -1029.633 where: short stacking energy: -461.308 Base-Backbone interact. energy: -1.018 local terms energy: -466.924483 where: bonds (distance) C4'-P energy: -95.051 bonds (distance) P-C4' energy: -75.571 flat angles C4'-P-C4' energy: -95.671 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -141.450 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1581.259881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.259881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.259881 (E_RNA) where: Base-Base interactions energy: -919.761 where: short stacking energy: -420.403 Base-Backbone interact. energy: -1.249 local terms energy: -462.249957 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -89.971 flat angles C4'-P-C4' energy: -96.477 flat angles P-C4'-P energy: -71.888 tors. eta vs tors. theta energy: -130.498 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1550.229397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.229397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.229397 (E_RNA) where: Base-Base interactions energy: -897.917 where: short stacking energy: -426.443 Base-Backbone interact. energy: -0.785 local terms energy: -453.526904 where: bonds (distance) C4'-P energy: -82.722 bonds (distance) P-C4' energy: -80.626 flat angles C4'-P-C4' energy: -98.769 flat angles P-C4'-P energy: -59.331 tors. eta vs tors. theta energy: -132.079 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1446.724820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.724820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.724820 (E_RNA) where: Base-Base interactions energy: -827.696 where: short stacking energy: -390.905 Base-Backbone interact. energy: -0.709 local terms energy: -420.319291 where: bonds (distance) C4'-P energy: -85.198 bonds (distance) P-C4' energy: -75.397 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -110.194 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1375.007474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.007474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.407474 (E_RNA) where: Base-Base interactions energy: -827.698 where: short stacking energy: -337.517 Base-Backbone interact. energy: 2.945 local terms energy: -393.654114 where: bonds (distance) C4'-P energy: -80.768 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -83.281 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1371.197103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.197103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.397103 (E_RNA) where: Base-Base interactions energy: -782.841 where: short stacking energy: -331.849 Base-Backbone interact. energy: -0.786 local terms energy: -396.770208 where: bonds (distance) C4'-P energy: -70.991 bonds (distance) P-C4' energy: -87.960 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -89.407 Dist. restrs. and SS energy: -190.800 (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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1299.790093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.790093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.390093 (E_RNA) where: Base-Base interactions energy: -729.256 where: short stacking energy: -315.894 Base-Backbone interact. energy: -0.270 local terms energy: -375.863548 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -90.055 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -99.075 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -991.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.374717 (E_RNA) where: Base-Base interactions energy: -520.338 where: short stacking energy: -249.803 Base-Backbone interact. energy: 2.218 local terms energy: -313.254897 where: bonds (distance) C4'-P energy: -69.846 bonds (distance) P-C4' energy: -75.366 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -965.427157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.427157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.427157 (E_RNA) where: Base-Base interactions energy: -499.760 where: short stacking energy: -231.703 Base-Backbone interact. energy: 5.426 local terms energy: -318.092805 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -81.599 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1686.719967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.719967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.119967 (E_RNA) where: Base-Base interactions energy: -1015.645 where: short stacking energy: -468.377 Base-Backbone interact. energy: 0.238 local terms energy: -505.713085 where: bonds (distance) C4'-P energy: -91.095 bonds (distance) P-C4' energy: -93.556 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -77.514 tors. eta vs tors. theta energy: -147.163 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1673.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.316412 (E_RNA) where: Base-Base interactions energy: -1000.250 where: short stacking energy: -477.217 Base-Backbone interact. energy: -0.807 local terms energy: -478.258711 where: bonds (distance) C4'-P energy: -87.036 bonds (distance) P-C4' energy: -88.377 flat angles C4'-P-C4' energy: -90.643 flat angles P-C4'-P energy: -69.794 tors. eta vs tors. theta energy: -142.408 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1598.771174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.771174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.771174 (E_RNA) where: Base-Base interactions energy: -938.353 where: short stacking energy: -430.696 Base-Backbone interact. energy: -0.229 local terms energy: -462.189949 where: bonds (distance) C4'-P energy: -75.678 bonds (distance) P-C4' energy: -80.219 flat angles C4'-P-C4' energy: -100.904 flat angles P-C4'-P energy: -66.828 tors. eta vs tors. theta energy: -138.561 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1540.788051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.788051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.788051 (E_RNA) where: Base-Base interactions energy: -886.526 where: short stacking energy: -413.163 Base-Backbone interact. energy: -1.689 local terms energy: -454.573568 where: bonds (distance) C4'-P energy: -75.149 bonds (distance) P-C4' energy: -80.845 flat angles C4'-P-C4' energy: -91.885 flat angles P-C4'-P energy: -76.811 tors. eta vs tors. theta energy: -129.884 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1464.828083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.828083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.628083 (E_RNA) where: Base-Base interactions energy: -879.154 where: short stacking energy: -416.248 Base-Backbone interact. energy: -0.698 local terms energy: -388.776245 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -126.410 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1361.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.347299 (E_RNA) where: Base-Base interactions energy: -815.056 where: short stacking energy: -361.852 Base-Backbone interact. energy: 1.396 local terms energy: -383.687051 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -76.682 flat angles C4'-P-C4' energy: -80.996 flat angles P-C4'-P energy: -56.699 tors. eta vs tors. theta energy: -102.423 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1345.296447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.296447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.496447 (E_RNA) where: Base-Base interactions energy: -769.714 where: short stacking energy: -348.376 Base-Backbone interact. energy: 0.769 local terms energy: -385.550945 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -79.432 flat angles P-C4'-P energy: -58.048 tors. eta vs tors. theta energy: -103.932 Dist. restrs. and SS energy: -190.800 (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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1283.106512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.106512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.706512 (E_RNA) where: Base-Base interactions energy: -719.786 where: short stacking energy: -327.762 Base-Backbone interact. energy: -1.895 local terms energy: -367.025046 where: bonds (distance) C4'-P energy: -81.840 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -98.039 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -996.976946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.976946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.776946 (E_RNA) where: Base-Base interactions energy: -520.285 where: short stacking energy: -246.600 Base-Backbone interact. energy: 0.150 local terms energy: -325.641414 where: bonds (distance) C4'-P energy: -74.024 bonds (distance) P-C4' energy: -69.575 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -56.925 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -976.287703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.287703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.287703 (E_RNA) where: Base-Base interactions energy: -512.693 where: short stacking energy: -253.374 Base-Backbone interact. energy: -1.006 local terms energy: -309.589441 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -74.599 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1710.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.583842 (E_RNA) where: Base-Base interactions energy: -1028.152 where: short stacking energy: -482.827 Base-Backbone interact. energy: -0.891 local terms energy: -508.540812 where: bonds (distance) C4'-P energy: -82.608 bonds (distance) P-C4' energy: -83.678 flat angles C4'-P-C4' energy: -105.870 flat angles P-C4'-P energy: -77.486 tors. eta vs tors. theta energy: -158.899 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1658.446879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.446879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.446879 (E_RNA) where: Base-Base interactions energy: -961.523 where: short stacking energy: -449.130 Base-Backbone interact. energy: -0.666 local terms energy: -498.258329 where: bonds (distance) C4'-P energy: -92.825 bonds (distance) P-C4' energy: -94.565 flat angles C4'-P-C4' energy: -101.127 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -142.068 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1586.020112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.020112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.620112 (E_RNA) where: Base-Base interactions energy: -934.343 where: short stacking energy: -439.122 Base-Backbone interact. energy: -1.816 local terms energy: -455.460532 where: bonds (distance) C4'-P energy: -88.132 bonds (distance) P-C4' energy: -81.120 flat angles C4'-P-C4' energy: -91.101 flat angles P-C4'-P energy: -62.396 tors. eta vs tors. theta energy: -132.712 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1499.080225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.080225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.080225 (E_RNA) where: Base-Base interactions energy: -858.337 where: short stacking energy: -397.045 Base-Backbone interact. energy: 0.957 local terms energy: -443.700760 where: bonds (distance) C4'-P energy: -87.100 bonds (distance) P-C4' energy: -80.121 flat angles C4'-P-C4' energy: -95.946 flat angles P-C4'-P energy: -59.797 tors. eta vs tors. theta energy: -120.737 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1509.366635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.366635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.166635 (E_RNA) where: Base-Base interactions energy: -892.186 where: short stacking energy: -413.503 Base-Backbone interact. energy: -1.370 local terms energy: -419.609976 where: bonds (distance) C4'-P energy: -83.231 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -86.880 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -130.518 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1433.915878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.915878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.315878 (E_RNA) where: Base-Base interactions energy: -826.518 where: short stacking energy: -374.223 Base-Backbone interact. energy: -1.835 local terms energy: -403.962508 where: bonds (distance) C4'-P energy: -81.801 bonds (distance) P-C4' energy: -78.472 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -114.653 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1361.470696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.470696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.270696 (E_RNA) where: Base-Base interactions energy: -838.457 where: short stacking energy: -372.615 Base-Backbone interact. energy: -2.259 local terms energy: -360.553913 where: bonds (distance) C4'-P energy: -63.750 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -103.750 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1299.387742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.387742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.187742 (E_RNA) where: Base-Base interactions energy: -751.149 where: short stacking energy: -330.365 Base-Backbone interact. energy: -0.889 local terms energy: -351.150210 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -71.501 flat angles C4'-P-C4' energy: -84.759 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -84.375 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -999.746203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.746203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.146203 (E_RNA) where: Base-Base interactions energy: -546.936 where: short stacking energy: -255.125 Base-Backbone interact. energy: 0.107 local terms energy: -296.317359 where: bonds (distance) C4'-P energy: -64.849 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -932.326375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.326375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.526375 (E_RNA) where: Base-Base interactions energy: -480.077 where: short stacking energy: -223.845 Base-Backbone interact. energy: 1.699 local terms energy: -299.148256 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -75.581 flat angles C4'-P-C4' energy: -68.864 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: -154.800 (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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1698.562940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.562940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.962940 (E_RNA) where: Base-Base interactions energy: -1036.278 where: short stacking energy: -482.174 Base-Backbone interact. energy: -0.234 local terms energy: -487.450922 where: bonds (distance) C4'-P energy: -89.227 bonds (distance) P-C4' energy: -77.950 flat angles C4'-P-C4' energy: -96.855 flat angles P-C4'-P energy: -65.321 tors. eta vs tors. theta energy: -158.098 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1650.512303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.512303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.512303 (E_RNA) where: Base-Base interactions energy: -983.026 where: short stacking energy: -465.676 Base-Backbone interact. energy: -2.213 local terms energy: -467.273428 where: bonds (distance) C4'-P energy: -78.346 bonds (distance) P-C4' energy: -84.309 flat angles C4'-P-C4' energy: -99.020 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -144.106 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1594.027801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.027801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.027801 (E_RNA) where: Base-Base interactions energy: -945.778 where: short stacking energy: -440.168 Base-Backbone interact. energy: -1.808 local terms energy: -448.442439 where: bonds (distance) C4'-P energy: -85.766 bonds (distance) P-C4' energy: -79.174 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -136.666 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1520.961769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.961769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.761769 (E_RNA) where: Base-Base interactions energy: -878.300 where: short stacking energy: -421.373 Base-Backbone interact. energy: 2.493 local terms energy: -448.954340 where: bonds (distance) C4'-P energy: -70.532 bonds (distance) P-C4' energy: -95.414 flat angles C4'-P-C4' energy: -93.539 flat angles P-C4'-P energy: -58.430 tors. eta vs tors. theta energy: -131.038 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1489.117077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.117077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.717077 (E_RNA) where: Base-Base interactions energy: -891.887 where: short stacking energy: -419.876 Base-Backbone interact. energy: -1.056 local terms energy: -401.773632 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -60.077 tors. eta vs tors. theta energy: -114.732 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1442.220541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.220541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.220541 (E_RNA) where: Base-Base interactions energy: -834.180 where: short stacking energy: -365.117 Base-Backbone interact. energy: -0.560 local terms energy: -409.481456 where: bonds (distance) C4'-P energy: -76.905 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -91.079 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -112.891 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1348.375764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.375764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.375764 (E_RNA) where: Base-Base interactions energy: -781.514 where: short stacking energy: -337.167 Base-Backbone interact. energy: -1.236 local terms energy: -412.625573 where: bonds (distance) C4'-P energy: -85.033 bonds (distance) P-C4' energy: -78.934 flat angles C4'-P-C4' energy: -87.464 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -102.890 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1326.578825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.578825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.378825 (E_RNA) where: Base-Base interactions energy: -778.632 where: short stacking energy: -352.709 Base-Backbone interact. energy: -1.736 local terms energy: -350.010126 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -83.905 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -94.145 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1045.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.830380 (E_RNA) where: Base-Base interactions energy: -561.712 where: short stacking energy: -264.898 Base-Backbone interact. energy: 1.128 local terms energy: -321.246046 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -75.657 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -964.807265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.807265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.207265 (E_RNA) where: Base-Base interactions energy: -506.331 where: short stacking energy: -249.172 Base-Backbone interact. energy: 1.124 local terms energy: -302.999982 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1722.775195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.775195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.375195 (E_RNA) where: Base-Base interactions energy: -1049.941 where: short stacking energy: -483.950 Base-Backbone interact. energy: -0.737 local terms energy: -495.697200 where: bonds (distance) C4'-P energy: -95.808 bonds (distance) P-C4' energy: -76.280 flat angles C4'-P-C4' energy: -108.274 flat angles P-C4'-P energy: -62.004 tors. eta vs tors. theta energy: -153.331 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1615.465065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.465065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.465065 (E_RNA) where: Base-Base interactions energy: -942.652 where: short stacking energy: -435.752 Base-Backbone interact. energy: -1.848 local terms energy: -472.965289 where: bonds (distance) C4'-P energy: -82.166 bonds (distance) P-C4' energy: -87.320 flat angles C4'-P-C4' energy: -97.876 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -138.490 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1616.861294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.861294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.661294 (E_RNA) where: Base-Base interactions energy: -969.314 where: short stacking energy: -429.017 Base-Backbone interact. energy: -0.555 local terms energy: -459.791950 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -95.173 flat angles P-C4'-P energy: -67.324 tors. eta vs tors. theta energy: -134.421 Dist. restrs. and SS energy: -187.200 (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: 431 Temperature: 1.050000 Total energy: -1487.948106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.948106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.548106 (E_RNA) where: Base-Base interactions energy: -858.868 where: short stacking energy: -420.344 Base-Backbone interact. energy: -0.340 local terms energy: -434.339690 where: bonds (distance) C4'-P energy: -82.027 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -90.231 flat angles P-C4'-P energy: -58.095 tors. eta vs tors. theta energy: -128.027 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1497.628276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.628276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.828276 (E_RNA) where: Base-Base interactions energy: -877.175 where: short stacking energy: -402.305 Base-Backbone interact. energy: 1.262 local terms energy: -421.914899 where: bonds (distance) C4'-P energy: -83.956 bonds (distance) P-C4' energy: -76.682 flat angles C4'-P-C4' energy: -89.467 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -119.875 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1446.900083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.900083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.100083 (E_RNA) where: Base-Base interactions energy: -824.654 where: short stacking energy: -403.204 Base-Backbone interact. energy: -1.631 local terms energy: -420.815454 where: bonds (distance) C4'-P energy: -68.868 bonds (distance) P-C4' energy: -73.742 flat angles C4'-P-C4' energy: -97.724 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -131.127 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1347.157666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.157666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.957666 (E_RNA) where: Base-Base interactions energy: -820.819 where: short stacking energy: -366.155 Base-Backbone interact. energy: -0.460 local terms energy: -374.678448 where: bonds (distance) C4'-P energy: -68.918 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -90.842 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1277.832226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.832226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.432226 (E_RNA) where: Base-Base interactions energy: -736.707 where: short stacking energy: -324.257 Base-Backbone interact. energy: -1.305 local terms energy: -345.420905 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -79.233 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -90.064 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1028.762402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.762402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.762402 (E_RNA) where: Base-Base interactions energy: -567.706 where: short stacking energy: -266.801 Base-Backbone interact. energy: -0.952 local terms energy: -298.104058 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -999.975189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.975189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.975189 (E_RNA) where: Base-Base interactions energy: -527.524 where: short stacking energy: -239.520 Base-Backbone interact. energy: 1.283 local terms energy: -311.734473 where: bonds (distance) C4'-P energy: -77.503 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1682.922597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.922597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.122597 (E_RNA) where: Base-Base interactions energy: -1023.712 where: short stacking energy: -477.560 Base-Backbone interact. energy: -0.382 local terms energy: -486.028224 where: bonds (distance) C4'-P energy: -78.313 bonds (distance) P-C4' energy: -85.744 flat angles C4'-P-C4' energy: -102.886 flat angles P-C4'-P energy: -65.453 tors. eta vs tors. theta energy: -153.631 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1617.248032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.248032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.448032 (E_RNA) where: Base-Base interactions energy: -941.901 where: short stacking energy: -451.447 Base-Backbone interact. energy: -2.100 local terms energy: -473.447370 where: bonds (distance) C4'-P energy: -86.318 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -103.981 flat angles P-C4'-P energy: -67.221 tors. eta vs tors. theta energy: -143.569 Dist. restrs. and SS energy: -199.800 (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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1625.709908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.709908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.709908 (E_RNA) where: Base-Base interactions energy: -942.958 where: short stacking energy: -433.486 Base-Backbone interact. energy: -0.582 local terms energy: -484.170032 where: bonds (distance) C4'-P energy: -83.753 bonds (distance) P-C4' energy: -88.324 flat angles C4'-P-C4' energy: -97.468 flat angles P-C4'-P energy: -72.570 tors. eta vs tors. theta energy: -142.055 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1510.066505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.066505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.066505 (E_RNA) where: Base-Base interactions energy: -870.905 where: short stacking energy: -418.913 Base-Backbone interact. energy: 1.029 local terms energy: -442.190432 where: bonds (distance) C4'-P energy: -77.665 bonds (distance) P-C4' energy: -89.715 flat angles C4'-P-C4' energy: -94.512 flat angles P-C4'-P energy: -57.884 tors. eta vs tors. theta energy: -122.413 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1502.383817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.383817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.583817 (E_RNA) where: Base-Base interactions energy: -883.196 where: short stacking energy: -398.238 Base-Backbone interact. energy: -0.265 local terms energy: -428.122633 where: bonds (distance) C4'-P energy: -79.591 bonds (distance) P-C4' energy: -81.337 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -124.618 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1438.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.040662 (E_RNA) where: Base-Base interactions energy: -845.110 where: short stacking energy: -419.211 Base-Backbone interact. energy: -0.273 local terms energy: -402.658198 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -82.815 flat angles C4'-P-C4' energy: -94.275 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -120.769 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1350.090426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.090426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.090426 (E_RNA) where: Base-Base interactions energy: -804.330 where: short stacking energy: -362.996 Base-Backbone interact. energy: -1.252 local terms energy: -391.508378 where: bonds (distance) C4'-P energy: -77.655 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -83.625 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -113.787 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1284.341576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.341576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.141576 (E_RNA) where: Base-Base interactions energy: -721.361 where: short stacking energy: -331.327 Base-Backbone interact. energy: -0.335 local terms energy: -375.445499 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -95.421 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1041.078622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.078622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.878622 (E_RNA) where: Base-Base interactions energy: -564.384 where: short stacking energy: -253.818 Base-Backbone interact. energy: 0.705 local terms energy: -317.200183 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -79.960 flat angles C4'-P-C4' energy: -74.082 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -946.721069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.721069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.521069 (E_RNA) where: Base-Base interactions energy: -506.506 where: short stacking energy: -240.983 Base-Backbone interact. energy: 0.512 local terms energy: -289.526750 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1693.468432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.468432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.668432 (E_RNA) where: Base-Base interactions energy: -1020.535 where: short stacking energy: -474.767 Base-Backbone interact. energy: -0.501 local terms energy: -499.631914 where: bonds (distance) C4'-P energy: -86.227 bonds (distance) P-C4' energy: -83.117 flat angles C4'-P-C4' energy: -102.131 flat angles P-C4'-P energy: -73.188 tors. eta vs tors. theta energy: -154.969 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1662.198771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.198771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.598771 (E_RNA) where: Base-Base interactions energy: -996.818 where: short stacking energy: -469.428 Base-Backbone interact. energy: -0.359 local terms energy: -472.421326 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -93.055 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -62.822 tors. eta vs tors. theta energy: -148.025 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1570.888832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.888832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.888832 (E_RNA) where: Base-Base interactions energy: -916.667 where: short stacking energy: -444.410 Base-Backbone interact. energy: -0.879 local terms energy: -455.342529 where: bonds (distance) C4'-P energy: -86.177 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -68.868 tors. eta vs tors. theta energy: -137.093 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1509.360593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.360593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.560593 (E_RNA) where: Base-Base interactions energy: -877.495 where: short stacking energy: -422.028 Base-Backbone interact. energy: -1.110 local terms energy: -439.955520 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -77.481 flat angles C4'-P-C4' energy: -96.655 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -131.113 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1501.102024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.102024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.302024 (E_RNA) where: Base-Base interactions energy: -876.620 where: short stacking energy: -395.528 Base-Backbone interact. energy: 0.614 local terms energy: -425.296632 where: bonds (distance) C4'-P energy: -73.652 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -91.591 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -125.202 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1379.752858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.752858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.952858 (E_RNA) where: Base-Base interactions energy: -774.235 where: short stacking energy: -360.635 Base-Backbone interact. energy: 1.292 local terms energy: -407.010047 where: bonds (distance) C4'-P energy: -83.735 bonds (distance) P-C4' energy: -82.346 flat angles C4'-P-C4' energy: -88.430 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -100.457 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1323.185197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.185197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.785197 (E_RNA) where: Base-Base interactions energy: -794.185 where: short stacking energy: -350.967 Base-Backbone interact. energy: -1.095 local terms energy: -369.504765 where: bonds (distance) C4'-P energy: -78.625 bonds (distance) P-C4' energy: -65.324 flat angles C4'-P-C4' energy: -82.984 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -86.994 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1324.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.543563 (E_RNA) where: Base-Base interactions energy: -772.892 where: short stacking energy: -362.380 Base-Backbone interact. energy: -1.448 local terms energy: -361.203870 where: bonds (distance) C4'-P energy: -70.853 bonds (distance) P-C4' energy: -70.970 flat angles C4'-P-C4' energy: -76.464 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -98.801 Dist. restrs. and SS energy: -189.000 (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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1049.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.256488 (E_RNA) where: Base-Base interactions energy: -567.477 where: short stacking energy: -258.123 Base-Backbone interact. energy: 1.206 local terms energy: -329.985539 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -85.900 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -963.310708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.310708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.310708 (E_RNA) where: Base-Base interactions energy: -514.737 where: short stacking energy: -248.598 Base-Backbone interact. energy: 1.462 local terms energy: -297.035790 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -85.495 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1699.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.137517 (E_RNA) where: Base-Base interactions energy: -1024.360 where: short stacking energy: -474.272 Base-Backbone interact. energy: 0.043 local terms energy: -496.820280 where: bonds (distance) C4'-P energy: -86.680 bonds (distance) P-C4' energy: -87.793 flat angles C4'-P-C4' energy: -99.715 flat angles P-C4'-P energy: -71.309 tors. eta vs tors. theta energy: -151.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1670.492222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.492222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.092222 (E_RNA) where: Base-Base interactions energy: -1002.987 where: short stacking energy: -481.210 Base-Backbone interact. energy: -1.219 local terms energy: -471.886538 where: bonds (distance) C4'-P energy: -74.351 bonds (distance) P-C4' energy: -83.687 flat angles C4'-P-C4' energy: -90.565 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -157.668 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1568.698952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.698952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.898952 (E_RNA) where: Base-Base interactions energy: -906.190 where: short stacking energy: -420.642 Base-Backbone interact. energy: -1.264 local terms energy: -461.445065 where: bonds (distance) C4'-P energy: -79.441 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -98.754 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -135.376 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1513.059340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.059340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.459340 (E_RNA) where: Base-Base interactions energy: -882.897 where: short stacking energy: -438.953 Base-Backbone interact. energy: -0.336 local terms energy: -437.226351 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -81.883 flat angles C4'-P-C4' energy: -94.488 flat angles P-C4'-P energy: -64.384 tors. eta vs tors. theta energy: -123.883 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1531.999851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.999851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.399851 (E_RNA) where: Base-Base interactions energy: -910.683 where: short stacking energy: -401.216 Base-Backbone interact. energy: -0.315 local terms energy: -428.401069 where: bonds (distance) C4'-P energy: -80.715 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -94.344 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -124.631 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1401.870885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.870885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.070885 (E_RNA) where: Base-Base interactions energy: -804.623 where: short stacking energy: -372.359 Base-Backbone interact. energy: 3.775 local terms energy: -410.222478 where: bonds (distance) C4'-P energy: -70.187 bonds (distance) P-C4' energy: -78.071 flat angles C4'-P-C4' energy: -90.005 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -114.287 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1315.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.414111 (E_RNA) where: Base-Base interactions energy: -720.013 where: short stacking energy: -327.115 Base-Backbone interact. energy: 1.523 local terms energy: -396.923763 where: bonds (distance) C4'-P energy: -80.817 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -89.254 flat angles P-C4'-P energy: -70.022 tors. eta vs tors. theta energy: -83.467 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1306.596465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.596465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.596465 (E_RNA) where: Base-Base interactions energy: -788.004 where: short stacking energy: -341.530 Base-Backbone interact. energy: 1.099 local terms energy: -366.691183 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -92.446 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -92.702 Dist. restrs. and SS energy: -153.000 (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: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1026.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.158223 (E_RNA) where: Base-Base interactions energy: -548.961 where: short stacking energy: -246.881 Base-Backbone interact. energy: -1.024 local terms energy: -320.173308 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -74.821 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -966.720305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.720305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.320305 (E_RNA) where: Base-Base interactions energy: -497.337 where: short stacking energy: -232.249 Base-Backbone interact. energy: 1.316 local terms energy: -312.299063 where: bonds (distance) C4'-P energy: -81.777 bonds (distance) P-C4' energy: -66.189 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1694.235695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.235695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.435695 (E_RNA) where: Base-Base interactions energy: -1013.304 where: short stacking energy: -485.525 Base-Backbone interact. energy: 1.667 local terms energy: -509.798956 where: bonds (distance) C4'-P energy: -84.132 bonds (distance) P-C4' energy: -95.917 flat angles C4'-P-C4' energy: -110.083 flat angles P-C4'-P energy: -67.479 tors. eta vs tors. theta energy: -152.189 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1664.784911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.784911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.584911 (E_RNA) where: Base-Base interactions energy: -987.672 where: short stacking energy: -479.901 Base-Backbone interact. energy: -0.294 local terms energy: -480.618615 where: bonds (distance) C4'-P energy: -92.148 bonds (distance) P-C4' energy: -89.043 flat angles C4'-P-C4' energy: -96.691 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -142.282 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1577.383543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.383543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.383543 (E_RNA) where: Base-Base interactions energy: -938.369 where: short stacking energy: -454.642 Base-Backbone interact. energy: -1.383 local terms energy: -439.631658 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -84.740 flat angles C4'-P-C4' energy: -89.056 flat angles P-C4'-P energy: -64.766 tors. eta vs tors. theta energy: -134.462 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1497.685727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.685727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.485727 (E_RNA) where: Base-Base interactions energy: -872.749 where: short stacking energy: -408.849 Base-Backbone interact. energy: 1.412 local terms energy: -430.148390 where: bonds (distance) C4'-P energy: -77.978 bonds (distance) P-C4' energy: -80.457 flat angles C4'-P-C4' energy: -89.761 flat angles P-C4'-P energy: -63.772 tors. eta vs tors. theta energy: -118.179 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1485.630054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.630054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.230054 (E_RNA) where: Base-Base interactions energy: -861.145 where: short stacking energy: -404.528 Base-Backbone interact. energy: 3.228 local terms energy: -433.313116 where: bonds (distance) C4'-P energy: -85.500 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -96.523 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -117.219 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1439.679291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.679291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.279291 (E_RNA) where: Base-Base interactions energy: -824.900 where: short stacking energy: -387.110 Base-Backbone interact. energy: -1.668 local terms energy: -418.711858 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -83.813 flat angles C4'-P-C4' energy: -93.291 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -116.822 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1323.738048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.738048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.538048 (E_RNA) where: Base-Base interactions energy: -765.193 where: short stacking energy: -325.313 Base-Backbone interact. energy: -2.647 local terms energy: -359.697180 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -75.244 flat angles C4'-P-C4' energy: -80.385 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -90.885 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1295.558749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.558749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.358749 (E_RNA) where: Base-Base interactions energy: -757.121 where: short stacking energy: -344.417 Base-Backbone interact. energy: -1.815 local terms energy: -385.423112 where: bonds (distance) C4'-P energy: -74.695 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -79.843 flat angles P-C4'-P energy: -61.050 tors. eta vs tors. theta energy: -95.436 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1009.744564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.744564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.144564 (E_RNA) where: Base-Base interactions energy: -540.798 where: short stacking energy: -238.387 Base-Backbone interact. energy: 1.319 local terms energy: -313.665305 where: bonds (distance) C4'-P energy: -92.536 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -967.277405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.277405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.677405 (E_RNA) where: Base-Base interactions energy: -513.603 where: short stacking energy: -242.632 Base-Backbone interact. energy: -1.039 local terms energy: -296.034798 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -77.319 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1701.505953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.505953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.305953 (E_RNA) where: Base-Base interactions energy: -1030.381 where: short stacking energy: -472.445 Base-Backbone interact. energy: -0.528 local terms energy: -501.396872 where: bonds (distance) C4'-P energy: -92.116 bonds (distance) P-C4' energy: -85.915 flat angles C4'-P-C4' energy: -106.596 flat angles P-C4'-P energy: -68.659 tors. eta vs tors. theta energy: -148.112 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1672.951999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.951999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.351999 (E_RNA) where: Base-Base interactions energy: -997.016 where: short stacking energy: -458.646 Base-Backbone interact. energy: -0.147 local terms energy: -474.188484 where: bonds (distance) C4'-P energy: -83.650 bonds (distance) P-C4' energy: -83.210 flat angles C4'-P-C4' energy: -95.602 flat angles P-C4'-P energy: -65.843 tors. eta vs tors. theta energy: -145.884 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1563.975223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.975223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.575223 (E_RNA) where: Base-Base interactions energy: -918.169 where: short stacking energy: -435.787 Base-Backbone interact. energy: -0.740 local terms energy: -450.665257 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -84.320 flat angles C4'-P-C4' energy: -87.459 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -142.965 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1533.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.516157 (E_RNA) where: Base-Base interactions energy: -922.086 where: short stacking energy: -440.866 Base-Backbone interact. energy: -0.376 local terms energy: -417.053789 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -80.217 flat angles C4'-P-C4' energy: -87.574 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -135.848 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1488.057334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.057334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.657334 (E_RNA) where: Base-Base interactions energy: -881.034 where: short stacking energy: -413.666 Base-Backbone interact. energy: -1.297 local terms energy: -411.326281 where: bonds (distance) C4'-P energy: -87.667 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -88.457 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -115.878 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1410.897580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.897580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.897580 (E_RNA) where: Base-Base interactions energy: -802.659 where: short stacking energy: -372.039 Base-Backbone interact. energy: -0.274 local terms energy: -409.964732 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -86.710 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -109.940 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1345.207146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.207146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.207146 (E_RNA) where: Base-Base interactions energy: -818.819 where: short stacking energy: -371.756 Base-Backbone interact. energy: -1.177 local terms energy: -372.211563 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -117.011 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1260.069790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.069790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.869790 (E_RNA) where: Base-Base interactions energy: -714.838 where: short stacking energy: -331.839 Base-Backbone interact. energy: -0.909 local terms energy: -348.122843 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -78.837 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -78.928 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -996.571630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.571630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.571630 (E_RNA) where: Base-Base interactions energy: -516.398 where: short stacking energy: -227.789 Base-Backbone interact. energy: -1.279 local terms energy: -325.895012 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -935.756442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.756442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.156442 (E_RNA) where: Base-Base interactions energy: -489.447 where: short stacking energy: -216.422 Base-Backbone interact. energy: 1.068 local terms energy: -290.777723 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1694.882787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.882787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.482787 (E_RNA) where: Base-Base interactions energy: -1035.193 where: short stacking energy: -487.645 Base-Backbone interact. energy: 1.256 local terms energy: -484.545551 where: bonds (distance) C4'-P energy: -80.968 bonds (distance) P-C4' energy: -92.206 flat angles C4'-P-C4' energy: -98.116 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -144.714 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1663.811132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.811132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.611132 (E_RNA) where: Base-Base interactions energy: -1004.911 where: short stacking energy: -464.590 Base-Backbone interact. energy: -1.249 local terms energy: -461.452016 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -86.703 flat angles C4'-P-C4' energy: -101.747 flat angles P-C4'-P energy: -57.968 tors. eta vs tors. theta energy: -149.566 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1557.195080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.195080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.195080 (E_RNA) where: Base-Base interactions energy: -920.777 where: short stacking energy: -429.050 Base-Backbone interact. energy: 0.346 local terms energy: -438.764111 where: bonds (distance) C4'-P energy: -81.965 bonds (distance) P-C4' energy: -83.559 flat angles C4'-P-C4' energy: -81.783 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -136.822 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1573.957878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.957878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.957878 (E_RNA) where: Base-Base interactions energy: -932.500 where: short stacking energy: -453.015 Base-Backbone interact. energy: -0.749 local terms energy: -442.709349 where: bonds (distance) C4'-P energy: -76.056 bonds (distance) P-C4' energy: -65.246 flat angles C4'-P-C4' energy: -92.742 flat angles P-C4'-P energy: -70.429 tors. eta vs tors. theta energy: -138.236 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1487.039246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.039246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.839246 (E_RNA) where: Base-Base interactions energy: -878.649 where: short stacking energy: -402.907 Base-Backbone interact. energy: -3.030 local terms energy: -409.160613 where: bonds (distance) C4'-P energy: -81.371 bonds (distance) P-C4' energy: -79.440 flat angles C4'-P-C4' energy: -85.717 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -113.609 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1408.592618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.592618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.792618 (E_RNA) where: Base-Base interactions energy: -806.367 where: short stacking energy: -374.148 Base-Backbone interact. energy: -0.527 local terms energy: -401.899489 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -87.072 flat angles P-C4'-P energy: -62.156 tors. eta vs tors. theta energy: -118.210 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1326.142247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.142247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.142247 (E_RNA) where: Base-Base interactions energy: -804.369 where: short stacking energy: -350.552 Base-Backbone interact. energy: -0.239 local terms energy: -368.534019 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -70.616 flat angles C4'-P-C4' energy: -81.794 flat angles P-C4'-P energy: -53.025 tors. eta vs tors. theta energy: -98.931 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1270.205642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.205642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.405642 (E_RNA) where: Base-Base interactions energy: -724.699 where: short stacking energy: -327.743 Base-Backbone interact. energy: -1.043 local terms energy: -353.663601 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -99.898 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1022.512250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.312250 (E_RNA) where: Base-Base interactions energy: -559.393 where: short stacking energy: -256.816 Base-Backbone interact. energy: 1.012 local terms energy: -303.930858 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -960.324091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.324091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.124091 (E_RNA) where: Base-Base interactions energy: -511.333 where: short stacking energy: -226.953 Base-Backbone interact. energy: -1.379 local terms energy: -287.411652 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1683.094565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.094565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.894565 (E_RNA) where: Base-Base interactions energy: -1032.053 where: short stacking energy: -464.307 Base-Backbone interact. energy: -0.004 local terms energy: -472.837511 where: bonds (distance) C4'-P energy: -84.535 bonds (distance) P-C4' energy: -77.852 flat angles C4'-P-C4' energy: -96.622 flat angles P-C4'-P energy: -72.078 tors. eta vs tors. theta energy: -141.751 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1664.907633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.907633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.507633 (E_RNA) where: Base-Base interactions energy: -1008.085 where: short stacking energy: -476.191 Base-Backbone interact. energy: -0.879 local terms energy: -461.543373 where: bonds (distance) C4'-P energy: -77.451 bonds (distance) P-C4' energy: -68.718 flat angles C4'-P-C4' energy: -98.511 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: -150.426 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1574.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.810909 (E_RNA) where: Base-Base interactions energy: -920.276 where: short stacking energy: -436.311 Base-Backbone interact. energy: -1.285 local terms energy: -451.250478 where: bonds (distance) C4'-P energy: -81.555 bonds (distance) P-C4' energy: -76.616 flat angles C4'-P-C4' energy: -98.853 flat angles P-C4'-P energy: -64.792 tors. eta vs tors. theta energy: -129.434 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1559.886593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.886593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.686593 (E_RNA) where: Base-Base interactions energy: -917.199 where: short stacking energy: -438.132 Base-Backbone interact. energy: -3.405 local terms energy: -443.082787 where: bonds (distance) C4'-P energy: -76.385 bonds (distance) P-C4' energy: -76.491 flat angles C4'-P-C4' energy: -96.449 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -137.997 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1463.206916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.206916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.606916 (E_RNA) where: Base-Base interactions energy: -834.734 where: short stacking energy: -383.165 Base-Backbone interact. energy: -0.546 local terms energy: -435.327601 where: bonds (distance) C4'-P energy: -80.705 bonds (distance) P-C4' energy: -90.327 flat angles C4'-P-C4' energy: -99.172 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -113.458 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1391.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.259103 (E_RNA) where: Base-Base interactions energy: -794.109 where: short stacking energy: -378.001 Base-Backbone interact. energy: -1.471 local terms energy: -395.679302 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -81.461 flat angles C4'-P-C4' energy: -86.824 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -115.498 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1295.806890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.806890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.806890 (E_RNA) where: Base-Base interactions energy: -774.038 where: short stacking energy: -330.293 Base-Backbone interact. energy: 0.304 local terms energy: -369.073219 where: bonds (distance) C4'-P energy: -73.905 bonds (distance) P-C4' energy: -75.587 flat angles C4'-P-C4' energy: -85.838 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -86.412 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1260.306183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.306183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.906183 (E_RNA) where: Base-Base interactions energy: -689.294 where: short stacking energy: -322.639 Base-Backbone interact. energy: -0.465 local terms energy: -376.147297 where: bonds (distance) C4'-P energy: -79.770 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -79.414 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1012.434649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.434649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.834649 (E_RNA) where: Base-Base interactions energy: -525.399 where: short stacking energy: -238.281 Base-Backbone interact. energy: -2.038 local terms energy: -328.396938 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -84.167 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1007.219275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.219275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.619275 (E_RNA) where: Base-Base interactions energy: -555.098 where: short stacking energy: -250.542 Base-Backbone interact. energy: -1.589 local terms energy: -293.932330 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1681.146213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.146213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.546213 (E_RNA) where: Base-Base interactions energy: -1023.918 where: short stacking energy: -471.826 Base-Backbone interact. energy: -1.019 local terms energy: -481.608754 where: bonds (distance) C4'-P energy: -78.619 bonds (distance) P-C4' energy: -88.161 flat angles C4'-P-C4' energy: -95.260 flat angles P-C4'-P energy: -69.343 tors. eta vs tors. theta energy: -150.226 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1672.632110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.632110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.032110 (E_RNA) where: Base-Base interactions energy: -987.055 where: short stacking energy: -476.489 Base-Backbone interact. energy: -0.937 local terms energy: -492.040571 where: bonds (distance) C4'-P energy: -92.069 bonds (distance) P-C4' energy: -93.328 flat angles C4'-P-C4' energy: -98.551 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -143.074 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1578.962836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.962836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.562836 (E_RNA) where: Base-Base interactions energy: -934.353 where: short stacking energy: -418.220 Base-Backbone interact. energy: -0.526 local terms energy: -449.684267 where: bonds (distance) C4'-P energy: -86.032 bonds (distance) P-C4' energy: -82.578 flat angles C4'-P-C4' energy: -87.689 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -127.757 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1527.172361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.172361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.972361 (E_RNA) where: Base-Base interactions energy: -892.018 where: short stacking energy: -419.612 Base-Backbone interact. energy: -0.951 local terms energy: -438.004119 where: bonds (distance) C4'-P energy: -85.455 bonds (distance) P-C4' energy: -71.518 flat angles C4'-P-C4' energy: -97.662 flat angles P-C4'-P energy: -63.531 tors. eta vs tors. theta energy: -119.838 Dist. restrs. and SS energy: -196.200 (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: 439 Temperature: 1.100000 Total energy: -1473.327049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.327049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.927049 (E_RNA) where: Base-Base interactions energy: -871.378 where: short stacking energy: -403.540 Base-Backbone interact. energy: -0.220 local terms energy: -416.329358 where: bonds (distance) C4'-P energy: -80.101 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -95.475 flat angles P-C4'-P energy: -55.228 tors. eta vs tors. theta energy: -121.037 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1392.090791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.090791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.690791 (E_RNA) where: Base-Base interactions energy: -805.320 where: short stacking energy: -348.241 Base-Backbone interact. energy: 1.319 local terms energy: -393.690108 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -86.907 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -94.639 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1295.959586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.959586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.759586 (E_RNA) where: Base-Base interactions energy: -768.583 where: short stacking energy: -343.957 Base-Backbone interact. energy: -0.720 local terms energy: -375.457376 where: bonds (distance) C4'-P energy: -73.924 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -89.996 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -97.763 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1240.676588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.676588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.676588 (E_RNA) where: Base-Base interactions energy: -692.127 where: short stacking energy: -299.408 Base-Backbone interact. energy: -0.667 local terms energy: -358.882263 where: bonds (distance) C4'-P energy: -76.975 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -79.748 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: -189.000 (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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -994.959937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.959937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.959937 (E_RNA) where: Base-Base interactions energy: -508.819 where: short stacking energy: -231.180 Base-Backbone interact. energy: -2.074 local terms energy: -331.066599 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -81.178 flat angles C4'-P-C4' energy: -78.051 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -988.743904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.743904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.543904 (E_RNA) where: Base-Base interactions energy: -550.400 where: short stacking energy: -251.767 Base-Backbone interact. energy: -2.501 local terms energy: -275.642402 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1706.042107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.042107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.042107 (E_RNA) where: Base-Base interactions energy: -1025.108 where: short stacking energy: -462.392 Base-Backbone interact. energy: -0.610 local terms energy: -509.324811 where: bonds (distance) C4'-P energy: -89.395 bonds (distance) P-C4' energy: -89.093 flat angles C4'-P-C4' energy: -101.235 flat angles P-C4'-P energy: -76.804 tors. eta vs tors. theta energy: -152.799 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1665.137404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.137404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.137404 (E_RNA) where: Base-Base interactions energy: -1004.682 where: short stacking energy: -456.656 Base-Backbone interact. energy: -0.169 local terms energy: -471.286487 where: bonds (distance) C4'-P energy: -81.032 bonds (distance) P-C4' energy: -82.597 flat angles C4'-P-C4' energy: -94.037 flat angles P-C4'-P energy: -68.087 tors. eta vs tors. theta energy: -145.534 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1581.630064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.630064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.630064 (E_RNA) where: Base-Base interactions energy: -933.985 where: short stacking energy: -442.564 Base-Backbone interact. energy: 0.589 local terms energy: -450.234663 where: bonds (distance) C4'-P energy: -79.941 bonds (distance) P-C4' energy: -75.264 flat angles C4'-P-C4' energy: -97.044 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -129.514 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1538.559730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.559730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.959730 (E_RNA) where: Base-Base interactions energy: -902.287 where: short stacking energy: -429.959 Base-Backbone interact. energy: 0.479 local terms energy: -435.151871 where: bonds (distance) C4'-P energy: -84.819 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -96.086 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -131.229 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1485.196852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.196852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.396852 (E_RNA) where: Base-Base interactions energy: -886.219 where: short stacking energy: -421.831 Base-Backbone interact. energy: -0.468 local terms energy: -398.709699 where: bonds (distance) C4'-P energy: -84.984 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -117.049 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1387.088762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.088762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.688762 (E_RNA) where: Base-Base interactions energy: -805.344 where: short stacking energy: -365.265 Base-Backbone interact. energy: 0.715 local terms energy: -388.059130 where: bonds (distance) C4'-P energy: -79.444 bonds (distance) P-C4' energy: -72.397 flat angles C4'-P-C4' energy: -80.695 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -100.750 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1310.247526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.247526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.247526 (E_RNA) where: Base-Base interactions energy: -791.512 where: short stacking energy: -330.350 Base-Backbone interact. energy: 2.315 local terms energy: -368.051203 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -77.070 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -62.027 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1308.394237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.394237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.594237 (E_RNA) where: Base-Base interactions energy: -742.464 where: short stacking energy: -334.670 Base-Backbone interact. energy: -1.144 local terms energy: -373.985328 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -83.532 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -99.784 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1048.847111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.847111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.847111 (E_RNA) where: Base-Base interactions energy: -556.160 where: short stacking energy: -255.435 Base-Backbone interact. energy: -1.262 local terms energy: -329.424770 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -84.963 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -956.209666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.209666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.809666 (E_RNA) where: Base-Base interactions energy: -503.987 where: short stacking energy: -229.863 Base-Backbone interact. energy: -0.814 local terms energy: -293.008080 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1704.321668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.321668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.721668 (E_RNA) where: Base-Base interactions energy: -1041.556 where: short stacking energy: -491.284 Base-Backbone interact. energy: -0.753 local terms energy: -487.412567 where: bonds (distance) C4'-P energy: -77.524 bonds (distance) P-C4' energy: -86.469 flat angles C4'-P-C4' energy: -101.531 flat angles P-C4'-P energy: -66.980 tors. eta vs tors. theta energy: -154.909 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1687.521001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.521001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.721001 (E_RNA) where: Base-Base interactions energy: -1007.610 where: short stacking energy: -482.759 Base-Backbone interact. energy: -1.450 local terms energy: -487.661927 where: bonds (distance) C4'-P energy: -77.529 bonds (distance) P-C4' energy: -89.555 flat angles C4'-P-C4' energy: -100.331 flat angles P-C4'-P energy: -68.243 tors. eta vs tors. theta energy: -152.003 Dist. restrs. and SS energy: -190.800 (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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1564.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.475901 (E_RNA) where: Base-Base interactions energy: -927.513 where: short stacking energy: -417.352 Base-Backbone interact. energy: 1.125 local terms energy: -438.088174 where: bonds (distance) C4'-P energy: -80.184 bonds (distance) P-C4' energy: -73.298 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -62.650 tors. eta vs tors. theta energy: -125.129 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1552.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.581520 (E_RNA) where: Base-Base interactions energy: -914.103 where: short stacking energy: -446.846 Base-Backbone interact. energy: -0.316 local terms energy: -440.162687 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -78.196 flat angles C4'-P-C4' energy: -96.414 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -143.967 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1476.346907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.346907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.546907 (E_RNA) where: Base-Base interactions energy: -838.453 where: short stacking energy: -392.781 Base-Backbone interact. energy: 3.160 local terms energy: -441.254641 where: bonds (distance) C4'-P energy: -86.729 bonds (distance) P-C4' energy: -70.444 flat angles C4'-P-C4' energy: -94.209 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -129.540 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1436.474683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.474683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.674683 (E_RNA) where: Base-Base interactions energy: -820.166 where: short stacking energy: -386.392 Base-Backbone interact. energy: -0.383 local terms energy: -416.125339 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -92.880 flat angles P-C4'-P energy: -61.277 tors. eta vs tors. theta energy: -108.826 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1263.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.016771 (E_RNA) where: Base-Base interactions energy: -772.667 where: short stacking energy: -339.328 Base-Backbone interact. energy: 4.623 local terms energy: -341.972820 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -88.220 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -83.737 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1249.262854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.262854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.262854 (E_RNA) where: Base-Base interactions energy: -707.607 where: short stacking energy: -307.732 Base-Backbone interact. energy: -1.088 local terms energy: -342.568119 where: bonds (distance) C4'-P energy: -66.569 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: -198.000 (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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1073.811866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.811866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.211866 (E_RNA) where: Base-Base interactions energy: -571.567 where: short stacking energy: -255.325 Base-Backbone interact. energy: -0.935 local terms energy: -335.709977 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -80.039 flat angles C4'-P-C4' energy: -80.674 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -956.210446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.210446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.010446 (E_RNA) where: Base-Base interactions energy: -480.774 where: short stacking energy: -229.040 Base-Backbone interact. energy: 1.723 local terms energy: -316.958954 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -76.492 flat angles C4'-P-C4' energy: -74.430 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1690.546525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.546525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.546525 (E_RNA) where: Base-Base interactions energy: -1028.068 where: short stacking energy: -468.069 Base-Backbone interact. energy: 1.019 local terms energy: -492.497457 where: bonds (distance) C4'-P energy: -89.109 bonds (distance) P-C4' energy: -81.708 flat angles C4'-P-C4' energy: -98.096 flat angles P-C4'-P energy: -72.288 tors. eta vs tors. theta energy: -151.296 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1692.847261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.847261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.847261 (E_RNA) where: Base-Base interactions energy: -1011.621 where: short stacking energy: -461.976 Base-Backbone interact. energy: -0.258 local terms energy: -482.967794 where: bonds (distance) C4'-P energy: -83.629 bonds (distance) P-C4' energy: -89.593 flat angles C4'-P-C4' energy: -89.182 flat angles P-C4'-P energy: -71.991 tors. eta vs tors. theta energy: -148.572 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1587.486231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.486231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.886231 (E_RNA) where: Base-Base interactions energy: -942.491 where: short stacking energy: -436.447 Base-Backbone interact. energy: -1.735 local terms energy: -450.660338 where: bonds (distance) C4'-P energy: -83.960 bonds (distance) P-C4' energy: -82.676 flat angles C4'-P-C4' energy: -92.134 flat angles P-C4'-P energy: -62.377 tors. eta vs tors. theta energy: -129.513 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1546.965900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.965900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.165900 (E_RNA) where: Base-Base interactions energy: -908.335 where: short stacking energy: -423.039 Base-Backbone interact. energy: 0.716 local terms energy: -439.546454 where: bonds (distance) C4'-P energy: -75.365 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -93.874 flat angles P-C4'-P energy: -65.943 tors. eta vs tors. theta energy: -130.874 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1457.058563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.058563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.258563 (E_RNA) where: Base-Base interactions energy: -853.416 where: short stacking energy: -393.118 Base-Backbone interact. energy: -0.750 local terms energy: -412.091882 where: bonds (distance) C4'-P energy: -78.590 bonds (distance) P-C4' energy: -78.736 flat angles C4'-P-C4' energy: -94.331 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -117.875 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1440.168805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.168805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.168805 (E_RNA) where: Base-Base interactions energy: -832.085 where: short stacking energy: -396.457 Base-Backbone interact. energy: -1.213 local terms energy: -408.871460 where: bonds (distance) C4'-P energy: -80.816 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -87.216 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -118.135 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1323.218945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.218945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.018945 (E_RNA) where: Base-Base interactions energy: -756.174 where: short stacking energy: -341.229 Base-Backbone interact. energy: 2.135 local terms energy: -372.980033 where: bonds (distance) C4'-P energy: -76.152 bonds (distance) P-C4' energy: -74.280 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -100.235 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1285.060998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.060998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.860998 (E_RNA) where: Base-Base interactions energy: -773.279 where: short stacking energy: -337.664 Base-Backbone interact. energy: -1.647 local terms energy: -367.934889 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -83.719 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -98.700 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1013.092286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.092286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.692286 (E_RNA) where: Base-Base interactions energy: -551.136 where: short stacking energy: -265.659 Base-Backbone interact. energy: -0.682 local terms energy: -302.874425 where: bonds (distance) C4'-P energy: -75.360 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1018.296175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.296175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.696175 (E_RNA) where: Base-Base interactions energy: -524.088 where: short stacking energy: -239.626 Base-Backbone interact. energy: 0.616 local terms energy: -329.223849 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -82.463 flat angles C4'-P-C4' energy: -75.976 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1693.592652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.592652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.592652 (E_RNA) where: Base-Base interactions energy: -1041.642 where: short stacking energy: -459.951 Base-Backbone interact. energy: -0.619 local terms energy: -480.332007 where: bonds (distance) C4'-P energy: -86.247 bonds (distance) P-C4' energy: -85.762 flat angles C4'-P-C4' energy: -97.725 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -144.478 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1662.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.190673 (E_RNA) where: Base-Base interactions energy: -1008.689 where: short stacking energy: -478.759 Base-Backbone interact. energy: -0.863 local terms energy: -453.639365 where: bonds (distance) C4'-P energy: -78.724 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -102.020 flat angles P-C4'-P energy: -58.907 tors. eta vs tors. theta energy: -142.903 Dist. restrs. and SS energy: -199.800 (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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1575.189422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.189422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.989422 (E_RNA) where: Base-Base interactions energy: -936.614 where: short stacking energy: -424.028 Base-Backbone interact. energy: -0.543 local terms energy: -441.832694 where: bonds (distance) C4'-P energy: -76.518 bonds (distance) P-C4' energy: -79.670 flat angles C4'-P-C4' energy: -89.547 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -134.395 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1542.160776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.160776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.760776 (E_RNA) where: Base-Base interactions energy: -899.774 where: short stacking energy: -415.943 Base-Backbone interact. energy: -1.186 local terms energy: -446.801049 where: bonds (distance) C4'-P energy: -77.905 bonds (distance) P-C4' energy: -82.300 flat angles C4'-P-C4' energy: -95.779 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -131.871 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1462.129820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.129820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.529820 (E_RNA) where: Base-Base interactions energy: -844.132 where: short stacking energy: -377.618 Base-Backbone interact. energy: -1.341 local terms energy: -424.056831 where: bonds (distance) C4'-P energy: -84.475 bonds (distance) P-C4' energy: -86.480 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -114.940 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1408.929506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.929506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.529506 (E_RNA) where: Base-Base interactions energy: -810.063 where: short stacking energy: -369.277 Base-Backbone interact. energy: 1.667 local terms energy: -406.134226 where: bonds (distance) C4'-P energy: -79.236 bonds (distance) P-C4' energy: -78.988 flat angles C4'-P-C4' energy: -88.879 flat angles P-C4'-P energy: -52.403 tors. eta vs tors. theta energy: -106.629 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1315.816122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.816122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.616122 (E_RNA) where: Base-Base interactions energy: -736.007 where: short stacking energy: -333.092 Base-Backbone interact. energy: -0.268 local terms energy: -383.340679 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -81.444 flat angles C4'-P-C4' energy: -86.129 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -105.655 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1223.165364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.165364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.165364 (E_RNA) where: Base-Base interactions energy: -698.909 where: short stacking energy: -296.639 Base-Backbone interact. energy: -0.355 local terms energy: -370.901231 where: bonds (distance) C4'-P energy: -89.028 bonds (distance) P-C4' energy: -73.514 flat angles C4'-P-C4' energy: -78.491 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1049.971226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.971226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.571226 (E_RNA) where: Base-Base interactions energy: -560.695 where: short stacking energy: -282.089 Base-Backbone interact. energy: -1.932 local terms energy: -328.944144 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -73.582 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -78.205 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1020.253619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.253619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.453619 (E_RNA) where: Base-Base interactions energy: -559.067 where: short stacking energy: -265.110 Base-Backbone interact. energy: 1.366 local terms energy: -298.752133 where: bonds (distance) C4'-P energy: -73.497 bonds (distance) P-C4' energy: -70.100 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1722.148471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.148471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.948471 (E_RNA) where: Base-Base interactions energy: -1032.722 where: short stacking energy: -481.195 Base-Backbone interact. energy: -0.256 local terms energy: -492.970545 where: bonds (distance) C4'-P energy: -86.189 bonds (distance) P-C4' energy: -90.952 flat angles C4'-P-C4' energy: -98.343 flat angles P-C4'-P energy: -72.069 tors. eta vs tors. theta energy: -145.417 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1652.356959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.356959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.556959 (E_RNA) where: Base-Base interactions energy: -1008.024 where: short stacking energy: -462.979 Base-Backbone interact. energy: 1.554 local terms energy: -473.086800 where: bonds (distance) C4'-P energy: -96.983 bonds (distance) P-C4' energy: -84.350 flat angles C4'-P-C4' energy: -91.179 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -149.916 Dist. restrs. and SS energy: -172.800 (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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1572.225554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.225554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.025554 (E_RNA) where: Base-Base interactions energy: -920.780 where: short stacking energy: -416.339 Base-Backbone interact. energy: 1.813 local terms energy: -457.057945 where: bonds (distance) C4'-P energy: -87.524 bonds (distance) P-C4' energy: -80.228 flat angles C4'-P-C4' energy: -96.735 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -131.929 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1543.761964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.761964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.561964 (E_RNA) where: Base-Base interactions energy: -911.880 where: short stacking energy: -419.742 Base-Backbone interact. energy: -0.437 local terms energy: -435.244725 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -84.748 flat angles C4'-P-C4' energy: -98.404 flat angles P-C4'-P energy: -59.511 tors. eta vs tors. theta energy: -123.383 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1476.384491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.384491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.984491 (E_RNA) where: Base-Base interactions energy: -861.123 where: short stacking energy: -403.771 Base-Backbone interact. energy: -1.482 local terms energy: -419.379937 where: bonds (distance) C4'-P energy: -75.191 bonds (distance) P-C4' energy: -80.354 flat angles C4'-P-C4' energy: -91.830 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -113.931 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1442.774192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.774192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.974192 (E_RNA) where: Base-Base interactions energy: -813.095 where: short stacking energy: -381.625 Base-Backbone interact. energy: -1.184 local terms energy: -437.695534 where: bonds (distance) C4'-P energy: -84.582 bonds (distance) P-C4' energy: -84.765 flat angles C4'-P-C4' energy: -91.584 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -122.885 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1324.346524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.346524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.746524 (E_RNA) where: Base-Base interactions energy: -748.040 where: short stacking energy: -346.441 Base-Backbone interact. energy: -1.142 local terms energy: -382.564723 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -71.960 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -107.098 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1259.525379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.525379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.725379 (E_RNA) where: Base-Base interactions energy: -744.586 where: short stacking energy: -346.707 Base-Backbone interact. energy: -1.448 local terms energy: -358.691074 where: bonds (distance) C4'-P energy: -71.464 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -96.805 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1069.852532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.852532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.252532 (E_RNA) where: Base-Base interactions energy: -575.188 where: short stacking energy: -262.915 Base-Backbone interact. energy: -0.798 local terms energy: -328.265798 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -75.125 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -74.268 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -990.624165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.624165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.824165 (E_RNA) where: Base-Base interactions energy: -508.064 where: short stacking energy: -232.339 Base-Backbone interact. energy: 1.488 local terms energy: -329.248265 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -73.748 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1701.933205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.933205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.933205 (E_RNA) where: Base-Base interactions energy: -1011.621 where: short stacking energy: -488.006 Base-Backbone interact. energy: -1.493 local terms energy: -490.818697 where: bonds (distance) C4'-P energy: -79.342 bonds (distance) P-C4' energy: -88.263 flat angles C4'-P-C4' energy: -102.008 flat angles P-C4'-P energy: -70.860 tors. eta vs tors. theta energy: -150.346 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1652.731263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.731263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.131263 (E_RNA) where: Base-Base interactions energy: -1004.811 where: short stacking energy: -466.641 Base-Backbone interact. energy: -0.089 local terms energy: -473.230437 where: bonds (distance) C4'-P energy: -85.003 bonds (distance) P-C4' energy: -87.603 flat angles C4'-P-C4' energy: -95.404 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -141.915 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1591.065817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.065817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.865817 (E_RNA) where: Base-Base interactions energy: -957.327 where: short stacking energy: -429.796 Base-Backbone interact. energy: -1.582 local terms energy: -435.956577 where: bonds (distance) C4'-P energy: -68.971 bonds (distance) P-C4' energy: -73.403 flat angles C4'-P-C4' energy: -104.399 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -130.751 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1551.036652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.036652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.236652 (E_RNA) where: Base-Base interactions energy: -908.931 where: short stacking energy: -415.862 Base-Backbone interact. energy: -0.446 local terms energy: -441.858871 where: bonds (distance) C4'-P energy: -87.637 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -93.930 flat angles P-C4'-P energy: -53.136 tors. eta vs tors. theta energy: -132.720 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1509.969991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.969991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.169991 (E_RNA) where: Base-Base interactions energy: -892.883 where: short stacking energy: -394.971 Base-Backbone interact. energy: -0.666 local terms energy: -416.621486 where: bonds (distance) C4'-P energy: -75.822 bonds (distance) P-C4' energy: -79.449 flat angles C4'-P-C4' energy: -88.529 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -126.250 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1438.208480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.208480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.008480 (E_RNA) where: Base-Base interactions energy: -855.983 where: short stacking energy: -386.760 Base-Backbone interact. energy: 0.668 local terms energy: -386.694198 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -73.112 flat angles C4'-P-C4' energy: -85.927 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -112.159 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1322.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.710472 (E_RNA) where: Base-Base interactions energy: -752.584 where: short stacking energy: -327.426 Base-Backbone interact. energy: 3.805 local terms energy: -377.931475 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -85.118 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -104.464 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1244.347985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.347985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.947985 (E_RNA) where: Base-Base interactions energy: -739.542 where: short stacking energy: -319.191 Base-Backbone interact. energy: -2.154 local terms energy: -344.251743 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -83.974 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -81.880 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1081.115766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.115766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.515766 (E_RNA) where: Base-Base interactions energy: -573.998 where: short stacking energy: -280.865 Base-Backbone interact. energy: -1.448 local terms energy: -349.069497 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -87.383 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -956.493671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.493671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.693671 (E_RNA) where: Base-Base interactions energy: -495.349 where: short stacking energy: -221.678 Base-Backbone interact. energy: 1.500 local terms energy: -298.845235 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -80.419 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1685.864880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.864880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.664880 (E_RNA) where: Base-Base interactions energy: -991.269 where: short stacking energy: -452.545 Base-Backbone interact. energy: -0.888 local terms energy: -497.508148 where: bonds (distance) C4'-P energy: -83.956 bonds (distance) P-C4' energy: -88.828 flat angles C4'-P-C4' energy: -105.826 flat angles P-C4'-P energy: -74.682 tors. eta vs tors. theta energy: -144.217 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1659.009523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.009523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.409523 (E_RNA) where: Base-Base interactions energy: -1016.304 where: short stacking energy: -465.753 Base-Backbone interact. energy: -1.462 local terms energy: -466.643769 where: bonds (distance) C4'-P energy: -69.897 bonds (distance) P-C4' energy: -86.821 flat angles C4'-P-C4' energy: -97.545 flat angles P-C4'-P energy: -61.521 tors. eta vs tors. theta energy: -150.860 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1587.730993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.730993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.930993 (E_RNA) where: Base-Base interactions energy: -943.877 where: short stacking energy: -435.190 Base-Backbone interact. energy: 2.260 local terms energy: -446.313717 where: bonds (distance) C4'-P energy: -75.123 bonds (distance) P-C4' energy: -79.875 flat angles C4'-P-C4' energy: -92.668 flat angles P-C4'-P energy: -68.335 tors. eta vs tors. theta energy: -130.313 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1555.743875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.743875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.143875 (E_RNA) where: Base-Base interactions energy: -906.577 where: short stacking energy: -414.686 Base-Backbone interact. energy: -1.891 local terms energy: -445.675648 where: bonds (distance) C4'-P energy: -71.974 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -99.562 flat angles P-C4'-P energy: -67.441 tors. eta vs tors. theta energy: -130.181 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1495.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.546532 (E_RNA) where: Base-Base interactions energy: -868.738 where: short stacking energy: -402.080 Base-Backbone interact. energy: -1.767 local terms energy: -431.041521 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -92.041 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -121.229 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1441.142392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.142392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.142392 (E_RNA) where: Base-Base interactions energy: -827.392 where: short stacking energy: -388.381 Base-Backbone interact. energy: -1.649 local terms energy: -414.101420 where: bonds (distance) C4'-P energy: -79.795 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -95.746 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -124.039 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1251.286019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.286019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.886019 (E_RNA) where: Base-Base interactions energy: -747.719 where: short stacking energy: -332.822 Base-Backbone interact. energy: -0.625 local terms energy: -344.542039 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -82.205 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -87.954 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1292.433516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.433516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.833516 (E_RNA) where: Base-Base interactions energy: -735.884 where: short stacking energy: -339.881 Base-Backbone interact. energy: 1.720 local terms energy: -365.669386 where: bonds (distance) C4'-P energy: -80.942 bonds (distance) P-C4' energy: -66.105 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -98.056 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1084.517230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.517230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.317230 (E_RNA) where: Base-Base interactions energy: -617.095 where: short stacking energy: -285.886 Base-Backbone interact. energy: 0.650 local terms energy: -307.872400 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -934.070513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.470513 (E_RNA) where: Base-Base interactions energy: -490.743 where: short stacking energy: -232.085 Base-Backbone interact. energy: 0.992 local terms energy: -296.719481 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -74.998 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1689.239999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.239999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.239999 (E_RNA) where: Base-Base interactions energy: -989.271 where: short stacking energy: -463.206 Base-Backbone interact. energy: -1.299 local terms energy: -500.669417 where: bonds (distance) C4'-P energy: -89.644 bonds (distance) P-C4' energy: -84.953 flat angles C4'-P-C4' energy: -104.167 flat angles P-C4'-P energy: -74.092 tors. eta vs tors. theta energy: -147.814 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1682.762304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.762304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.162304 (E_RNA) where: Base-Base interactions energy: -1016.880 where: short stacking energy: -478.664 Base-Backbone interact. energy: -1.647 local terms energy: -489.635575 where: bonds (distance) C4'-P energy: -90.552 bonds (distance) P-C4' energy: -92.450 flat angles C4'-P-C4' energy: -94.368 flat angles P-C4'-P energy: -63.820 tors. eta vs tors. theta energy: -148.445 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1602.724269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.724269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.124269 (E_RNA) where: Base-Base interactions energy: -963.237 where: short stacking energy: -460.520 Base-Backbone interact. energy: -0.585 local terms energy: -446.301651 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -82.277 flat angles C4'-P-C4' energy: -87.220 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -142.382 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1559.244417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.244417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.244417 (E_RNA) where: Base-Base interactions energy: -926.507 where: short stacking energy: -418.137 Base-Backbone interact. energy: -0.698 local terms energy: -443.039916 where: bonds (distance) C4'-P energy: -78.737 bonds (distance) P-C4' energy: -85.652 flat angles C4'-P-C4' energy: -100.991 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -127.273 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1491.268073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.268073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.268073 (E_RNA) where: Base-Base interactions energy: -852.944 where: short stacking energy: -385.813 Base-Backbone interact. energy: -1.593 local terms energy: -438.731111 where: bonds (distance) C4'-P energy: -84.467 bonds (distance) P-C4' energy: -79.356 flat angles C4'-P-C4' energy: -99.256 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -124.666 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1513.251333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.251333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.851333 (E_RNA) where: Base-Base interactions energy: -890.030 where: short stacking energy: -414.401 Base-Backbone interact. energy: -0.937 local terms energy: -427.884660 where: bonds (distance) C4'-P energy: -76.127 bonds (distance) P-C4' energy: -88.158 flat angles C4'-P-C4' energy: -80.241 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -126.054 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1308.779171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.779171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.379171 (E_RNA) where: Base-Base interactions energy: -814.135 where: short stacking energy: -341.486 Base-Backbone interact. energy: 0.511 local terms energy: -336.755365 where: bonds (distance) C4'-P energy: -68.116 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -92.483 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1290.666188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.666188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.666188 (E_RNA) where: Base-Base interactions energy: -734.283 where: short stacking energy: -329.773 Base-Backbone interact. energy: -0.453 local terms energy: -357.930219 where: bonds (distance) C4'-P energy: -70.853 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -96.745 Dist. restrs. and SS energy: -198.000 (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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1054.372320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.372320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.772320 (E_RNA) where: Base-Base interactions energy: -568.250 where: short stacking energy: -263.517 Base-Backbone interact. energy: -0.978 local terms energy: -319.543951 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -920.066700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.066700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.266700 (E_RNA) where: Base-Base interactions energy: -495.343 where: short stacking energy: -250.066 Base-Backbone interact. energy: 0.768 local terms energy: -270.692219 where: bonds (distance) C4'-P energy: -69.944 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1695.611724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.611724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.611724 (E_RNA) where: Base-Base interactions energy: -1018.700 where: short stacking energy: -473.753 Base-Backbone interact. energy: -0.688 local terms energy: -478.223624 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -90.092 flat angles C4'-P-C4' energy: -103.230 flat angles P-C4'-P energy: -70.483 tors. eta vs tors. theta energy: -146.842 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1667.032628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.032628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.832628 (E_RNA) where: Base-Base interactions energy: -1020.566 where: short stacking energy: -486.230 Base-Backbone interact. energy: -0.416 local terms energy: -476.849998 where: bonds (distance) C4'-P energy: -85.624 bonds (distance) P-C4' energy: -74.397 flat angles C4'-P-C4' energy: -103.742 flat angles P-C4'-P energy: -63.225 tors. eta vs tors. theta energy: -149.862 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1587.583500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.583500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.983500 (E_RNA) where: Base-Base interactions energy: -939.685 where: short stacking energy: -429.334 Base-Backbone interact. energy: -0.306 local terms energy: -454.992006 where: bonds (distance) C4'-P energy: -79.922 bonds (distance) P-C4' energy: -84.295 flat angles C4'-P-C4' energy: -92.786 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -140.425 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1521.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.495025 (E_RNA) where: Base-Base interactions energy: -896.817 where: short stacking energy: -400.972 Base-Backbone interact. energy: 1.524 local terms energy: -426.201425 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -91.903 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -122.097 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1500.293662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.293662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.893662 (E_RNA) where: Base-Base interactions energy: -890.043 where: short stacking energy: -413.951 Base-Backbone interact. energy: -1.024 local terms energy: -414.826775 where: bonds (distance) C4'-P energy: -83.813 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -88.614 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -122.583 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1454.714576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.714576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.314576 (E_RNA) where: Base-Base interactions energy: -833.920 where: short stacking energy: -380.980 Base-Backbone interact. energy: -0.845 local terms energy: -425.550072 where: bonds (distance) C4'-P energy: -76.851 bonds (distance) P-C4' energy: -79.447 flat angles C4'-P-C4' energy: -91.645 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -121.624 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1333.818687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.818687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.018687 (E_RNA) where: Base-Base interactions energy: -810.422 where: short stacking energy: -350.051 Base-Backbone interact. energy: 0.583 local terms energy: -360.180107 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -79.321 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -105.410 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1275.455946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.455946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.255946 (E_RNA) where: Base-Base interactions energy: -705.021 where: short stacking energy: -313.336 Base-Backbone interact. energy: -3.210 local terms energy: -371.024844 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -85.448 flat angles P-C4'-P energy: -55.734 tors. eta vs tors. theta energy: -85.377 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1042.380513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.380513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.180513 (E_RNA) where: Base-Base interactions energy: -570.412 where: short stacking energy: -285.039 Base-Backbone interact. energy: -0.036 local terms energy: -311.732224 where: bonds (distance) C4'-P energy: -68.980 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -905.736711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.736711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.936711 (E_RNA) where: Base-Base interactions energy: -485.340 where: short stacking energy: -207.949 Base-Backbone interact. energy: 1.475 local terms energy: -267.071200 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -72.791 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1710.165925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.165925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.365925 (E_RNA) where: Base-Base interactions energy: -1030.763 where: short stacking energy: -487.005 Base-Backbone interact. energy: -1.026 local terms energy: -487.577351 where: bonds (distance) C4'-P energy: -81.858 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -98.811 flat angles P-C4'-P energy: -70.968 tors. eta vs tors. theta energy: -154.751 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1667.718080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.718080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.918080 (E_RNA) where: Base-Base interactions energy: -1023.908 where: short stacking energy: -465.531 Base-Backbone interact. energy: 1.305 local terms energy: -472.314804 where: bonds (distance) C4'-P energy: -77.133 bonds (distance) P-C4' energy: -92.481 flat angles C4'-P-C4' energy: -98.973 flat angles P-C4'-P energy: -60.959 tors. eta vs tors. theta energy: -142.769 Dist. restrs. and SS energy: -172.800 (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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1566.466105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.466105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.266105 (E_RNA) where: Base-Base interactions energy: -922.025 where: short stacking energy: -434.739 Base-Backbone interact. energy: -1.308 local terms energy: -446.933161 where: bonds (distance) C4'-P energy: -88.135 bonds (distance) P-C4' energy: -74.036 flat angles C4'-P-C4' energy: -90.341 flat angles P-C4'-P energy: -64.605 tors. eta vs tors. theta energy: -129.817 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1524.005735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.005735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.405735 (E_RNA) where: Base-Base interactions energy: -882.354 where: short stacking energy: -431.062 Base-Backbone interact. energy: -1.340 local terms energy: -438.711129 where: bonds (distance) C4'-P energy: -77.338 bonds (distance) P-C4' energy: -84.417 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -130.286 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1485.337291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.337291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.337291 (E_RNA) where: Base-Base interactions energy: -874.407 where: short stacking energy: -393.223 Base-Backbone interact. energy: 3.375 local terms energy: -425.305401 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -90.840 flat angles C4'-P-C4' energy: -87.382 flat angles P-C4'-P energy: -66.149 tors. eta vs tors. theta energy: -117.457 Dist. restrs. and SS energy: -189.000 (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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1432.957850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.957850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.957850 (E_RNA) where: Base-Base interactions energy: -832.890 where: short stacking energy: -396.305 Base-Backbone interact. energy: -1.726 local terms energy: -400.342064 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -92.172 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -114.113 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1314.652747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.652747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.252747 (E_RNA) where: Base-Base interactions energy: -777.094 where: short stacking energy: -340.032 Base-Backbone interact. energy: -1.023 local terms energy: -378.135222 where: bonds (distance) C4'-P energy: -62.205 bonds (distance) P-C4' energy: -73.627 flat angles C4'-P-C4' energy: -84.360 flat angles P-C4'-P energy: -58.207 tors. eta vs tors. theta energy: -99.736 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1248.921129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.921129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.721129 (E_RNA) where: Base-Base interactions energy: -693.960 where: short stacking energy: -312.802 Base-Backbone interact. energy: -2.069 local terms energy: -356.692010 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -82.512 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -90.617 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1030.173394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.173394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.773394 (E_RNA) where: Base-Base interactions energy: -532.159 where: short stacking energy: -239.412 Base-Backbone interact. energy: -0.755 local terms energy: -338.858967 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -88.287 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -59.301 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -893.974816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.974816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.774816 (E_RNA) where: Base-Base interactions energy: -475.043 where: short stacking energy: -210.530 Base-Backbone interact. energy: -1.677 local terms energy: -266.054882 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1717.151255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.151255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.351255 (E_RNA) where: Base-Base interactions energy: -1038.722 where: short stacking energy: -483.519 Base-Backbone interact. energy: -1.438 local terms energy: -477.190926 where: bonds (distance) C4'-P energy: -84.935 bonds (distance) P-C4' energy: -81.670 flat angles C4'-P-C4' energy: -97.477 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -148.196 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1667.806741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.806741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.806741 (E_RNA) where: Base-Base interactions energy: -1018.589 where: short stacking energy: -469.641 Base-Backbone interact. energy: -1.732 local terms energy: -476.486448 where: bonds (distance) C4'-P energy: -71.088 bonds (distance) P-C4' energy: -88.592 flat angles C4'-P-C4' energy: -97.328 flat angles P-C4'-P energy: -72.207 tors. eta vs tors. theta energy: -147.271 Dist. restrs. and SS energy: -171.000 (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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1562.808645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.808645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.008645 (E_RNA) where: Base-Base interactions energy: -908.959 where: short stacking energy: -440.863 Base-Backbone interact. energy: -0.832 local terms energy: -453.217865 where: bonds (distance) C4'-P energy: -81.771 bonds (distance) P-C4' energy: -84.005 flat angles C4'-P-C4' energy: -96.539 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -136.836 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1516.681272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.681272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.881272 (E_RNA) where: Base-Base interactions energy: -904.682 where: short stacking energy: -429.994 Base-Backbone interact. energy: 0.225 local terms energy: -421.423941 where: bonds (distance) C4'-P energy: -82.235 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -51.079 tors. eta vs tors. theta energy: -130.685 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1493.351725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.351725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.551725 (E_RNA) where: Base-Base interactions energy: -884.706 where: short stacking energy: -403.551 Base-Backbone interact. energy: -0.334 local terms energy: -408.511694 where: bonds (distance) C4'-P energy: -72.308 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -89.796 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -121.463 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1447.951964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.951964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.551964 (E_RNA) where: Base-Base interactions energy: -840.265 where: short stacking energy: -391.483 Base-Backbone interact. energy: -1.846 local terms energy: -411.440755 where: bonds (distance) C4'-P energy: -79.328 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -116.794 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1315.896973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.896973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.096973 (E_RNA) where: Base-Base interactions energy: -799.767 where: short stacking energy: -358.867 Base-Backbone interact. energy: 3.863 local terms energy: -356.192848 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -101.493 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1292.152992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.152992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.352992 (E_RNA) where: Base-Base interactions energy: -740.620 where: short stacking energy: -326.709 Base-Backbone interact. energy: -0.597 local terms energy: -360.135820 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -73.215 flat angles C4'-P-C4' energy: -84.623 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -96.102 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1029.857803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.857803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.257803 (E_RNA) where: Base-Base interactions energy: -539.670 where: short stacking energy: -269.475 Base-Backbone interact. energy: -1.709 local terms energy: -331.878439 where: bonds (distance) C4'-P energy: -78.819 bonds (distance) P-C4' energy: -83.707 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -883.042959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.042959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.242959 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -206.550 Base-Backbone interact. energy: 4.135 local terms energy: -294.358846 where: bonds (distance) C4'-P energy: -77.856 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -50.292 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: -145.800 (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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1688.645077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.645077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.245077 (E_RNA) where: Base-Base interactions energy: -999.062 where: short stacking energy: -466.849 Base-Backbone interact. energy: -0.876 local terms energy: -494.307502 where: bonds (distance) C4'-P energy: -88.076 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -102.532 flat angles P-C4'-P energy: -70.223 tors. eta vs tors. theta energy: -148.552 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1673.199313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.199313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.799313 (E_RNA) where: Base-Base interactions energy: -1011.328 where: short stacking energy: -473.783 Base-Backbone interact. energy: -0.786 local terms energy: -484.684854 where: bonds (distance) C4'-P energy: -89.433 bonds (distance) P-C4' energy: -83.127 flat angles C4'-P-C4' energy: -102.755 flat angles P-C4'-P energy: -63.021 tors. eta vs tors. theta energy: -146.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1579.400034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.400034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.200034 (E_RNA) where: Base-Base interactions energy: -927.845 where: short stacking energy: -447.074 Base-Backbone interact. energy: -0.806 local terms energy: -454.548748 where: bonds (distance) C4'-P energy: -81.203 bonds (distance) P-C4' energy: -82.083 flat angles C4'-P-C4' energy: -90.000 flat angles P-C4'-P energy: -66.528 tors. eta vs tors. theta energy: -134.734 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1550.709584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.709584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.709584 (E_RNA) where: Base-Base interactions energy: -924.630 where: short stacking energy: -443.621 Base-Backbone interact. energy: 0.957 local terms energy: -429.036638 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -66.400 flat angles C4'-P-C4' energy: -97.700 flat angles P-C4'-P energy: -63.997 tors. eta vs tors. theta energy: -132.432 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1438.430461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.430461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.230461 (E_RNA) where: Base-Base interactions energy: -856.432 where: short stacking energy: -382.141 Base-Backbone interact. energy: -0.588 local terms energy: -385.210563 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -89.789 flat angles P-C4'-P energy: -60.049 tors. eta vs tors. theta energy: -103.735 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1423.182101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.182101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.182101 (E_RNA) where: Base-Base interactions energy: -822.008 where: short stacking energy: -387.005 Base-Backbone interact. energy: 0.307 local terms energy: -403.481304 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -77.621 flat angles C4'-P-C4' energy: -88.235 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -114.728 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1321.129484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.129484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.929484 (E_RNA) where: Base-Base interactions energy: -784.292 where: short stacking energy: -329.015 Base-Backbone interact. energy: -1.098 local terms energy: -375.539455 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -77.735 flat angles C4'-P-C4' energy: -88.308 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -98.272 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1246.311991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.311991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.511991 (E_RNA) where: Base-Base interactions energy: -689.741 where: short stacking energy: -322.575 Base-Backbone interact. energy: 0.187 local terms energy: -365.957866 where: bonds (distance) C4'-P energy: -74.867 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -88.927 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -77.340 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1000.869186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.869186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.069186 (E_RNA) where: Base-Base interactions energy: -540.388 where: short stacking energy: -247.296 Base-Backbone interact. energy: -1.575 local terms energy: -295.106172 where: bonds (distance) C4'-P energy: -65.563 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -873.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.874906 (E_RNA) where: Base-Base interactions energy: -459.582 where: short stacking energy: -203.606 Base-Backbone interact. energy: -2.345 local terms energy: -258.947312 where: bonds (distance) C4'-P energy: -70.780 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1674.424453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.424453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.824453 (E_RNA) where: Base-Base interactions energy: -1007.878 where: short stacking energy: -459.217 Base-Backbone interact. energy: -0.380 local terms energy: -491.566921 where: bonds (distance) C4'-P energy: -84.040 bonds (distance) P-C4' energy: -97.571 flat angles C4'-P-C4' energy: -100.406 flat angles P-C4'-P energy: -69.628 tors. eta vs tors. theta energy: -139.922 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1662.101248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.101248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.901248 (E_RNA) where: Base-Base interactions energy: -993.394 where: short stacking energy: -465.549 Base-Backbone interact. energy: -2.400 local terms energy: -479.106903 where: bonds (distance) C4'-P energy: -78.504 bonds (distance) P-C4' energy: -77.366 flat angles C4'-P-C4' energy: -93.851 flat angles P-C4'-P energy: -78.201 tors. eta vs tors. theta energy: -151.184 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1555.233755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.233755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.033755 (E_RNA) where: Base-Base interactions energy: -911.082 where: short stacking energy: -411.475 Base-Backbone interact. energy: -1.181 local terms energy: -446.770889 where: bonds (distance) C4'-P energy: -76.065 bonds (distance) P-C4' energy: -86.044 flat angles C4'-P-C4' energy: -89.373 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -125.578 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1510.741713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.741713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.341713 (E_RNA) where: Base-Base interactions energy: -867.643 where: short stacking energy: -398.066 Base-Backbone interact. energy: -0.445 local terms energy: -448.253069 where: bonds (distance) C4'-P energy: -89.559 bonds (distance) P-C4' energy: -90.112 flat angles C4'-P-C4' energy: -86.525 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: -120.778 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1439.907293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.907293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.307293 (E_RNA) where: Base-Base interactions energy: -833.166 where: short stacking energy: -394.411 Base-Backbone interact. energy: -0.733 local terms energy: -413.407973 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -99.748 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -122.946 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1397.300121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.300121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.300121 (E_RNA) where: Base-Base interactions energy: -814.309 where: short stacking energy: -366.346 Base-Backbone interact. energy: -0.801 local terms energy: -384.190332 where: bonds (distance) C4'-P energy: -69.731 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -76.697 flat angles P-C4'-P energy: -62.315 tors. eta vs tors. theta energy: -107.254 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1298.631038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.631038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.631038 (E_RNA) where: Base-Base interactions energy: -758.181 where: short stacking energy: -332.929 Base-Backbone interact. energy: 0.578 local terms energy: -379.028389 where: bonds (distance) C4'-P energy: -61.773 bonds (distance) P-C4' energy: -71.166 flat angles C4'-P-C4' energy: -85.159 flat angles P-C4'-P energy: -62.324 tors. eta vs tors. theta energy: -98.606 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1318.348382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.348382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.948382 (E_RNA) where: Base-Base interactions energy: -752.626 where: short stacking energy: -346.805 Base-Backbone interact. energy: -0.790 local terms energy: -370.532355 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -78.758 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -105.305 Dist. restrs. and SS energy: -194.400 (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: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1018.945521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.945521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.145521 (E_RNA) where: Base-Base interactions energy: -537.312 where: short stacking energy: -258.172 Base-Backbone interact. energy: -0.725 local terms energy: -326.107768 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -88.441 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -887.899284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.699284 (E_RNA) where: Base-Base interactions energy: -456.452 where: short stacking energy: -217.448 Base-Backbone interact. energy: -3.152 local terms energy: -295.094858 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -65.839 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1679.149671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.149671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.349671 (E_RNA) where: Base-Base interactions energy: -1029.752 where: short stacking energy: -471.576 Base-Backbone interact. energy: -1.244 local terms energy: -475.353250 where: bonds (distance) C4'-P energy: -78.579 bonds (distance) P-C4' energy: -81.929 flat angles C4'-P-C4' energy: -103.635 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -150.611 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1655.067004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.067004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.067004 (E_RNA) where: Base-Base interactions energy: -990.631 where: short stacking energy: -462.251 Base-Backbone interact. energy: -1.405 local terms energy: -474.031288 where: bonds (distance) C4'-P energy: -86.793 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -98.078 flat angles P-C4'-P energy: -61.025 tors. eta vs tors. theta energy: -146.416 Dist. restrs. and SS energy: -189.000 (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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1600.652226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.652226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.652226 (E_RNA) where: Base-Base interactions energy: -950.739 where: short stacking energy: -434.244 Base-Backbone interact. energy: 0.139 local terms energy: -452.052260 where: bonds (distance) C4'-P energy: -81.997 bonds (distance) P-C4' energy: -83.317 flat angles C4'-P-C4' energy: -90.919 flat angles P-C4'-P energy: -66.226 tors. eta vs tors. theta energy: -129.593 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1513.028117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.028117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.228117 (E_RNA) where: Base-Base interactions energy: -882.677 where: short stacking energy: -403.660 Base-Backbone interact. energy: -0.044 local terms energy: -430.507085 where: bonds (distance) C4'-P energy: -73.813 bonds (distance) P-C4' energy: -81.035 flat angles C4'-P-C4' energy: -90.176 flat angles P-C4'-P energy: -65.746 tors. eta vs tors. theta energy: -119.737 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1422.580763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.580763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.780763 (E_RNA) where: Base-Base interactions energy: -811.431 where: short stacking energy: -382.820 Base-Backbone interact. energy: -1.340 local terms energy: -410.010011 where: bonds (distance) C4'-P energy: -74.130 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -99.585 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -111.254 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1365.004382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.004382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.204382 (E_RNA) where: Base-Base interactions energy: -811.950 where: short stacking energy: -382.895 Base-Backbone interact. energy: -3.106 local terms energy: -386.147800 where: bonds (distance) C4'-P energy: -80.133 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -78.634 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -104.610 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1368.030662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.030662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.030662 (E_RNA) where: Base-Base interactions energy: -798.768 where: short stacking energy: -359.665 Base-Backbone interact. energy: 0.228 local terms energy: -371.491000 where: bonds (distance) C4'-P energy: -72.097 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -108.891 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1307.733510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.733510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.333510 (E_RNA) where: Base-Base interactions energy: -726.522 where: short stacking energy: -325.681 Base-Backbone interact. energy: 0.366 local terms energy: -387.177376 where: bonds (distance) C4'-P energy: -75.047 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -83.021 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: -194.400 (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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1010.883230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.883230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.883230 (E_RNA) where: Base-Base interactions energy: -520.988 where: short stacking energy: -259.886 Base-Backbone interact. energy: -1.400 local terms energy: -335.495024 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -75.387 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -920.833997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.833997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.433997 (E_RNA) where: Base-Base interactions energy: -460.656 where: short stacking energy: -207.377 Base-Backbone interact. energy: -2.382 local terms energy: -299.396441 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -73.201 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1689.911499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.911499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.911499 (E_RNA) where: Base-Base interactions energy: -1030.427 where: short stacking energy: -478.459 Base-Backbone interact. energy: 2.474 local terms energy: -463.958494 where: bonds (distance) C4'-P energy: -77.083 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -102.162 flat angles P-C4'-P energy: -64.147 tors. eta vs tors. theta energy: -147.354 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1647.236894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.236894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.636894 (E_RNA) where: Base-Base interactions energy: -996.913 where: short stacking energy: -459.745 Base-Backbone interact. energy: 0.072 local terms energy: -475.796015 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -100.263 flat angles P-C4'-P energy: -66.735 tors. eta vs tors. theta energy: -145.631 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1594.424062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.424062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.224062 (E_RNA) where: Base-Base interactions energy: -952.007 where: short stacking energy: -431.826 Base-Backbone interact. energy: -1.844 local terms energy: -444.373134 where: bonds (distance) C4'-P energy: -81.510 bonds (distance) P-C4' energy: -84.367 flat angles C4'-P-C4' energy: -84.607 flat angles P-C4'-P energy: -66.599 tors. eta vs tors. theta energy: -127.290 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1515.523011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.523011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.323011 (E_RNA) where: Base-Base interactions energy: -877.588 where: short stacking energy: -403.708 Base-Backbone interact. energy: -1.016 local terms energy: -440.718757 where: bonds (distance) C4'-P energy: -83.514 bonds (distance) P-C4' energy: -77.458 flat angles C4'-P-C4' energy: -93.584 flat angles P-C4'-P energy: -70.849 tors. eta vs tors. theta energy: -115.314 Dist. restrs. and SS energy: -196.200 (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: 454 Temperature: 1.100000 Total energy: -1429.192105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.192105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.992105 (E_RNA) where: Base-Base interactions energy: -816.552 where: short stacking energy: -358.470 Base-Backbone interact. energy: 0.637 local terms energy: -417.077668 where: bonds (distance) C4'-P energy: -81.486 bonds (distance) P-C4' energy: -83.745 flat angles C4'-P-C4' energy: -91.523 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -118.306 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1357.345817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.345817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.745817 (E_RNA) where: Base-Base interactions energy: -811.004 where: short stacking energy: -370.289 Base-Backbone interact. energy: -0.677 local terms energy: -389.064498 where: bonds (distance) C4'-P energy: -66.576 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -116.445 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1363.606254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.606254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.006254 (E_RNA) where: Base-Base interactions energy: -776.276 where: short stacking energy: -349.671 Base-Backbone interact. energy: -0.876 local terms energy: -393.854685 where: bonds (distance) C4'-P energy: -70.800 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -93.411 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1295.636691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.636691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.636691 (E_RNA) where: Base-Base interactions energy: -730.990 where: short stacking energy: -345.972 Base-Backbone interact. energy: 0.250 local terms energy: -375.896413 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -84.374 flat angles P-C4'-P energy: -56.381 tors. eta vs tors. theta energy: -105.831 Dist. restrs. and SS energy: -189.000 (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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -998.075208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.075208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.875208 (E_RNA) where: Base-Base interactions energy: -525.860 where: short stacking energy: -266.540 Base-Backbone interact. energy: -0.518 local terms energy: -311.497841 where: bonds (distance) C4'-P energy: -69.469 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1035.232301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.232301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.632301 (E_RNA) where: Base-Base interactions energy: -564.855 where: short stacking energy: -258.036 Base-Backbone interact. energy: -1.727 local terms energy: -312.050457 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -65.750 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1706.443000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.443000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.443000 (E_RNA) where: Base-Base interactions energy: -1017.826 where: short stacking energy: -472.584 Base-Backbone interact. energy: -1.043 local terms energy: -489.574100 where: bonds (distance) C4'-P energy: -90.968 bonds (distance) P-C4' energy: -87.509 flat angles C4'-P-C4' energy: -101.033 flat angles P-C4'-P energy: -64.200 tors. eta vs tors. theta energy: -145.864 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1659.952285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.952285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.552285 (E_RNA) where: Base-Base interactions energy: -1022.964 where: short stacking energy: -474.380 Base-Backbone interact. energy: -0.828 local terms energy: -459.760032 where: bonds (distance) C4'-P energy: -77.929 bonds (distance) P-C4' energy: -78.434 flat angles C4'-P-C4' energy: -96.567 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -141.010 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1602.881582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.881582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.881582 (E_RNA) where: Base-Base interactions energy: -949.795 where: short stacking energy: -444.787 Base-Backbone interact. energy: -0.552 local terms energy: -454.534737 where: bonds (distance) C4'-P energy: -80.595 bonds (distance) P-C4' energy: -79.881 flat angles C4'-P-C4' energy: -97.581 flat angles P-C4'-P energy: -68.345 tors. eta vs tors. theta energy: -128.132 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1526.957690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.957690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.757690 (E_RNA) where: Base-Base interactions energy: -904.503 where: short stacking energy: -402.148 Base-Backbone interact. energy: -1.449 local terms energy: -424.805801 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -83.321 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -71.050 tors. eta vs tors. theta energy: -116.031 Dist. restrs. and SS energy: -196.200 (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: 455 Temperature: 1.100000 Total energy: -1444.210158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.210158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.410158 (E_RNA) where: Base-Base interactions energy: -830.947 where: short stacking energy: -376.516 Base-Backbone interact. energy: -1.994 local terms energy: -411.468822 where: bonds (distance) C4'-P energy: -81.476 bonds (distance) P-C4' energy: -83.615 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -115.054 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1319.632433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.632433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.232433 (E_RNA) where: Base-Base interactions energy: -785.129 where: short stacking energy: -366.602 Base-Backbone interact. energy: 1.411 local terms energy: -377.514262 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -80.864 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1370.968533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.968533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.568533 (E_RNA) where: Base-Base interactions energy: -808.388 where: short stacking energy: -363.801 Base-Backbone interact. energy: -0.114 local terms energy: -377.066727 where: bonds (distance) C4'-P energy: -69.744 bonds (distance) P-C4' energy: -71.962 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -102.468 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1276.846002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.846002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.046002 (E_RNA) where: Base-Base interactions energy: -748.791 where: short stacking energy: -335.197 Base-Backbone interact. energy: 0.277 local terms energy: -337.532777 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -84.563 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -95.344 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -967.865647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.865647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.465647 (E_RNA) where: Base-Base interactions energy: -516.559 where: short stacking energy: -249.597 Base-Backbone interact. energy: 0.627 local terms energy: -302.533385 where: bonds (distance) C4'-P energy: -69.763 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -986.530892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.530892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.330892 (E_RNA) where: Base-Base interactions energy: -534.668 where: short stacking energy: -236.919 Base-Backbone interact. energy: -0.329 local terms energy: -291.334422 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1669.984018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.984018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.984018 (E_RNA) where: Base-Base interactions energy: -991.917 where: short stacking energy: -462.781 Base-Backbone interact. energy: -2.093 local terms energy: -477.974003 where: bonds (distance) C4'-P energy: -86.951 bonds (distance) P-C4' energy: -82.231 flat angles C4'-P-C4' energy: -96.467 flat angles P-C4'-P energy: -71.213 tors. eta vs tors. theta energy: -141.112 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1658.399242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.399242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.799242 (E_RNA) where: Base-Base interactions energy: -1012.032 where: short stacking energy: -452.023 Base-Backbone interact. energy: -1.198 local terms energy: -479.568497 where: bonds (distance) C4'-P energy: -82.497 bonds (distance) P-C4' energy: -89.961 flat angles C4'-P-C4' energy: -99.043 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -145.851 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1601.751423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.751423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.951423 (E_RNA) where: Base-Base interactions energy: -957.029 where: short stacking energy: -441.039 Base-Backbone interact. energy: -0.949 local terms energy: -443.973448 where: bonds (distance) C4'-P energy: -80.960 bonds (distance) P-C4' energy: -81.494 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -57.152 tors. eta vs tors. theta energy: -129.418 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1543.117317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.117317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.317317 (E_RNA) where: Base-Base interactions energy: -899.100 where: short stacking energy: -432.656 Base-Backbone interact. energy: 1.075 local terms energy: -454.292109 where: bonds (distance) C4'-P energy: -80.124 bonds (distance) P-C4' energy: -89.102 flat angles C4'-P-C4' energy: -84.978 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -132.928 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1443.308100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.308100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.708100 (E_RNA) where: Base-Base interactions energy: -822.061 where: short stacking energy: -387.054 Base-Backbone interact. energy: -0.926 local terms energy: -427.721104 where: bonds (distance) C4'-P energy: -76.690 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -98.987 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -112.203 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1318.332149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.332149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.132149 (E_RNA) where: Base-Base interactions energy: -771.566 where: short stacking energy: -339.298 Base-Backbone interact. energy: -0.356 local terms energy: -386.209995 where: bonds (distance) C4'-P energy: -75.173 bonds (distance) P-C4' energy: -75.452 flat angles C4'-P-C4' energy: -84.357 flat angles P-C4'-P energy: -62.488 tors. eta vs tors. theta energy: -88.741 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1397.528559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.528559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.928559 (E_RNA) where: Base-Base interactions energy: -809.726 where: short stacking energy: -380.121 Base-Backbone interact. energy: 5.106 local terms energy: -400.308003 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -87.069 flat angles C4'-P-C4' energy: -81.685 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -116.966 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1291.486178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.486178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.686178 (E_RNA) where: Base-Base interactions energy: -719.240 where: short stacking energy: -330.633 Base-Backbone interact. energy: -1.753 local terms energy: -370.692865 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -56.806 tors. eta vs tors. theta energy: -105.644 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -992.021711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.021711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.821711 (E_RNA) where: Base-Base interactions energy: -512.809 where: short stacking energy: -221.310 Base-Backbone interact. energy: 4.787 local terms energy: -332.799613 where: bonds (distance) C4'-P energy: -81.130 bonds (distance) P-C4' energy: -77.630 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -930.274873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.274873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.474873 (E_RNA) where: Base-Base interactions energy: -479.944 where: short stacking energy: -213.314 Base-Backbone interact. energy: -2.847 local terms energy: -301.683535 where: bonds (distance) C4'-P energy: -69.777 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: -145.800 (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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1675.251702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.251702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.051702 (E_RNA) where: Base-Base interactions energy: -974.455 where: short stacking energy: -459.464 Base-Backbone interact. energy: -0.026 local terms energy: -504.570698 where: bonds (distance) C4'-P energy: -88.903 bonds (distance) P-C4' energy: -99.715 flat angles C4'-P-C4' energy: -99.076 flat angles P-C4'-P energy: -76.966 tors. eta vs tors. theta energy: -139.910 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1642.658276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.658276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.058276 (E_RNA) where: Base-Base interactions energy: -1008.233 where: short stacking energy: -463.359 Base-Backbone interact. energy: -1.430 local terms energy: -467.394951 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -88.463 flat angles P-C4'-P energy: -80.390 tors. eta vs tors. theta energy: -146.471 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1587.705345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.705345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.305345 (E_RNA) where: Base-Base interactions energy: -942.612 where: short stacking energy: -452.682 Base-Backbone interact. energy: -0.613 local terms energy: -450.079470 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -99.135 flat angles P-C4'-P energy: -57.975 tors. eta vs tors. theta energy: -137.799 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1527.033192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.033192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.633192 (E_RNA) where: Base-Base interactions energy: -897.410 where: short stacking energy: -418.119 Base-Backbone interact. energy: -1.299 local terms energy: -433.924131 where: bonds (distance) C4'-P energy: -83.668 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -83.176 flat angles P-C4'-P energy: -59.517 tors. eta vs tors. theta energy: -127.142 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1411.610219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.610219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.010219 (E_RNA) where: Base-Base interactions energy: -834.427 where: short stacking energy: -386.425 Base-Backbone interact. energy: -0.413 local terms energy: -384.170863 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -87.278 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -107.923 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1363.298060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.298060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.298060 (E_RNA) where: Base-Base interactions energy: -795.315 where: short stacking energy: -344.455 Base-Backbone interact. energy: -0.458 local terms energy: -405.524973 where: bonds (distance) C4'-P energy: -80.755 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -106.655 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1320.218860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.218860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.018860 (E_RNA) where: Base-Base interactions energy: -771.174 where: short stacking energy: -356.263 Base-Backbone interact. energy: -0.176 local terms energy: -352.669654 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -98.262 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1251.978010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.978010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.978010 (E_RNA) where: Base-Base interactions energy: -711.942 where: short stacking energy: -315.528 Base-Backbone interact. energy: -3.018 local terms energy: -348.018704 where: bonds (distance) C4'-P energy: -70.459 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -80.088 Dist. restrs. and SS energy: -189.000 (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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1041.178192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.178192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.778192 (E_RNA) where: Base-Base interactions energy: -559.115 where: short stacking energy: -248.034 Base-Backbone interact. energy: -1.566 local terms energy: -322.097014 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -69.011 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -951.178239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.178239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.778239 (E_RNA) where: Base-Base interactions energy: -490.195 where: short stacking energy: -247.586 Base-Backbone interact. energy: -0.831 local terms energy: -310.752810 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1680.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.191777 (E_RNA) where: Base-Base interactions energy: -1012.226 where: short stacking energy: -472.643 Base-Backbone interact. energy: 0.415 local terms energy: -476.380239 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -84.289 flat angles C4'-P-C4' energy: -97.745 flat angles P-C4'-P energy: -70.081 tors. eta vs tors. theta energy: -145.821 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1664.683975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.683975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.883975 (E_RNA) where: Base-Base interactions energy: -1026.329 where: short stacking energy: -464.118 Base-Backbone interact. energy: 1.066 local terms energy: -466.621094 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -79.738 flat angles C4'-P-C4' energy: -102.453 flat angles P-C4'-P energy: -58.446 tors. eta vs tors. theta energy: -147.019 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1560.244276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.244276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.244276 (E_RNA) where: Base-Base interactions energy: -907.480 where: short stacking energy: -438.789 Base-Backbone interact. energy: -1.143 local terms energy: -453.621361 where: bonds (distance) C4'-P energy: -84.116 bonds (distance) P-C4' energy: -75.632 flat angles C4'-P-C4' energy: -95.329 flat angles P-C4'-P energy: -67.271 tors. eta vs tors. theta energy: -131.273 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1550.016107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.016107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.016107 (E_RNA) where: Base-Base interactions energy: -915.290 where: short stacking energy: -411.949 Base-Backbone interact. energy: -2.173 local terms energy: -434.552672 where: bonds (distance) C4'-P energy: -81.116 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -86.253 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -132.849 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1411.391051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.391051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.191051 (E_RNA) where: Base-Base interactions energy: -788.354 where: short stacking energy: -366.279 Base-Backbone interact. energy: -0.587 local terms energy: -435.249369 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -80.556 flat angles C4'-P-C4' energy: -94.638 flat angles P-C4'-P energy: -66.466 tors. eta vs tors. theta energy: -121.002 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1358.696478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.696478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.496478 (E_RNA) where: Base-Base interactions energy: -828.586 where: short stacking energy: -359.137 Base-Backbone interact. energy: -5.359 local terms energy: -364.551353 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -85.999 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -95.405 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1372.833150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.833150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.033150 (E_RNA) where: Base-Base interactions energy: -806.702 where: short stacking energy: -369.978 Base-Backbone interact. energy: -1.204 local terms energy: -365.126994 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -106.145 Dist. restrs. and SS energy: -199.800 (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: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1270.179071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.179071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.779071 (E_RNA) where: Base-Base interactions energy: -721.208 where: short stacking energy: -313.520 Base-Backbone interact. energy: -2.786 local terms energy: -351.784991 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1030.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.890588 (E_RNA) where: Base-Base interactions energy: -554.836 where: short stacking energy: -255.736 Base-Backbone interact. energy: 0.985 local terms energy: -316.039551 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -74.675 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -962.742519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.742519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.742519 (E_RNA) where: Base-Base interactions energy: -524.247 where: short stacking energy: -239.359 Base-Backbone interact. energy: -1.304 local terms energy: -284.191784 where: bonds (distance) C4'-P energy: -69.313 bonds (distance) P-C4' energy: -65.768 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1693.948565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.948565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.348565 (E_RNA) where: Base-Base interactions energy: -1021.829 where: short stacking energy: -467.144 Base-Backbone interact. energy: -2.088 local terms energy: -468.432234 where: bonds (distance) C4'-P energy: -78.712 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -75.984 tors. eta vs tors. theta energy: -141.538 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1682.352303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.352303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.152303 (E_RNA) where: Base-Base interactions energy: -1029.052 where: short stacking energy: -464.200 Base-Backbone interact. energy: -1.555 local terms energy: -482.544803 where: bonds (distance) C4'-P energy: -77.775 bonds (distance) P-C4' energy: -84.352 flat angles C4'-P-C4' energy: -96.452 flat angles P-C4'-P energy: -73.407 tors. eta vs tors. theta energy: -150.559 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1570.336064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.336064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.536064 (E_RNA) where: Base-Base interactions energy: -920.013 where: short stacking energy: -436.420 Base-Backbone interact. energy: -0.233 local terms energy: -450.289779 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -87.419 flat angles C4'-P-C4' energy: -99.100 flat angles P-C4'-P energy: -59.101 tors. eta vs tors. theta energy: -132.489 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1572.114667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.114667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.914667 (E_RNA) where: Base-Base interactions energy: -927.846 where: short stacking energy: -419.411 Base-Backbone interact. energy: -2.425 local terms energy: -445.643056 where: bonds (distance) C4'-P energy: -84.692 bonds (distance) P-C4' energy: -76.499 flat angles C4'-P-C4' energy: -88.204 flat angles P-C4'-P energy: -72.016 tors. eta vs tors. theta energy: -124.233 Dist. restrs. and SS energy: -196.200 (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: 459 Temperature: 1.100000 Total energy: -1433.087540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.087540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.487540 (E_RNA) where: Base-Base interactions energy: -816.840 where: short stacking energy: -387.954 Base-Backbone interact. energy: 0.036 local terms energy: -423.683709 where: bonds (distance) C4'-P energy: -74.243 bonds (distance) P-C4' energy: -75.521 flat angles C4'-P-C4' energy: -96.253 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1408.591225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.591225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.591225 (E_RNA) where: Base-Base interactions energy: -829.269 where: short stacking energy: -359.220 Base-Backbone interact. energy: 1.824 local terms energy: -383.146788 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -89.434 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -109.500 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1347.804327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.804327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.204327 (E_RNA) where: Base-Base interactions energy: -795.571 where: short stacking energy: -360.784 Base-Backbone interact. energy: 0.345 local terms energy: -395.978566 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -85.813 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -101.279 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1267.700240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.700240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.500240 (E_RNA) where: Base-Base interactions energy: -713.552 where: short stacking energy: -327.549 Base-Backbone interact. energy: 0.447 local terms energy: -358.394354 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -54.756 tors. eta vs tors. theta energy: -100.785 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1018.292546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.292546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.492546 (E_RNA) where: Base-Base interactions energy: -556.580 where: short stacking energy: -259.171 Base-Backbone interact. energy: 2.388 local terms energy: -300.300430 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -922.893483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.893483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.093483 (E_RNA) where: Base-Base interactions energy: -475.715 where: short stacking energy: -233.094 Base-Backbone interact. energy: -0.271 local terms energy: -301.108081 where: bonds (distance) C4'-P energy: -73.014 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -145.800 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1708.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.793385 (E_RNA) where: Base-Base interactions energy: -1014.119 where: short stacking energy: -471.960 Base-Backbone interact. energy: -1.089 local terms energy: -495.585216 where: bonds (distance) C4'-P energy: -89.796 bonds (distance) P-C4' energy: -91.797 flat angles C4'-P-C4' energy: -104.859 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -146.212 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1661.538304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.538304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.538304 (E_RNA) where: Base-Base interactions energy: -998.562 where: short stacking energy: -462.565 Base-Backbone interact. energy: -0.747 local terms energy: -491.228837 where: bonds (distance) C4'-P energy: -94.415 bonds (distance) P-C4' energy: -100.494 flat angles C4'-P-C4' energy: -90.434 flat angles P-C4'-P energy: -68.802 tors. eta vs tors. theta energy: -137.084 Dist. restrs. and SS energy: -171.000 (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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1580.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.810390 (E_RNA) where: Base-Base interactions energy: -936.004 where: short stacking energy: -461.450 Base-Backbone interact. energy: -0.651 local terms energy: -446.155738 where: bonds (distance) C4'-P energy: -79.915 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -94.244 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -138.660 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1533.945759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.945759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.545759 (E_RNA) where: Base-Base interactions energy: -900.415 where: short stacking energy: -416.534 Base-Backbone interact. energy: -0.418 local terms energy: -438.712908 where: bonds (distance) C4'-P energy: -80.306 bonds (distance) P-C4' energy: -80.307 flat angles C4'-P-C4' energy: -94.155 flat angles P-C4'-P energy: -64.955 tors. eta vs tors. theta energy: -118.990 Dist. restrs. and SS energy: -194.400 (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: 460 Temperature: 1.100000 Total energy: -1476.855998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.855998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.855998 (E_RNA) where: Base-Base interactions energy: -861.291 where: short stacking energy: -407.961 Base-Backbone interact. energy: -1.339 local terms energy: -416.226120 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -75.692 flat angles C4'-P-C4' energy: -87.190 flat angles P-C4'-P energy: -63.088 tors. eta vs tors. theta energy: -123.903 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1408.738300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.738300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.338300 (E_RNA) where: Base-Base interactions energy: -815.896 where: short stacking energy: -382.186 Base-Backbone interact. energy: 3.138 local terms energy: -410.580250 where: bonds (distance) C4'-P energy: -61.495 bonds (distance) P-C4' energy: -76.947 flat angles C4'-P-C4' energy: -93.328 flat angles P-C4'-P energy: -66.143 tors. eta vs tors. theta energy: -112.666 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1386.351772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.351772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.351772 (E_RNA) where: Base-Base interactions energy: -827.847 where: short stacking energy: -386.662 Base-Backbone interact. energy: -0.390 local terms energy: -405.114641 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -83.284 flat angles C4'-P-C4' energy: -94.033 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -118.353 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1305.782148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.782148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.982148 (E_RNA) where: Base-Base interactions energy: -754.419 where: short stacking energy: -314.036 Base-Backbone interact. energy: -1.193 local terms energy: -350.370264 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -80.964 flat angles C4'-P-C4' energy: -72.311 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1047.809070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.809070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.609070 (E_RNA) where: Base-Base interactions energy: -557.482 where: short stacking energy: -264.251 Base-Backbone interact. energy: -0.278 local terms energy: -329.848734 where: bonds (distance) C4'-P energy: -72.099 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -84.407 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -898.163173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.163173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.963173 (E_RNA) where: Base-Base interactions energy: -458.251 where: short stacking energy: -221.822 Base-Backbone interact. energy: -0.291 local terms energy: -297.421995 where: bonds (distance) C4'-P energy: -78.292 bonds (distance) P-C4' energy: -75.584 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1699.725955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.725955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.725955 (E_RNA) where: Base-Base interactions energy: -1022.786 where: short stacking energy: -471.842 Base-Backbone interact. energy: -1.950 local terms energy: -476.989682 where: bonds (distance) C4'-P energy: -75.771 bonds (distance) P-C4' energy: -84.210 flat angles C4'-P-C4' energy: -100.114 flat angles P-C4'-P energy: -76.648 tors. eta vs tors. theta energy: -140.247 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1675.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.311897 (E_RNA) where: Base-Base interactions energy: -1021.084 where: short stacking energy: -456.438 Base-Backbone interact. energy: -1.269 local terms energy: -476.958948 where: bonds (distance) C4'-P energy: -85.985 bonds (distance) P-C4' energy: -83.941 flat angles C4'-P-C4' energy: -100.690 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -147.724 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1580.487989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.487989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.487989 (E_RNA) where: Base-Base interactions energy: -918.796 where: short stacking energy: -414.510 Base-Backbone interact. energy: -1.013 local terms energy: -462.678728 where: bonds (distance) C4'-P energy: -87.980 bonds (distance) P-C4' energy: -88.981 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -139.281 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1537.893585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.893585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.893585 (E_RNA) where: Base-Base interactions energy: -907.474 where: short stacking energy: -422.534 Base-Backbone interact. energy: 0.054 local terms energy: -432.473827 where: bonds (distance) C4'-P energy: -92.738 bonds (distance) P-C4' energy: -72.624 flat angles C4'-P-C4' energy: -88.322 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -118.836 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1489.352362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.352362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.552362 (E_RNA) where: Base-Base interactions energy: -854.511 where: short stacking energy: -409.489 Base-Backbone interact. energy: -0.479 local terms energy: -434.562439 where: bonds (distance) C4'-P energy: -84.844 bonds (distance) P-C4' energy: -78.650 flat angles C4'-P-C4' energy: -89.334 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -126.587 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1442.904679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.904679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.304679 (E_RNA) where: Base-Base interactions energy: -823.239 where: short stacking energy: -385.836 Base-Backbone interact. energy: 0.473 local terms energy: -418.538215 where: bonds (distance) C4'-P energy: -72.389 bonds (distance) P-C4' energy: -80.952 flat angles C4'-P-C4' energy: -86.260 flat angles P-C4'-P energy: -53.367 tors. eta vs tors. theta energy: -125.570 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1331.880991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.880991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.680991 (E_RNA) where: Base-Base interactions energy: -810.637 where: short stacking energy: -368.099 Base-Backbone interact. energy: 2.477 local terms energy: -363.521601 where: bonds (distance) C4'-P energy: -77.844 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -107.660 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1299.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.329825 (E_RNA) where: Base-Base interactions energy: -756.227 where: short stacking energy: -346.187 Base-Backbone interact. energy: 1.421 local terms energy: -353.524034 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -86.839 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -89.445 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1020.620550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.620550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.020550 (E_RNA) where: Base-Base interactions energy: -550.897 where: short stacking energy: -251.337 Base-Backbone interact. energy: -1.405 local terms energy: -311.718301 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -74.065 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -949.502264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.502264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.702264 (E_RNA) where: Base-Base interactions energy: -486.144 where: short stacking energy: -215.961 Base-Backbone interact. energy: 0.366 local terms energy: -308.925148 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1697.239602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.239602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.239602 (E_RNA) where: Base-Base interactions energy: -1011.887 where: short stacking energy: -472.362 Base-Backbone interact. energy: -1.540 local terms energy: -485.812549 where: bonds (distance) C4'-P energy: -83.865 bonds (distance) P-C4' energy: -94.194 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -66.918 tors. eta vs tors. theta energy: -145.942 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1653.149587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.149587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.149587 (E_RNA) where: Base-Base interactions energy: -994.799 where: short stacking energy: -457.105 Base-Backbone interact. energy: -1.578 local terms energy: -485.773303 where: bonds (distance) C4'-P energy: -94.513 bonds (distance) P-C4' energy: -89.903 flat angles C4'-P-C4' energy: -96.477 flat angles P-C4'-P energy: -64.614 tors. eta vs tors. theta energy: -140.266 Dist. restrs. and SS energy: -171.000 (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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1585.809625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.009625 (E_RNA) where: Base-Base interactions energy: -921.638 where: short stacking energy: -441.111 Base-Backbone interact. energy: -1.938 local terms energy: -462.433190 where: bonds (distance) C4'-P energy: -81.917 bonds (distance) P-C4' energy: -78.601 flat angles C4'-P-C4' energy: -104.522 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -136.212 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1557.291874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.291874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.891874 (E_RNA) where: Base-Base interactions energy: -912.282 where: short stacking energy: -442.620 Base-Backbone interact. energy: -0.641 local terms energy: -449.969193 where: bonds (distance) C4'-P energy: -78.264 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -96.432 flat angles P-C4'-P energy: -67.755 tors. eta vs tors. theta energy: -135.765 Dist. restrs. and SS energy: -194.400 (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: 462 Temperature: 1.100000 Total energy: -1482.973341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.973341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.973341 (E_RNA) where: Base-Base interactions energy: -840.862 where: short stacking energy: -387.250 Base-Backbone interact. energy: -0.691 local terms energy: -443.420948 where: bonds (distance) C4'-P energy: -91.729 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -90.403 flat angles P-C4'-P energy: -60.077 tors. eta vs tors. theta energy: -121.436 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1441.421030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.421030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.821030 (E_RNA) where: Base-Base interactions energy: -839.513 where: short stacking energy: -392.701 Base-Backbone interact. energy: -1.507 local terms energy: -407.800805 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -92.453 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -119.350 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1352.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.545862 (E_RNA) where: Base-Base interactions energy: -818.624 where: short stacking energy: -363.311 Base-Backbone interact. energy: 0.850 local terms energy: -372.771910 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -82.448 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -103.671 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1289.075571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.075571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.275571 (E_RNA) where: Base-Base interactions energy: -726.077 where: short stacking energy: -329.792 Base-Backbone interact. energy: -0.992 local terms energy: -371.206502 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -92.789 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -96.529 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1019.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.829164 (E_RNA) where: Base-Base interactions energy: -536.656 where: short stacking energy: -261.752 Base-Backbone interact. energy: -1.012 local terms energy: -325.160445 where: bonds (distance) C4'-P energy: -76.380 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -53.705 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -935.394169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.394169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.994169 (E_RNA) where: Base-Base interactions energy: -496.038 where: short stacking energy: -240.148 Base-Backbone interact. energy: 3.828 local terms energy: -284.784559 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1704.632928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.632928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.632928 (E_RNA) where: Base-Base interactions energy: -1025.788 where: short stacking energy: -478.614 Base-Backbone interact. energy: -1.251 local terms energy: -479.594106 where: bonds (distance) C4'-P energy: -90.956 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -97.487 flat angles P-C4'-P energy: -67.847 tors. eta vs tors. theta energy: -147.113 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1645.732434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.732434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.332434 (E_RNA) where: Base-Base interactions energy: -995.824 where: short stacking energy: -461.683 Base-Backbone interact. energy: -0.156 local terms energy: -482.353051 where: bonds (distance) C4'-P energy: -89.090 bonds (distance) P-C4' energy: -82.217 flat angles C4'-P-C4' energy: -98.221 flat angles P-C4'-P energy: -69.458 tors. eta vs tors. theta energy: -143.367 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1614.129835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.129835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.529835 (E_RNA) where: Base-Base interactions energy: -949.621 where: short stacking energy: -430.763 Base-Backbone interact. energy: -3.068 local terms energy: -468.840164 where: bonds (distance) C4'-P energy: -83.772 bonds (distance) P-C4' energy: -92.452 flat angles C4'-P-C4' energy: -91.668 flat angles P-C4'-P energy: -70.259 tors. eta vs tors. theta energy: -130.690 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1554.240243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.240243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.440243 (E_RNA) where: Base-Base interactions energy: -925.824 where: short stacking energy: -408.792 Base-Backbone interact. energy: -2.205 local terms energy: -435.410777 where: bonds (distance) C4'-P energy: -79.432 bonds (distance) P-C4' energy: -73.338 flat angles C4'-P-C4' energy: -90.258 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -128.765 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1498.497781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.497781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.297781 (E_RNA) where: Base-Base interactions energy: -867.601 where: short stacking energy: -397.115 Base-Backbone interact. energy: -0.522 local terms energy: -434.174395 where: bonds (distance) C4'-P energy: -81.171 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -93.265 flat angles P-C4'-P energy: -67.702 tors. eta vs tors. theta energy: -118.262 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1453.225298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.225298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.025298 (E_RNA) where: Base-Base interactions energy: -868.230 where: short stacking energy: -401.366 Base-Backbone interact. energy: 2.023 local terms energy: -399.818506 where: bonds (distance) C4'-P energy: -73.346 bonds (distance) P-C4' energy: -77.503 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -114.482 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1315.206480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.206480 (E_RNA) where: Base-Base interactions energy: -764.680 where: short stacking energy: -335.864 Base-Backbone interact. energy: 1.769 local terms energy: -390.295337 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -90.280 flat angles C4'-P-C4' energy: -88.710 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -95.427 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1265.563464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.563464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.563464 (E_RNA) where: Base-Base interactions energy: -723.935 where: short stacking energy: -322.898 Base-Backbone interact. energy: -2.357 local terms energy: -341.271888 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -69.397 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -95.084 Dist. restrs. and SS energy: -198.000 (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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1027.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.431480 (E_RNA) where: Base-Base interactions energy: -557.661 where: short stacking energy: -277.316 Base-Backbone interact. energy: 1.380 local terms energy: -316.151364 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -921.084294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.084294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.484294 (E_RNA) where: Base-Base interactions energy: -475.177 where: short stacking energy: -195.331 Base-Backbone interact. energy: -1.052 local terms energy: -288.255737 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -72.988 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1700.921131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.921131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.921131 (E_RNA) where: Base-Base interactions energy: -1026.239 where: short stacking energy: -473.395 Base-Backbone interact. energy: -0.808 local terms energy: -475.873735 where: bonds (distance) C4'-P energy: -83.519 bonds (distance) P-C4' energy: -87.580 flat angles C4'-P-C4' energy: -90.805 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -150.337 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1637.935178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.935178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.135178 (E_RNA) where: Base-Base interactions energy: -983.708 where: short stacking energy: -447.564 Base-Backbone interact. energy: -1.017 local terms energy: -480.409984 where: bonds (distance) C4'-P energy: -80.946 bonds (distance) P-C4' energy: -88.946 flat angles C4'-P-C4' energy: -101.004 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -138.169 Dist. restrs. and SS energy: -172.800 (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: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1603.204413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.204413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.604413 (E_RNA) where: Base-Base interactions energy: -948.432 where: short stacking energy: -446.455 Base-Backbone interact. energy: -0.011 local terms energy: -453.161626 where: bonds (distance) C4'-P energy: -88.922 bonds (distance) P-C4' energy: -79.249 flat angles C4'-P-C4' energy: -85.887 flat angles P-C4'-P energy: -68.891 tors. eta vs tors. theta energy: -130.212 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1556.250543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.250543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.650543 (E_RNA) where: Base-Base interactions energy: -896.666 where: short stacking energy: -416.578 Base-Backbone interact. energy: 0.310 local terms energy: -458.294550 where: bonds (distance) C4'-P energy: -91.216 bonds (distance) P-C4' energy: -81.132 flat angles C4'-P-C4' energy: -90.113 flat angles P-C4'-P energy: -67.340 tors. eta vs tors. theta energy: -128.493 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1492.392036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.392036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.392036 (E_RNA) where: Base-Base interactions energy: -870.079 where: short stacking energy: -408.714 Base-Backbone interact. energy: -0.899 local terms energy: -423.414049 where: bonds (distance) C4'-P energy: -79.098 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -81.449 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -136.014 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1422.297408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.297408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.497408 (E_RNA) where: Base-Base interactions energy: -843.486 where: short stacking energy: -384.384 Base-Backbone interact. energy: -1.354 local terms energy: -377.657387 where: bonds (distance) C4'-P energy: -73.211 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -112.524 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1356.805531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.805531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.205531 (E_RNA) where: Base-Base interactions energy: -811.615 where: short stacking energy: -360.562 Base-Backbone interact. energy: -1.684 local terms energy: -377.905635 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -85.655 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -102.922 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1286.921444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.921444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.721444 (E_RNA) where: Base-Base interactions energy: -734.851 where: short stacking energy: -321.925 Base-Backbone interact. energy: -0.851 local terms energy: -355.018683 where: bonds (distance) C4'-P energy: -73.263 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -74.516 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -95.603 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -993.511048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.511048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.511048 (E_RNA) where: Base-Base interactions energy: -536.720 where: short stacking energy: -241.658 Base-Backbone interact. energy: 0.237 local terms energy: -304.028179 where: bonds (distance) C4'-P energy: -59.776 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -915.314955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.314955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.914955 (E_RNA) where: Base-Base interactions energy: -464.321 where: short stacking energy: -220.982 Base-Backbone interact. energy: -1.197 local terms energy: -300.397782 where: bonds (distance) C4'-P energy: -80.594 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -70.659 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1700.865771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.865771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.465771 (E_RNA) where: Base-Base interactions energy: -1011.554 where: short stacking energy: -471.569 Base-Backbone interact. energy: -1.406 local terms energy: -493.505613 where: bonds (distance) C4'-P energy: -82.472 bonds (distance) P-C4' energy: -89.395 flat angles C4'-P-C4' energy: -99.000 flat angles P-C4'-P energy: -73.357 tors. eta vs tors. theta energy: -149.281 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1658.469835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.469835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.869835 (E_RNA) where: Base-Base interactions energy: -1000.856 where: short stacking energy: -460.533 Base-Backbone interact. energy: -1.468 local terms energy: -481.546046 where: bonds (distance) C4'-P energy: -91.861 bonds (distance) P-C4' energy: -90.426 flat angles C4'-P-C4' energy: -93.248 flat angles P-C4'-P energy: -61.771 tors. eta vs tors. theta energy: -144.239 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1584.812269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.612269 (E_RNA) where: Base-Base interactions energy: -941.753 where: short stacking energy: -450.110 Base-Backbone interact. energy: 1.722 local terms energy: -448.581495 where: bonds (distance) C4'-P energy: -75.132 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -95.772 flat angles P-C4'-P energy: -64.036 tors. eta vs tors. theta energy: -135.015 Dist. restrs. and SS energy: -196.200 (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: 465 Temperature: 1.050000 Total energy: -1509.527214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.527214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.127214 (E_RNA) where: Base-Base interactions energy: -861.042 where: short stacking energy: -405.719 Base-Backbone interact. energy: -2.872 local terms energy: -451.213206 where: bonds (distance) C4'-P energy: -83.916 bonds (distance) P-C4' energy: -84.521 flat angles C4'-P-C4' energy: -89.428 flat angles P-C4'-P energy: -66.380 tors. eta vs tors. theta energy: -126.969 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1494.384318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.384318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.584318 (E_RNA) where: Base-Base interactions energy: -877.735 where: short stacking energy: -397.539 Base-Backbone interact. energy: -0.498 local terms energy: -416.351572 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -77.769 flat angles C4'-P-C4' energy: -93.777 flat angles P-C4'-P energy: -54.977 tors. eta vs tors. theta energy: -121.964 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1426.471287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.471287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.071287 (E_RNA) where: Base-Base interactions energy: -832.231 where: short stacking energy: -376.680 Base-Backbone interact. energy: -1.944 local terms energy: -397.896651 where: bonds (distance) C4'-P energy: -68.949 bonds (distance) P-C4' energy: -76.507 flat angles C4'-P-C4' energy: -81.866 flat angles P-C4'-P energy: -59.228 tors. eta vs tors. theta energy: -111.347 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1330.020748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.020748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.620748 (E_RNA) where: Base-Base interactions energy: -773.102 where: short stacking energy: -333.272 Base-Backbone interact. energy: 0.070 local terms energy: -398.589119 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -89.021 flat angles P-C4'-P energy: -62.281 tors. eta vs tors. theta energy: -102.340 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1263.367284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.367284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.767284 (E_RNA) where: Base-Base interactions energy: -709.430 where: short stacking energy: -329.416 Base-Backbone interact. energy: 1.560 local terms energy: -362.896764 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -62.398 tors. eta vs tors. theta energy: -98.030 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1003.833791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.833791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.633791 (E_RNA) where: Base-Base interactions energy: -542.927 where: short stacking energy: -248.397 Base-Backbone interact. energy: 1.164 local terms energy: -301.871165 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -68.166 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -923.681136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.681136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.081136 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -232.636 Base-Backbone interact. energy: -0.878 local terms energy: -302.419013 where: bonds (distance) C4'-P energy: -70.846 bonds (distance) P-C4' energy: -71.362 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1678.147353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.147353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.547353 (E_RNA) where: Base-Base interactions energy: -983.783 where: short stacking energy: -463.401 Base-Backbone interact. energy: -1.795 local terms energy: -490.969105 where: bonds (distance) C4'-P energy: -85.042 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -95.369 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -153.137 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1677.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.947424 (E_RNA) where: Base-Base interactions energy: -1009.526 where: short stacking energy: -475.478 Base-Backbone interact. energy: 0.181 local terms energy: -489.602298 where: bonds (distance) C4'-P energy: -81.991 bonds (distance) P-C4' energy: -85.502 flat angles C4'-P-C4' energy: -103.949 flat angles P-C4'-P energy: -67.746 tors. eta vs tors. theta energy: -150.414 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1539.659390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.659390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.059390 (E_RNA) where: Base-Base interactions energy: -917.394 where: short stacking energy: -435.990 Base-Backbone interact. energy: 0.191 local terms energy: -420.856358 where: bonds (distance) C4'-P energy: -81.111 bonds (distance) P-C4' energy: -76.276 flat angles C4'-P-C4' energy: -81.244 flat angles P-C4'-P energy: -56.925 tors. eta vs tors. theta energy: -125.300 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1562.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.019777 (E_RNA) where: Base-Base interactions energy: -913.059 where: short stacking energy: -424.289 Base-Backbone interact. energy: 1.142 local terms energy: -449.102783 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -70.327 flat angles C4'-P-C4' energy: -99.013 flat angles P-C4'-P energy: -74.039 tors. eta vs tors. theta energy: -133.393 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1483.047106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.047106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.247106 (E_RNA) where: Base-Base interactions energy: -873.414 where: short stacking energy: -408.816 Base-Backbone interact. energy: -1.158 local terms energy: -417.675132 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -97.677 flat angles P-C4'-P energy: -66.245 tors. eta vs tors. theta energy: -122.896 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1445.119865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.119865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.519865 (E_RNA) where: Base-Base interactions energy: -840.566 where: short stacking energy: -393.176 Base-Backbone interact. energy: 1.697 local terms energy: -413.650643 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -91.682 flat angles P-C4'-P energy: -60.566 tors. eta vs tors. theta energy: -116.398 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1347.791384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.791384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.191384 (E_RNA) where: Base-Base interactions energy: -811.569 where: short stacking energy: -347.967 Base-Backbone interact. energy: 0.067 local terms energy: -370.689562 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -80.624 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1245.081801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.081801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.881801 (E_RNA) where: Base-Base interactions energy: -712.730 where: short stacking energy: -301.795 Base-Backbone interact. energy: -3.261 local terms energy: -332.890925 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -77.091 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -82.950 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1023.005422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.005422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.605422 (E_RNA) where: Base-Base interactions energy: -556.406 where: short stacking energy: -256.646 Base-Backbone interact. energy: 3.176 local terms energy: -311.375655 where: bonds (distance) C4'-P energy: -63.170 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -916.323000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.323000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.323000 (E_RNA) where: Base-Base interactions energy: -482.199 where: short stacking energy: -229.030 Base-Backbone interact. energy: -0.419 local terms energy: -280.704746 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1675.544950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.544950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.944950 (E_RNA) where: Base-Base interactions energy: -987.523 where: short stacking energy: -456.367 Base-Backbone interact. energy: -1.432 local terms energy: -484.990309 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -87.398 flat angles C4'-P-C4' energy: -97.696 flat angles P-C4'-P energy: -68.208 tors. eta vs tors. theta energy: -145.802 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1698.905581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.905581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.505581 (E_RNA) where: Base-Base interactions energy: -1034.280 where: short stacking energy: -466.708 Base-Backbone interact. energy: -0.796 local terms energy: -487.429314 where: bonds (distance) C4'-P energy: -72.991 bonds (distance) P-C4' energy: -91.669 flat angles C4'-P-C4' energy: -104.822 flat angles P-C4'-P energy: -69.734 tors. eta vs tors. theta energy: -148.213 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1554.334025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.334025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.134025 (E_RNA) where: Base-Base interactions energy: -929.013 where: short stacking energy: -414.866 Base-Backbone interact. energy: -1.398 local terms energy: -427.723156 where: bonds (distance) C4'-P energy: -74.822 bonds (distance) P-C4' energy: -80.459 flat angles C4'-P-C4' energy: -91.273 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -122.718 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1557.564374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.764374 (E_RNA) where: Base-Base interactions energy: -930.277 where: short stacking energy: -425.638 Base-Backbone interact. energy: -1.281 local terms energy: -426.206413 where: bonds (distance) C4'-P energy: -70.375 bonds (distance) P-C4' energy: -81.764 flat angles C4'-P-C4' energy: -90.073 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -125.816 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1506.281810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.281810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.081810 (E_RNA) where: Base-Base interactions energy: -866.767 where: short stacking energy: -417.511 Base-Backbone interact. energy: -1.120 local terms energy: -442.195077 where: bonds (distance) C4'-P energy: -75.271 bonds (distance) P-C4' energy: -84.841 flat angles C4'-P-C4' energy: -88.339 flat angles P-C4'-P energy: -67.642 tors. eta vs tors. theta energy: -126.102 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1480.257987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.257987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.857987 (E_RNA) where: Base-Base interactions energy: -870.925 where: short stacking energy: -410.012 Base-Backbone interact. energy: -0.551 local terms energy: -423.381343 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -79.919 flat angles C4'-P-C4' energy: -91.384 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -123.115 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1331.537074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.537074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.137074 (E_RNA) where: Base-Base interactions energy: -792.290 where: short stacking energy: -350.297 Base-Backbone interact. energy: 0.129 local terms energy: -380.975625 where: bonds (distance) C4'-P energy: -64.069 bonds (distance) P-C4' energy: -86.912 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -95.655 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1238.549698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.549698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.549698 (E_RNA) where: Base-Base interactions energy: -708.990 where: short stacking energy: -311.328 Base-Backbone interact. energy: -1.645 local terms energy: -338.914972 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -83.873 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -70.982 Dist. restrs. and SS energy: -189.000 (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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1010.426088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.426088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.026088 (E_RNA) where: Base-Base interactions energy: -512.582 where: short stacking energy: -228.557 Base-Backbone interact. energy: 0.927 local terms energy: -340.371616 where: bonds (distance) C4'-P energy: -80.270 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -86.144 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -934.505186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.505186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.105186 (E_RNA) where: Base-Base interactions energy: -484.504 where: short stacking energy: -220.642 Base-Backbone interact. energy: 1.061 local terms energy: -292.662465 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1684.129635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.129635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.529635 (E_RNA) where: Base-Base interactions energy: -992.338 where: short stacking energy: -466.972 Base-Backbone interact. energy: -0.223 local terms energy: -489.969117 where: bonds (distance) C4'-P energy: -89.193 bonds (distance) P-C4' energy: -82.222 flat angles C4'-P-C4' energy: -96.237 flat angles P-C4'-P energy: -73.882 tors. eta vs tors. theta energy: -148.435 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1638.821817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.821817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.221817 (E_RNA) where: Base-Base interactions energy: -980.726 where: short stacking energy: -442.287 Base-Backbone interact. energy: -2.762 local terms energy: -480.733001 where: bonds (distance) C4'-P energy: -81.333 bonds (distance) P-C4' energy: -91.431 flat angles C4'-P-C4' energy: -102.111 flat angles P-C4'-P energy: -69.392 tors. eta vs tors. theta energy: -136.466 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1573.491297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.491297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.491297 (E_RNA) where: Base-Base interactions energy: -927.160 where: short stacking energy: -431.390 Base-Backbone interact. energy: -0.613 local terms energy: -447.718235 where: bonds (distance) C4'-P energy: -80.109 bonds (distance) P-C4' energy: -83.966 flat angles C4'-P-C4' energy: -96.828 flat angles P-C4'-P energy: -60.534 tors. eta vs tors. theta energy: -126.281 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1526.842157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.842157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.642157 (E_RNA) where: Base-Base interactions energy: -904.413 where: short stacking energy: -412.497 Base-Backbone interact. energy: -2.925 local terms energy: -423.304501 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -85.530 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -128.092 Dist. restrs. and SS energy: -196.200 (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: 468 Temperature: 1.100000 Total energy: -1532.292437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.292437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.292437 (E_RNA) where: Base-Base interactions energy: -904.066 where: short stacking energy: -426.289 Base-Backbone interact. energy: -0.887 local terms energy: -429.338789 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -92.743 flat angles C4'-P-C4' energy: -91.651 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -129.040 Dist. restrs. and SS energy: -198.000 (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: 468 Temperature: 1.150000 Total energy: -1439.398400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.398400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.398400 (E_RNA) where: Base-Base interactions energy: -859.609 where: short stacking energy: -390.830 Base-Backbone interact. energy: -0.564 local terms energy: -381.225606 where: bonds (distance) C4'-P energy: -74.105 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -75.431 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -115.622 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1346.728303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.728303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.528303 (E_RNA) where: Base-Base interactions energy: -811.886 where: short stacking energy: -364.229 Base-Backbone interact. energy: 3.240 local terms energy: -377.881849 where: bonds (distance) C4'-P energy: -72.773 bonds (distance) P-C4' energy: -73.685 flat angles C4'-P-C4' energy: -89.367 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -90.712 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1292.107275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.107275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.707275 (E_RNA) where: Base-Base interactions energy: -715.561 where: short stacking energy: -328.829 Base-Backbone interact. energy: -0.936 local terms energy: -381.210863 where: bonds (distance) C4'-P energy: -80.521 bonds (distance) P-C4' energy: -83.343 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -88.319 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1019.995411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.995411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.995411 (E_RNA) where: Base-Base interactions energy: -537.021 where: short stacking energy: -264.337 Base-Backbone interact. energy: 2.164 local terms energy: -332.138163 where: bonds (distance) C4'-P energy: -74.184 bonds (distance) P-C4' energy: -75.547 flat angles C4'-P-C4' energy: -73.889 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -980.800445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.800445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.400445 (E_RNA) where: Base-Base interactions energy: -521.376 where: short stacking energy: -249.497 Base-Backbone interact. energy: 3.290 local terms energy: -304.314178 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -71.288 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1703.918355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.918355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.918355 (E_RNA) where: Base-Base interactions energy: -1016.514 where: short stacking energy: -466.767 Base-Backbone interact. energy: -0.207 local terms energy: -489.196763 where: bonds (distance) C4'-P energy: -84.166 bonds (distance) P-C4' energy: -89.591 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -68.522 tors. eta vs tors. theta energy: -149.010 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1673.141039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.141039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.741039 (E_RNA) where: Base-Base interactions energy: -1024.906 where: short stacking energy: -462.353 Base-Backbone interact. energy: -0.115 local terms energy: -471.719953 where: bonds (distance) C4'-P energy: -80.753 bonds (distance) P-C4' energy: -84.070 flat angles C4'-P-C4' energy: -97.711 flat angles P-C4'-P energy: -64.928 tors. eta vs tors. theta energy: -144.259 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1597.246971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.246971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.446971 (E_RNA) where: Base-Base interactions energy: -930.847 where: short stacking energy: -423.356 Base-Backbone interact. energy: -0.438 local terms energy: -466.162317 where: bonds (distance) C4'-P energy: -81.556 bonds (distance) P-C4' energy: -84.527 flat angles C4'-P-C4' energy: -100.280 flat angles P-C4'-P energy: -65.997 tors. eta vs tors. theta energy: -133.802 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1545.786949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.786949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.786949 (E_RNA) where: Base-Base interactions energy: -927.002 where: short stacking energy: -423.786 Base-Backbone interact. energy: 0.498 local terms energy: -421.282315 where: bonds (distance) C4'-P energy: -74.519 bonds (distance) P-C4' energy: -84.910 flat angles C4'-P-C4' energy: -78.528 flat angles P-C4'-P energy: -53.301 tors. eta vs tors. theta energy: -130.024 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1528.536194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.536194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.136194 (E_RNA) where: Base-Base interactions energy: -875.853 where: short stacking energy: -390.328 Base-Backbone interact. energy: -0.559 local terms energy: -457.724128 where: bonds (distance) C4'-P energy: -78.253 bonds (distance) P-C4' energy: -87.769 flat angles C4'-P-C4' energy: -100.963 flat angles P-C4'-P energy: -70.032 tors. eta vs tors. theta energy: -120.708 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1444.132771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.132771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.132771 (E_RNA) where: Base-Base interactions energy: -858.623 where: short stacking energy: -370.745 Base-Backbone interact. energy: 1.829 local terms energy: -398.338445 where: bonds (distance) C4'-P energy: -77.538 bonds (distance) P-C4' energy: -79.411 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -59.947 tors. eta vs tors. theta energy: -112.565 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1342.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.300750 (E_RNA) where: Base-Base interactions energy: -806.150 where: short stacking energy: -355.706 Base-Backbone interact. energy: -0.491 local terms energy: -377.659939 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -75.102 flat angles C4'-P-C4' energy: -84.033 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -106.242 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1304.637185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.637185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.837185 (E_RNA) where: Base-Base interactions energy: -764.370 where: short stacking energy: -361.105 Base-Backbone interact. energy: -1.492 local terms energy: -347.975835 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -72.825 flat angles C4'-P-C4' energy: -75.447 flat angles P-C4'-P energy: -52.888 tors. eta vs tors. theta energy: -103.015 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1017.696328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.696328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.496328 (E_RNA) where: Base-Base interactions energy: -528.095 where: short stacking energy: -251.680 Base-Backbone interact. energy: -1.796 local terms energy: -327.605366 where: bonds (distance) C4'-P energy: -74.572 bonds (distance) P-C4' energy: -77.902 flat angles C4'-P-C4' energy: -82.419 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -989.896169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.896169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.496169 (E_RNA) where: Base-Base interactions energy: -548.413 where: short stacking energy: -256.448 Base-Backbone interact. energy: 5.806 local terms energy: -288.889751 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1698.809346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.809346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.609346 (E_RNA) where: Base-Base interactions energy: -1016.697 where: short stacking energy: -466.037 Base-Backbone interact. energy: -1.587 local terms energy: -484.325437 where: bonds (distance) C4'-P energy: -85.326 bonds (distance) P-C4' energy: -84.286 flat angles C4'-P-C4' energy: -99.245 flat angles P-C4'-P energy: -62.408 tors. eta vs tors. theta energy: -153.061 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1673.305840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.305840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.905840 (E_RNA) where: Base-Base interactions energy: -1031.599 where: short stacking energy: -469.106 Base-Backbone interact. energy: -1.008 local terms energy: -473.298329 where: bonds (distance) C4'-P energy: -82.162 bonds (distance) P-C4' energy: -82.591 flat angles C4'-P-C4' energy: -102.018 flat angles P-C4'-P energy: -64.343 tors. eta vs tors. theta energy: -142.184 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1586.838383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.838383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.238383 (E_RNA) where: Base-Base interactions energy: -921.915 where: short stacking energy: -434.046 Base-Backbone interact. energy: 0.623 local terms energy: -463.946408 where: bonds (distance) C4'-P energy: -69.316 bonds (distance) P-C4' energy: -87.553 flat angles C4'-P-C4' energy: -100.984 flat angles P-C4'-P energy: -71.502 tors. eta vs tors. theta energy: -134.591 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1547.871331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.871331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.071331 (E_RNA) where: Base-Base interactions energy: -894.978 where: short stacking energy: -398.336 Base-Backbone interact. energy: -1.351 local terms energy: -451.742859 where: bonds (distance) C4'-P energy: -89.615 bonds (distance) P-C4' energy: -75.771 flat angles C4'-P-C4' energy: -98.585 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -128.356 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1479.914763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.914763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.314763 (E_RNA) where: Base-Base interactions energy: -888.855 where: short stacking energy: -419.745 Base-Backbone interact. energy: -2.026 local terms energy: -396.434013 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -82.110 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -115.323 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1422.191083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.191083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.991083 (E_RNA) where: Base-Base interactions energy: -843.331 where: short stacking energy: -376.321 Base-Backbone interact. energy: -0.608 local terms energy: -382.052336 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -78.341 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1352.458424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.458424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.458424 (E_RNA) where: Base-Base interactions energy: -794.845 where: short stacking energy: -355.408 Base-Backbone interact. energy: -1.659 local terms energy: -393.954942 where: bonds (distance) C4'-P energy: -76.525 bonds (distance) P-C4' energy: -93.284 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -105.681 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1315.845684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.845684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.645684 (E_RNA) where: Base-Base interactions energy: -759.031 where: short stacking energy: -353.327 Base-Backbone interact. energy: -0.770 local terms energy: -359.845596 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1010.905010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.905010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.105010 (E_RNA) where: Base-Base interactions energy: -529.175 where: short stacking energy: -249.150 Base-Backbone interact. energy: -1.303 local terms energy: -325.626903 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -76.905 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -924.971716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.971716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.371716 (E_RNA) where: Base-Base interactions energy: -496.994 where: short stacking energy: -238.063 Base-Backbone interact. energy: 1.068 local terms energy: -272.445968 where: bonds (distance) C4'-P energy: -60.404 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1709.420989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.420989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.020989 (E_RNA) where: Base-Base interactions energy: -1033.176 where: short stacking energy: -495.855 Base-Backbone interact. energy: -0.213 local terms energy: -481.632143 where: bonds (distance) C4'-P energy: -86.324 bonds (distance) P-C4' energy: -81.880 flat angles C4'-P-C4' energy: -97.933 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -153.094 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1669.749442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.749442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.149442 (E_RNA) where: Base-Base interactions energy: -996.125 where: short stacking energy: -449.715 Base-Backbone interact. energy: 0.310 local terms energy: -499.334533 where: bonds (distance) C4'-P energy: -91.181 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -101.249 flat angles P-C4'-P energy: -72.756 tors. eta vs tors. theta energy: -147.367 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1625.174770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.174770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.174770 (E_RNA) where: Base-Base interactions energy: -961.980 where: short stacking energy: -442.219 Base-Backbone interact. energy: -0.984 local terms energy: -464.210080 where: bonds (distance) C4'-P energy: -79.527 bonds (distance) P-C4' energy: -82.008 flat angles C4'-P-C4' energy: -102.719 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -131.926 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1563.255203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.255203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.055203 (E_RNA) where: Base-Base interactions energy: -925.613 where: short stacking energy: -418.556 Base-Backbone interact. energy: -0.965 local terms energy: -440.476922 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -82.139 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -60.209 tors. eta vs tors. theta energy: -129.393 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1449.109598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.109598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.709598 (E_RNA) where: Base-Base interactions energy: -829.244 where: short stacking energy: -377.772 Base-Backbone interact. energy: -0.590 local terms energy: -424.874979 where: bonds (distance) C4'-P energy: -87.238 bonds (distance) P-C4' energy: -72.770 flat angles C4'-P-C4' energy: -88.352 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -109.119 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1370.965846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.965846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.165846 (E_RNA) where: Base-Base interactions energy: -807.425 where: short stacking energy: -349.298 Base-Backbone interact. energy: -1.765 local terms energy: -397.976121 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -88.513 flat angles C4'-P-C4' energy: -86.505 flat angles P-C4'-P energy: -60.294 tors. eta vs tors. theta energy: -97.639 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1369.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.036801 (E_RNA) where: Base-Base interactions energy: -789.420 where: short stacking energy: -356.412 Base-Backbone interact. energy: -0.166 local terms energy: -389.450482 where: bonds (distance) C4'-P energy: -75.333 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -86.310 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -105.316 Dist. restrs. and SS energy: -190.800 (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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1289.437765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.437765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.237765 (E_RNA) where: Base-Base interactions energy: -757.967 where: short stacking energy: -337.344 Base-Backbone interact. energy: 3.984 local terms energy: -339.255307 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -82.077 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -94.036 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -946.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.999632 (E_RNA) where: Base-Base interactions energy: -499.702 where: short stacking energy: -231.473 Base-Backbone interact. energy: -2.753 local terms energy: -289.544708 where: bonds (distance) C4'-P energy: -69.896 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -970.571164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.571164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.571164 (E_RNA) where: Base-Base interactions energy: -510.105 where: short stacking energy: -242.069 Base-Backbone interact. energy: 0.258 local terms energy: -307.724020 where: bonds (distance) C4'-P energy: -69.399 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1685.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.627538 (E_RNA) where: Base-Base interactions energy: -1022.213 where: short stacking energy: -457.716 Base-Backbone interact. energy: -1.299 local terms energy: -493.115320 where: bonds (distance) C4'-P energy: -84.345 bonds (distance) P-C4' energy: -87.377 flat angles C4'-P-C4' energy: -97.518 flat angles P-C4'-P energy: -73.701 tors. eta vs tors. theta energy: -150.173 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1668.938665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.938665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.738665 (E_RNA) where: Base-Base interactions energy: -984.084 where: short stacking energy: -472.109 Base-Backbone interact. energy: -0.704 local terms energy: -487.950910 where: bonds (distance) C4'-P energy: -88.409 bonds (distance) P-C4' energy: -78.162 flat angles C4'-P-C4' energy: -101.819 flat angles P-C4'-P energy: -66.577 tors. eta vs tors. theta energy: -152.985 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1626.890930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.890930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.690930 (E_RNA) where: Base-Base interactions energy: -967.977 where: short stacking energy: -442.471 Base-Backbone interact. energy: -0.754 local terms energy: -461.959162 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -84.676 flat angles C4'-P-C4' energy: -91.265 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -138.131 Dist. restrs. and SS energy: -196.200 (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: 472 Temperature: 1.050000 Total energy: -1577.408665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.408665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.808665 (E_RNA) where: Base-Base interactions energy: -929.370 where: short stacking energy: -425.917 Base-Backbone interact. energy: -1.364 local terms energy: -445.074656 where: bonds (distance) C4'-P energy: -77.169 bonds (distance) P-C4' energy: -89.647 flat angles C4'-P-C4' energy: -85.357 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -128.198 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1486.864206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.864206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.264206 (E_RNA) where: Base-Base interactions energy: -861.577 where: short stacking energy: -411.808 Base-Backbone interact. energy: 0.482 local terms energy: -433.169372 where: bonds (distance) C4'-P energy: -86.258 bonds (distance) P-C4' energy: -79.047 flat angles C4'-P-C4' energy: -89.590 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -123.996 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1398.380064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.380064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.180064 (E_RNA) where: Base-Base interactions energy: -815.861 where: short stacking energy: -369.862 Base-Backbone interact. energy: 11.161 local terms energy: -433.479377 where: bonds (distance) C4'-P energy: -74.685 bonds (distance) P-C4' energy: -75.095 flat angles C4'-P-C4' energy: -93.073 flat angles P-C4'-P energy: -78.189 tors. eta vs tors. theta energy: -112.438 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1383.409190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.409190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.609190 (E_RNA) where: Base-Base interactions energy: -819.589 where: short stacking energy: -369.826 Base-Backbone interact. energy: 6.464 local terms energy: -379.483698 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -103.426 Dist. restrs. and SS energy: -190.800 (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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1329.344173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.344173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.744173 (E_RNA) where: Base-Base interactions energy: -780.495 where: short stacking energy: -342.039 Base-Backbone interact. energy: -1.390 local terms energy: -354.859536 where: bonds (distance) C4'-P energy: -63.600 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -96.370 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -998.231104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.231104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.231104 (E_RNA) where: Base-Base interactions energy: -517.276 where: short stacking energy: -246.417 Base-Backbone interact. energy: 0.361 local terms energy: -319.315906 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -79.091 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -935.878571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.878571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.278571 (E_RNA) where: Base-Base interactions energy: -469.546 where: short stacking energy: -235.504 Base-Backbone interact. energy: 1.174 local terms energy: -310.905947 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -77.984 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1681.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.700367 (E_RNA) where: Base-Base interactions energy: -1028.754 where: short stacking energy: -475.133 Base-Backbone interact. energy: -2.950 local terms energy: -472.996063 where: bonds (distance) C4'-P energy: -81.368 bonds (distance) P-C4' energy: -81.849 flat angles C4'-P-C4' energy: -96.852 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -146.782 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1671.189220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.189220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.389220 (E_RNA) where: Base-Base interactions energy: -981.867 where: short stacking energy: -442.032 Base-Backbone interact. energy: 1.570 local terms energy: -500.091797 where: bonds (distance) C4'-P energy: -88.330 bonds (distance) P-C4' energy: -87.305 flat angles C4'-P-C4' energy: -101.214 flat angles P-C4'-P energy: -73.157 tors. eta vs tors. theta energy: -150.086 Dist. restrs. and SS energy: -190.800 (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: 473 Temperature: 1.000000 Total energy: -1592.132924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.132924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.332924 (E_RNA) where: Base-Base interactions energy: -950.501 where: short stacking energy: -425.767 Base-Backbone interact. energy: 0.706 local terms energy: -451.537536 where: bonds (distance) C4'-P energy: -80.310 bonds (distance) P-C4' energy: -85.073 flat angles C4'-P-C4' energy: -90.302 flat angles P-C4'-P energy: -67.024 tors. eta vs tors. theta energy: -128.829 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1535.543913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.543913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.543913 (E_RNA) where: Base-Base interactions energy: -908.107 where: short stacking energy: -419.339 Base-Backbone interact. energy: -1.698 local terms energy: -427.738737 where: bonds (distance) C4'-P energy: -76.558 bonds (distance) P-C4' energy: -72.893 flat angles C4'-P-C4' energy: -99.730 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -124.077 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1502.819725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.819725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.819725 (E_RNA) where: Base-Base interactions energy: -884.059 where: short stacking energy: -391.812 Base-Backbone interact. energy: -0.839 local terms energy: -428.921545 where: bonds (distance) C4'-P energy: -74.415 bonds (distance) P-C4' energy: -78.067 flat angles C4'-P-C4' energy: -93.657 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -123.804 Dist. restrs. and SS energy: -189.000 (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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1408.841361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.841361 (E_RNA) where: Base-Base interactions energy: -857.060 where: short stacking energy: -359.150 Base-Backbone interact. energy: -1.878 local terms energy: -387.903446 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -73.331 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -110.169 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1417.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.839383 (E_RNA) where: Base-Base interactions energy: -820.199 where: short stacking energy: -367.792 Base-Backbone interact. energy: -1.898 local terms energy: -404.741696 where: bonds (distance) C4'-P energy: -80.286 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -86.947 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -112.065 Dist. restrs. and SS energy: -190.800 (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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1271.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.314028 (E_RNA) where: Base-Base interactions energy: -731.439 where: short stacking energy: -345.947 Base-Backbone interact. energy: 10.005 local terms energy: -357.879170 where: bonds (distance) C4'-P energy: -76.687 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -972.088224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.088224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.488224 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -247.226 Base-Backbone interact. energy: -0.342 local terms energy: -292.063561 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -896.590786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.590786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.590786 (E_RNA) where: Base-Base interactions energy: -472.436 where: short stacking energy: -227.457 Base-Backbone interact. energy: -1.740 local terms energy: -269.414956 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -50.354 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1712.830301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.830301 (E_RNA) where: Base-Base interactions energy: -1033.164 where: short stacking energy: -465.494 Base-Backbone interact. energy: 1.357 local terms energy: -483.023094 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -110.114 flat angles P-C4'-P energy: -67.779 tors. eta vs tors. theta energy: -153.008 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1645.247481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.247481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.847481 (E_RNA) where: Base-Base interactions energy: -994.943 where: short stacking energy: -451.657 Base-Backbone interact. energy: 0.064 local terms energy: -473.968741 where: bonds (distance) C4'-P energy: -86.835 bonds (distance) P-C4' energy: -91.511 flat angles C4'-P-C4' energy: -90.517 flat angles P-C4'-P energy: -65.591 tors. eta vs tors. theta energy: -139.515 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1595.678142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.678142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.678142 (E_RNA) where: Base-Base interactions energy: -949.289 where: short stacking energy: -438.673 Base-Backbone interact. energy: -1.496 local terms energy: -446.893383 where: bonds (distance) C4'-P energy: -75.141 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -91.028 flat angles P-C4'-P energy: -61.142 tors. eta vs tors. theta energy: -137.276 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1543.730849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.730849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.330849 (E_RNA) where: Base-Base interactions energy: -899.477 where: short stacking energy: -421.526 Base-Backbone interact. energy: -1.088 local terms energy: -448.766051 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -99.653 flat angles P-C4'-P energy: -69.070 tors. eta vs tors. theta energy: -134.802 Dist. restrs. and SS energy: -194.400 (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: 474 Temperature: 1.100000 Total energy: -1481.516192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.516192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.316192 (E_RNA) where: Base-Base interactions energy: -872.455 where: short stacking energy: -395.910 Base-Backbone interact. energy: -0.717 local terms energy: -412.144335 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -75.217 flat angles C4'-P-C4' energy: -93.185 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -116.549 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1437.119165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.119165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.919165 (E_RNA) where: Base-Base interactions energy: -857.043 where: short stacking energy: -385.743 Base-Backbone interact. energy: -0.931 local terms energy: -418.945310 where: bonds (distance) C4'-P energy: -82.780 bonds (distance) P-C4' energy: -76.550 flat angles C4'-P-C4' energy: -85.972 flat angles P-C4'-P energy: -63.903 tors. eta vs tors. theta energy: -109.739 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1374.874255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.874255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.874255 (E_RNA) where: Base-Base interactions energy: -792.784 where: short stacking energy: -366.530 Base-Backbone interact. energy: 4.892 local terms energy: -397.982540 where: bonds (distance) C4'-P energy: -77.308 bonds (distance) P-C4' energy: -81.351 flat angles C4'-P-C4' energy: -83.379 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -101.708 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1281.067030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.067030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.667030 (E_RNA) where: Base-Base interactions energy: -707.789 where: short stacking energy: -320.835 Base-Backbone interact. energy: -2.619 local terms energy: -376.259427 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -83.890 flat angles P-C4'-P energy: -53.039 tors. eta vs tors. theta energy: -91.328 Dist. restrs. and SS energy: -194.400 (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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1012.342603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.342603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.542603 (E_RNA) where: Base-Base interactions energy: -538.977 where: short stacking energy: -253.373 Base-Backbone interact. energy: -0.086 local terms energy: -318.479187 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -76.109 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -931.385687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.385687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.585687 (E_RNA) where: Base-Base interactions energy: -487.313 where: short stacking energy: -222.451 Base-Backbone interact. energy: 2.799 local terms energy: -292.070831 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -57.872 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1673.726020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.726020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.126020 (E_RNA) where: Base-Base interactions energy: -991.534 where: short stacking energy: -460.481 Base-Backbone interact. energy: 1.592 local terms energy: -482.183850 where: bonds (distance) C4'-P energy: -79.043 bonds (distance) P-C4' energy: -87.179 flat angles C4'-P-C4' energy: -102.935 flat angles P-C4'-P energy: -66.003 tors. eta vs tors. theta energy: -147.024 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1662.370693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.370693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.970693 (E_RNA) where: Base-Base interactions energy: -1027.050 where: short stacking energy: -451.161 Base-Backbone interact. energy: -2.658 local terms energy: -456.262836 where: bonds (distance) C4'-P energy: -79.073 bonds (distance) P-C4' energy: -83.410 flat angles C4'-P-C4' energy: -96.205 flat angles P-C4'-P energy: -67.456 tors. eta vs tors. theta energy: -130.119 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1602.990733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.990733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.390733 (E_RNA) where: Base-Base interactions energy: -961.517 where: short stacking energy: -424.173 Base-Backbone interact. energy: -0.857 local terms energy: -439.016604 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -84.138 flat angles C4'-P-C4' energy: -98.592 flat angles P-C4'-P energy: -69.056 tors. eta vs tors. theta energy: -122.019 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1540.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.087793 (E_RNA) where: Base-Base interactions energy: -901.870 where: short stacking energy: -410.102 Base-Backbone interact. energy: -1.947 local terms energy: -442.270850 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -80.801 flat angles C4'-P-C4' energy: -85.880 flat angles P-C4'-P energy: -65.940 tors. eta vs tors. theta energy: -136.325 Dist. restrs. and SS energy: -194.400 (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: 475 Temperature: 1.100000 Total energy: -1495.847685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.847685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.447685 (E_RNA) where: Base-Base interactions energy: -868.883 where: short stacking energy: -399.025 Base-Backbone interact. energy: -0.557 local terms energy: -432.007704 where: bonds (distance) C4'-P energy: -81.279 bonds (distance) P-C4' energy: -84.840 flat angles C4'-P-C4' energy: -81.745 flat angles P-C4'-P energy: -65.973 tors. eta vs tors. theta energy: -118.170 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1413.092429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.092429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.692429 (E_RNA) where: Base-Base interactions energy: -824.710 where: short stacking energy: -381.485 Base-Backbone interact. energy: -1.299 local terms energy: -392.683406 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -81.962 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -108.571 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1411.428064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.428064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.628064 (E_RNA) where: Base-Base interactions energy: -824.446 where: short stacking energy: -374.146 Base-Backbone interact. energy: -1.210 local terms energy: -421.972032 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -89.309 flat angles C4'-P-C4' energy: -83.456 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -119.746 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1289.752253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.752253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.952253 (E_RNA) where: Base-Base interactions energy: -738.560 where: short stacking energy: -336.131 Base-Backbone interact. energy: -1.234 local terms energy: -350.158504 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -80.008 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -89.485 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1007.162631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.162631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.962631 (E_RNA) where: Base-Base interactions energy: -530.868 where: short stacking energy: -251.606 Base-Backbone interact. energy: 2.119 local terms energy: -318.213355 where: bonds (distance) C4'-P energy: -75.927 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -947.771617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.771617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.971617 (E_RNA) where: Base-Base interactions energy: -508.460 where: short stacking energy: -230.523 Base-Backbone interact. energy: 1.282 local terms energy: -285.793816 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1699.836032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.836032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.836032 (E_RNA) where: Base-Base interactions energy: -1009.593 where: short stacking energy: -472.733 Base-Backbone interact. energy: -1.490 local terms energy: -490.752367 where: bonds (distance) C4'-P energy: -87.777 bonds (distance) P-C4' energy: -92.340 flat angles C4'-P-C4' energy: -96.945 flat angles P-C4'-P energy: -62.158 tors. eta vs tors. theta energy: -151.532 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1643.527809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.527809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.527809 (E_RNA) where: Base-Base interactions energy: -1000.280 where: short stacking energy: -438.048 Base-Backbone interact. energy: -1.306 local terms energy: -470.942082 where: bonds (distance) C4'-P energy: -84.922 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -95.353 flat angles P-C4'-P energy: -69.222 tors. eta vs tors. theta energy: -139.447 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1598.637746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.637746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.637746 (E_RNA) where: Base-Base interactions energy: -972.476 where: short stacking energy: -451.930 Base-Backbone interact. energy: -2.091 local terms energy: -426.071076 where: bonds (distance) C4'-P energy: -68.296 bonds (distance) P-C4' energy: -72.601 flat angles C4'-P-C4' energy: -96.851 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -127.436 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1518.182205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.182205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.182205 (E_RNA) where: Base-Base interactions energy: -864.465 where: short stacking energy: -385.446 Base-Backbone interact. energy: 0.135 local terms energy: -455.851846 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -92.564 flat angles C4'-P-C4' energy: -105.555 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -111.218 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1516.981713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.981713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.981713 (E_RNA) where: Base-Base interactions energy: -902.402 where: short stacking energy: -406.405 Base-Backbone interact. energy: -3.113 local terms energy: -413.466839 where: bonds (distance) C4'-P energy: -76.368 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -124.784 Dist. restrs. and SS energy: -198.000 (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: 476 Temperature: 1.150000 Total energy: -1409.139807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.139807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.139807 (E_RNA) where: Base-Base interactions energy: -825.320 where: short stacking energy: -380.077 Base-Backbone interact. energy: -0.481 local terms energy: -385.338679 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -90.623 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -107.824 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1412.565356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.565356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.965356 (E_RNA) where: Base-Base interactions energy: -848.923 where: short stacking energy: -367.003 Base-Backbone interact. energy: 0.733 local terms energy: -398.774988 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -90.522 flat angles P-C4'-P energy: -59.537 tors. eta vs tors. theta energy: -116.100 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1290.621622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.621622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.421622 (E_RNA) where: Base-Base interactions energy: -734.800 where: short stacking energy: -332.313 Base-Backbone interact. energy: -0.821 local terms energy: -367.800293 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -85.155 flat angles C4'-P-C4' energy: -65.455 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -98.065 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1006.637581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.637581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.437581 (E_RNA) where: Base-Base interactions energy: -539.633 where: short stacking energy: -254.716 Base-Backbone interact. energy: 3.612 local terms energy: -310.417165 where: bonds (distance) C4'-P energy: -65.714 bonds (distance) P-C4' energy: -79.082 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -966.752057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.752057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.352057 (E_RNA) where: Base-Base interactions energy: -507.044 where: short stacking energy: -213.486 Base-Backbone interact. energy: 3.624 local terms energy: -304.932243 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -72.732 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1706.900329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.900329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.500329 (E_RNA) where: Base-Base interactions energy: -1020.631 where: short stacking energy: -479.894 Base-Backbone interact. energy: -0.339 local terms energy: -491.530196 where: bonds (distance) C4'-P energy: -84.276 bonds (distance) P-C4' energy: -86.907 flat angles C4'-P-C4' energy: -106.145 flat angles P-C4'-P energy: -65.487 tors. eta vs tors. theta energy: -148.715 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1646.552631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.552631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.952631 (E_RNA) where: Base-Base interactions energy: -1002.009 where: short stacking energy: -459.642 Base-Backbone interact. energy: -1.770 local terms energy: -468.173968 where: bonds (distance) C4'-P energy: -83.147 bonds (distance) P-C4' energy: -74.057 flat angles C4'-P-C4' energy: -101.469 flat angles P-C4'-P energy: -63.845 tors. eta vs tors. theta energy: -145.655 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1589.745784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.745784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.345784 (E_RNA) where: Base-Base interactions energy: -927.618 where: short stacking energy: -413.164 Base-Backbone interact. energy: -1.105 local terms energy: -466.623085 where: bonds (distance) C4'-P energy: -91.232 bonds (distance) P-C4' energy: -85.479 flat angles C4'-P-C4' energy: -91.876 flat angles P-C4'-P energy: -66.688 tors. eta vs tors. theta energy: -131.347 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1522.843724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.843724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.643724 (E_RNA) where: Base-Base interactions energy: -893.133 where: short stacking energy: -401.137 Base-Backbone interact. energy: -0.390 local terms energy: -433.120383 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -83.600 flat angles C4'-P-C4' energy: -88.385 flat angles P-C4'-P energy: -57.132 tors. eta vs tors. theta energy: -125.966 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1519.409815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.409815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.809815 (E_RNA) where: Base-Base interactions energy: -907.919 where: short stacking energy: -414.033 Base-Backbone interact. energy: -0.346 local terms energy: -418.545316 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -91.684 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -128.729 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1444.304997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.304997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.104997 (E_RNA) where: Base-Base interactions energy: -884.839 where: short stacking energy: -393.716 Base-Backbone interact. energy: -1.567 local terms energy: -397.699274 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -68.406 flat angles C4'-P-C4' energy: -89.832 flat angles P-C4'-P energy: -58.176 tors. eta vs tors. theta energy: -112.407 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1358.530949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.530949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.530949 (E_RNA) where: Base-Base interactions energy: -783.135 where: short stacking energy: -374.356 Base-Backbone interact. energy: 5.003 local terms energy: -382.399395 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -88.310 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -109.461 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1324.213607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.213607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.013607 (E_RNA) where: Base-Base interactions energy: -757.616 where: short stacking energy: -353.135 Base-Backbone interact. energy: -1.141 local terms energy: -378.256670 where: bonds (distance) C4'-P energy: -72.679 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -89.366 flat angles P-C4'-P energy: -56.433 tors. eta vs tors. theta energy: -98.893 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1052.100896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.100896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.300896 (E_RNA) where: Base-Base interactions energy: -564.401 where: short stacking energy: -247.809 Base-Backbone interact. energy: 1.868 local terms energy: -325.768142 where: bonds (distance) C4'-P energy: -79.561 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -953.679308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.679308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.079308 (E_RNA) where: Base-Base interactions energy: -509.317 where: short stacking energy: -264.597 Base-Backbone interact. energy: 2.504 local terms energy: -299.265788 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1685.225536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.225536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.625536 (E_RNA) where: Base-Base interactions energy: -1010.705 where: short stacking energy: -465.206 Base-Backbone interact. energy: -1.208 local terms energy: -480.712805 where: bonds (distance) C4'-P energy: -85.420 bonds (distance) P-C4' energy: -83.770 flat angles C4'-P-C4' energy: -99.475 flat angles P-C4'-P energy: -65.255 tors. eta vs tors. theta energy: -146.794 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1644.925298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.925298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.725298 (E_RNA) where: Base-Base interactions energy: -1006.482 where: short stacking energy: -441.849 Base-Backbone interact. energy: -1.197 local terms energy: -459.046376 where: bonds (distance) C4'-P energy: -84.738 bonds (distance) P-C4' energy: -79.591 flat angles C4'-P-C4' energy: -97.052 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -135.488 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1554.718619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.718619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.318619 (E_RNA) where: Base-Base interactions energy: -915.839 where: short stacking energy: -402.617 Base-Backbone interact. energy: -2.062 local terms energy: -442.417498 where: bonds (distance) C4'-P energy: -75.384 bonds (distance) P-C4' energy: -83.612 flat angles C4'-P-C4' energy: -92.088 flat angles P-C4'-P energy: -68.250 tors. eta vs tors. theta energy: -123.083 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1542.805948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.805948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.605948 (E_RNA) where: Base-Base interactions energy: -904.693 where: short stacking energy: -426.285 Base-Backbone interact. energy: 0.941 local terms energy: -442.853992 where: bonds (distance) C4'-P energy: -73.674 bonds (distance) P-C4' energy: -79.634 flat angles C4'-P-C4' energy: -90.217 flat angles P-C4'-P energy: -69.606 tors. eta vs tors. theta energy: -129.723 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1490.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.540830 (E_RNA) where: Base-Base interactions energy: -877.674 where: short stacking energy: -405.461 Base-Backbone interact. energy: -1.488 local terms energy: -413.379535 where: bonds (distance) C4'-P energy: -77.013 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -83.379 flat angles P-C4'-P energy: -64.428 tors. eta vs tors. theta energy: -125.375 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1406.228803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.228803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.228803 (E_RNA) where: Base-Base interactions energy: -844.065 where: short stacking energy: -372.352 Base-Backbone interact. energy: -1.805 local terms energy: -398.358218 where: bonds (distance) C4'-P energy: -74.255 bonds (distance) P-C4' energy: -73.413 flat angles C4'-P-C4' energy: -94.336 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -103.277 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1400.990975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.990975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.790975 (E_RNA) where: Base-Base interactions energy: -831.599 where: short stacking energy: -370.376 Base-Backbone interact. energy: -1.078 local terms energy: -372.113356 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -56.018 tors. eta vs tors. theta energy: -109.857 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1286.868060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.868060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.268060 (E_RNA) where: Base-Base interactions energy: -720.239 where: short stacking energy: -328.049 Base-Backbone interact. energy: -1.219 local terms energy: -372.809392 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -65.472 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -105.289 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1016.503417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.503417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.503417 (E_RNA) where: Base-Base interactions energy: -536.798 where: short stacking energy: -247.559 Base-Backbone interact. energy: 0.765 local terms energy: -318.471101 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -71.326 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -930.534449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.534449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.534449 (E_RNA) where: Base-Base interactions energy: -505.503 where: short stacking energy: -215.171 Base-Backbone interact. energy: -1.094 local terms energy: -270.936980 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1698.311545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.311545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.711545 (E_RNA) where: Base-Base interactions energy: -1002.188 where: short stacking energy: -462.700 Base-Backbone interact. energy: -0.206 local terms energy: -494.316864 where: bonds (distance) C4'-P energy: -84.288 bonds (distance) P-C4' energy: -85.736 flat angles C4'-P-C4' energy: -101.559 flat angles P-C4'-P energy: -72.888 tors. eta vs tors. theta energy: -149.845 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1624.680442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.680442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.280442 (E_RNA) where: Base-Base interactions energy: -977.788 where: short stacking energy: -463.568 Base-Backbone interact. energy: 0.772 local terms energy: -471.264066 where: bonds (distance) C4'-P energy: -77.600 bonds (distance) P-C4' energy: -86.976 flat angles C4'-P-C4' energy: -102.030 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -140.247 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1548.046955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.046955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.446955 (E_RNA) where: Base-Base interactions energy: -900.777 where: short stacking energy: -413.197 Base-Backbone interact. energy: -0.104 local terms energy: -454.565562 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -79.781 flat angles C4'-P-C4' energy: -102.136 flat angles P-C4'-P energy: -62.886 tors. eta vs tors. theta energy: -125.483 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1525.720940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.720940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.320940 (E_RNA) where: Base-Base interactions energy: -873.416 where: short stacking energy: -407.195 Base-Backbone interact. energy: 0.382 local terms energy: -458.286550 where: bonds (distance) C4'-P energy: -76.257 bonds (distance) P-C4' energy: -91.551 flat angles C4'-P-C4' energy: -98.941 flat angles P-C4'-P energy: -64.182 tors. eta vs tors. theta energy: -127.355 Dist. restrs. and SS energy: -194.400 (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: 479 Temperature: 1.100000 Total energy: -1501.610615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.610615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.410615 (E_RNA) where: Base-Base interactions energy: -863.080 where: short stacking energy: -392.029 Base-Backbone interact. energy: -1.008 local terms energy: -441.322500 where: bonds (distance) C4'-P energy: -79.166 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -65.409 tors. eta vs tors. theta energy: -125.799 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1425.083445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.083445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.483445 (E_RNA) where: Base-Base interactions energy: -835.980 where: short stacking energy: -373.775 Base-Backbone interact. energy: -0.068 local terms energy: -396.435593 where: bonds (distance) C4'-P energy: -82.225 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -88.782 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -111.381 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1368.622486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.622486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.622486 (E_RNA) where: Base-Base interactions energy: -803.049 where: short stacking energy: -347.054 Base-Backbone interact. energy: -1.443 local terms energy: -402.130575 where: bonds (distance) C4'-P energy: -80.136 bonds (distance) P-C4' energy: -85.585 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -104.096 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1321.767549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.767549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.367549 (E_RNA) where: Base-Base interactions energy: -751.918 where: short stacking energy: -333.110 Base-Backbone interact. energy: -1.347 local terms energy: -374.103363 where: bonds (distance) C4'-P energy: -71.643 bonds (distance) P-C4' energy: -68.403 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -105.143 Dist. restrs. and SS energy: -194.400 (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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1032.438940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.438940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.438940 (E_RNA) where: Base-Base interactions energy: -541.466 where: short stacking energy: -251.697 Base-Backbone interact. energy: 3.121 local terms energy: -332.093709 where: bonds (distance) C4'-P energy: -68.607 bonds (distance) P-C4' energy: -83.253 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -57.939 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -854.350173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.350173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.750173 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -195.748 Base-Backbone interact. energy: 0.265 local terms energy: -274.527861 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1693.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.066434 (E_RNA) where: Base-Base interactions energy: -1000.650 where: short stacking energy: -480.589 Base-Backbone interact. energy: -0.455 local terms energy: -497.961780 where: bonds (distance) C4'-P energy: -77.256 bonds (distance) P-C4' energy: -92.834 flat angles C4'-P-C4' energy: -104.539 flat angles P-C4'-P energy: -71.836 tors. eta vs tors. theta energy: -151.496 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1614.488566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.488566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.888566 (E_RNA) where: Base-Base interactions energy: -978.315 where: short stacking energy: -436.461 Base-Backbone interact. energy: 1.197 local terms energy: -462.770917 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -83.901 flat angles C4'-P-C4' energy: -100.714 flat angles P-C4'-P energy: -69.403 tors. eta vs tors. theta energy: -137.777 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1552.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.035017 (E_RNA) where: Base-Base interactions energy: -906.272 where: short stacking energy: -438.008 Base-Backbone interact. energy: -1.212 local terms energy: -443.550945 where: bonds (distance) C4'-P energy: -79.217 bonds (distance) P-C4' energy: -79.689 flat angles C4'-P-C4' energy: -89.922 flat angles P-C4'-P energy: -67.557 tors. eta vs tors. theta energy: -127.166 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1531.327586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.327586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.327586 (E_RNA) where: Base-Base interactions energy: -889.591 where: short stacking energy: -425.826 Base-Backbone interact. energy: -1.388 local terms energy: -442.348728 where: bonds (distance) C4'-P energy: -69.195 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -99.108 flat angles P-C4'-P energy: -61.303 tors. eta vs tors. theta energy: -134.664 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1513.720692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.720692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.920692 (E_RNA) where: Base-Base interactions energy: -892.356 where: short stacking energy: -424.728 Base-Backbone interact. energy: -0.648 local terms energy: -420.917193 where: bonds (distance) C4'-P energy: -77.163 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -87.685 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -133.201 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1454.685879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.685879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.685879 (E_RNA) where: Base-Base interactions energy: -842.470 where: short stacking energy: -392.068 Base-Backbone interact. energy: -0.724 local terms energy: -413.491396 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -86.771 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -63.561 tors. eta vs tors. theta energy: -109.449 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1366.284697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.284697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.484697 (E_RNA) where: Base-Base interactions energy: -824.331 where: short stacking energy: -352.502 Base-Backbone interact. energy: 2.922 local terms energy: -381.075594 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -81.993 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -99.759 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1274.983971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.983971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.583971 (E_RNA) where: Base-Base interactions energy: -728.127 where: short stacking energy: -351.874 Base-Backbone interact. energy: -2.033 local terms energy: -350.423384 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -95.370 Dist. restrs. and SS energy: -194.400 (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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1026.786725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.786725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.586725 (E_RNA) where: Base-Base interactions energy: -541.616 where: short stacking energy: -262.419 Base-Backbone interact. energy: 1.487 local terms energy: -326.456930 where: bonds (distance) C4'-P energy: -68.137 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -71.991 flat angles P-C4'-P energy: -53.994 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -848.946159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.946159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.346159 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -189.964 Base-Backbone interact. energy: -0.262 local terms energy: -259.149166 where: bonds (distance) C4'-P energy: -70.698 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1694.427022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.427022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.627022 (E_RNA) where: Base-Base interactions energy: -1008.626 where: short stacking energy: -468.934 Base-Backbone interact. energy: -0.406 local terms energy: -485.594818 where: bonds (distance) C4'-P energy: -81.673 bonds (distance) P-C4' energy: -79.891 flat angles C4'-P-C4' energy: -100.490 flat angles P-C4'-P energy: -72.178 tors. eta vs tors. theta energy: -151.363 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1611.388186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.388186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.788186 (E_RNA) where: Base-Base interactions energy: -969.601 where: short stacking energy: -448.588 Base-Backbone interact. energy: -3.042 local terms energy: -464.145075 where: bonds (distance) C4'-P energy: -78.747 bonds (distance) P-C4' energy: -85.873 flat angles C4'-P-C4' energy: -98.476 flat angles P-C4'-P energy: -66.788 tors. eta vs tors. theta energy: -134.261 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1562.954383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.954383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.954383 (E_RNA) where: Base-Base interactions energy: -934.590 where: short stacking energy: -446.416 Base-Backbone interact. energy: 1.967 local terms energy: -432.331123 where: bonds (distance) C4'-P energy: -80.393 bonds (distance) P-C4' energy: -71.652 flat angles C4'-P-C4' energy: -91.419 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -134.841 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1560.583883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.583883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.583883 (E_RNA) where: Base-Base interactions energy: -937.209 where: short stacking energy: -426.323 Base-Backbone interact. energy: 2.479 local terms energy: -427.853476 where: bonds (distance) C4'-P energy: -76.698 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -93.251 flat angles P-C4'-P energy: -54.433 tors. eta vs tors. theta energy: -126.821 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1501.779505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.779505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.579505 (E_RNA) where: Base-Base interactions energy: -869.127 where: short stacking energy: -400.133 Base-Backbone interact. energy: 0.141 local terms energy: -436.593569 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -77.907 flat angles C4'-P-C4' energy: -100.201 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -130.256 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1410.513056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.513056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.513056 (E_RNA) where: Base-Base interactions energy: -813.470 where: short stacking energy: -359.982 Base-Backbone interact. energy: -1.584 local terms energy: -397.459272 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -79.313 flat angles C4'-P-C4' energy: -88.295 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -106.800 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1345.036912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.036912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.836912 (E_RNA) where: Base-Base interactions energy: -813.369 where: short stacking energy: -353.441 Base-Backbone interact. energy: 5.175 local terms energy: -376.642225 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -71.431 flat angles C4'-P-C4' energy: -73.600 flat angles P-C4'-P energy: -66.054 tors. eta vs tors. theta energy: -100.718 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1271.102930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.102930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.502930 (E_RNA) where: Base-Base interactions energy: -703.076 where: short stacking energy: -314.366 Base-Backbone interact. energy: -0.042 local terms energy: -375.385079 where: bonds (distance) C4'-P energy: -72.917 bonds (distance) P-C4' energy: -80.253 flat angles C4'-P-C4' energy: -82.027 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -92.246 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -990.992549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.992549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.592549 (E_RNA) where: Base-Base interactions energy: -535.659 where: short stacking energy: -254.787 Base-Backbone interact. energy: -0.197 local terms energy: -296.736475 where: bonds (distance) C4'-P energy: -65.367 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -884.907225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.907225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.907225 (E_RNA) where: Base-Base interactions energy: -451.811 where: short stacking energy: -223.915 Base-Backbone interact. energy: -1.446 local terms energy: -287.649581 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1708.470760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.470760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.470760 (E_RNA) where: Base-Base interactions energy: -1003.798 where: short stacking energy: -481.816 Base-Backbone interact. energy: -0.403 local terms energy: -506.270521 where: bonds (distance) C4'-P energy: -94.822 bonds (distance) P-C4' energy: -84.883 flat angles C4'-P-C4' energy: -105.665 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -155.223 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1632.574473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.574473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.574473 (E_RNA) where: Base-Base interactions energy: -1000.452 where: short stacking energy: -467.225 Base-Backbone interact. energy: -1.453 local terms energy: -459.669208 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -78.294 flat angles C4'-P-C4' energy: -98.691 flat angles P-C4'-P energy: -61.505 tors. eta vs tors. theta energy: -148.837 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1586.901261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.901261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.701261 (E_RNA) where: Base-Base interactions energy: -945.987 where: short stacking energy: -430.526 Base-Backbone interact. energy: -0.865 local terms energy: -443.848554 where: bonds (distance) C4'-P energy: -80.939 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -91.882 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -132.409 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1529.803825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.803825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.803825 (E_RNA) where: Base-Base interactions energy: -907.401 where: short stacking energy: -406.557 Base-Backbone interact. energy: -1.250 local terms energy: -423.152811 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -95.236 flat angles P-C4'-P energy: -60.470 tors. eta vs tors. theta energy: -125.340 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1513.947736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.947736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.747736 (E_RNA) where: Base-Base interactions energy: -891.289 where: short stacking energy: -423.253 Base-Backbone interact. energy: 1.039 local terms energy: -427.497601 where: bonds (distance) C4'-P energy: -79.193 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -93.237 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -131.345 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1391.932989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.932989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.132989 (E_RNA) where: Base-Base interactions energy: -803.535 where: short stacking energy: -387.955 Base-Backbone interact. energy: -0.182 local terms energy: -397.415668 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -79.101 flat angles C4'-P-C4' energy: -94.189 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -110.670 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1341.353222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.353222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.553222 (E_RNA) where: Base-Base interactions energy: -809.932 where: short stacking energy: -359.247 Base-Backbone interact. energy: -0.070 local terms energy: -367.552095 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -102.260 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1253.092149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.092149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.892149 (E_RNA) where: Base-Base interactions energy: -697.043 where: short stacking energy: -321.853 Base-Backbone interact. energy: -1.843 local terms energy: -358.006135 where: bonds (distance) C4'-P energy: -75.727 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -61.494 tors. eta vs tors. theta energy: -82.307 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -899.038631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.038631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.638631 (E_RNA) where: Base-Base interactions energy: -457.959 where: short stacking energy: -188.889 Base-Backbone interact. energy: 2.854 local terms energy: -294.533917 where: bonds (distance) C4'-P energy: -66.191 bonds (distance) P-C4' energy: -72.629 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -52.124 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1000.468644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.468644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.068644 (E_RNA) where: Base-Base interactions energy: -532.672 where: short stacking energy: -237.484 Base-Backbone interact. energy: -0.120 local terms energy: -309.276167 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -70.963 flat angles C4'-P-C4' energy: -70.117 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1697.160159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.160159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.560159 (E_RNA) where: Base-Base interactions energy: -1029.505 where: short stacking energy: -467.184 Base-Backbone interact. energy: -1.174 local terms energy: -473.881254 where: bonds (distance) C4'-P energy: -77.493 bonds (distance) P-C4' energy: -83.199 flat angles C4'-P-C4' energy: -100.293 flat angles P-C4'-P energy: -53.624 tors. eta vs tors. theta energy: -159.273 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1610.771984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.371984 (E_RNA) where: Base-Base interactions energy: -972.230 where: short stacking energy: -436.885 Base-Backbone interact. energy: -1.694 local terms energy: -460.447218 where: bonds (distance) C4'-P energy: -76.482 bonds (distance) P-C4' energy: -83.030 flat angles C4'-P-C4' energy: -97.701 flat angles P-C4'-P energy: -66.968 tors. eta vs tors. theta energy: -136.266 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1568.503998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.503998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.903998 (E_RNA) where: Base-Base interactions energy: -910.246 where: short stacking energy: -432.190 Base-Backbone interact. energy: -1.394 local terms energy: -464.264180 where: bonds (distance) C4'-P energy: -80.221 bonds (distance) P-C4' energy: -83.776 flat angles C4'-P-C4' energy: -109.427 flat angles P-C4'-P energy: -63.669 tors. eta vs tors. theta energy: -127.171 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1546.929438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.929438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.929438 (E_RNA) where: Base-Base interactions energy: -909.213 where: short stacking energy: -424.818 Base-Backbone interact. energy: -2.173 local terms energy: -446.542834 where: bonds (distance) C4'-P energy: -76.259 bonds (distance) P-C4' energy: -77.363 flat angles C4'-P-C4' energy: -91.427 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -129.700 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1506.934116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.934116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.334116 (E_RNA) where: Base-Base interactions energy: -885.431 where: short stacking energy: -385.269 Base-Backbone interact. energy: -1.010 local terms energy: -418.893051 where: bonds (distance) C4'-P energy: -71.661 bonds (distance) P-C4' energy: -79.014 flat angles C4'-P-C4' energy: -87.931 flat angles P-C4'-P energy: -54.253 tors. eta vs tors. theta energy: -126.034 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1429.202690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.202690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.402690 (E_RNA) where: Base-Base interactions energy: -798.148 where: short stacking energy: -374.837 Base-Backbone interact. energy: -1.626 local terms energy: -438.628707 where: bonds (distance) C4'-P energy: -82.920 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -98.581 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -118.685 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1334.066187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.066187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.466187 (E_RNA) where: Base-Base interactions energy: -807.934 where: short stacking energy: -323.090 Base-Backbone interact. energy: -1.241 local terms energy: -359.291211 where: bonds (distance) C4'-P energy: -71.082 bonds (distance) P-C4' energy: -70.922 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1272.250341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.250341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.050341 (E_RNA) where: Base-Base interactions energy: -728.009 where: short stacking energy: -321.652 Base-Backbone interact. energy: -1.373 local terms energy: -355.668004 where: bonds (distance) C4'-P energy: -70.534 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -94.576 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -930.939660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.939660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.339660 (E_RNA) where: Base-Base interactions energy: -499.845 where: short stacking energy: -221.200 Base-Backbone interact. energy: 1.536 local terms energy: -285.030979 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -67.491 flat angles C4'-P-C4' energy: -72.868 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -980.369473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.369473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.569473 (E_RNA) where: Base-Base interactions energy: -530.558 where: short stacking energy: -253.730 Base-Backbone interact. energy: 4.589 local terms energy: -299.600241 where: bonds (distance) C4'-P energy: -78.880 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -71.601 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1688.315688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.315688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.315688 (E_RNA) where: Base-Base interactions energy: -1016.586 where: short stacking energy: -480.905 Base-Backbone interact. energy: -0.446 local terms energy: -482.283755 where: bonds (distance) C4'-P energy: -76.292 bonds (distance) P-C4' energy: -80.782 flat angles C4'-P-C4' energy: -107.298 flat angles P-C4'-P energy: -71.289 tors. eta vs tors. theta energy: -146.623 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1630.419138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.419138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.419138 (E_RNA) where: Base-Base interactions energy: -983.821 where: short stacking energy: -448.856 Base-Backbone interact. energy: -0.390 local terms energy: -475.207771 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -82.456 flat angles C4'-P-C4' energy: -97.225 flat angles P-C4'-P energy: -66.198 tors. eta vs tors. theta energy: -147.166 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1588.219161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.219161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.019161 (E_RNA) where: Base-Base interactions energy: -952.330 where: short stacking energy: -433.444 Base-Backbone interact. energy: -2.289 local terms energy: -437.400658 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -83.486 flat angles C4'-P-C4' energy: -93.130 flat angles P-C4'-P energy: -63.560 tors. eta vs tors. theta energy: -132.416 Dist. restrs. and SS energy: -196.200 (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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1568.423528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.423528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.623528 (E_RNA) where: Base-Base interactions energy: -954.741 where: short stacking energy: -434.806 Base-Backbone interact. energy: -1.072 local terms energy: -421.811081 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -72.589 flat angles C4'-P-C4' energy: -88.297 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -138.939 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1503.221988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.221988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.021988 (E_RNA) where: Base-Base interactions energy: -886.512 where: short stacking energy: -409.695 Base-Backbone interact. energy: 0.304 local terms energy: -420.813772 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -81.807 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -120.907 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1481.559144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.559144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.759144 (E_RNA) where: Base-Base interactions energy: -871.301 where: short stacking energy: -382.513 Base-Backbone interact. energy: -0.395 local terms energy: -410.062964 where: bonds (distance) C4'-P energy: -76.965 bonds (distance) P-C4' energy: -76.644 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -107.779 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1324.222398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.222398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.022398 (E_RNA) where: Base-Base interactions energy: -736.173 where: short stacking energy: -333.489 Base-Backbone interact. energy: -3.110 local terms energy: -388.739271 where: bonds (distance) C4'-P energy: -81.648 bonds (distance) P-C4' energy: -84.462 flat angles C4'-P-C4' energy: -82.938 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -96.495 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1288.654547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.654547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.454547 (E_RNA) where: Base-Base interactions energy: -773.967 where: short stacking energy: -339.830 Base-Backbone interact. energy: -0.478 local terms energy: -354.009684 where: bonds (distance) C4'-P energy: -65.017 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -93.928 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -997.231988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.231988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.831988 (E_RNA) where: Base-Base interactions energy: -535.245 where: short stacking energy: -258.297 Base-Backbone interact. energy: 0.060 local terms energy: -303.647421 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -898.381990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.381990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.981990 (E_RNA) where: Base-Base interactions energy: -477.928 where: short stacking energy: -228.408 Base-Backbone interact. energy: -1.033 local terms energy: -279.020150 where: bonds (distance) C4'-P energy: -76.783 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1689.085132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.085132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.685132 (E_RNA) where: Base-Base interactions energy: -994.707 where: short stacking energy: -466.964 Base-Backbone interact. energy: 1.508 local terms energy: -501.486118 where: bonds (distance) C4'-P energy: -81.802 bonds (distance) P-C4' energy: -96.154 flat angles C4'-P-C4' energy: -105.049 flat angles P-C4'-P energy: -71.548 tors. eta vs tors. theta energy: -146.933 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1668.690603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.690603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.490603 (E_RNA) where: Base-Base interactions energy: -1003.898 where: short stacking energy: -452.524 Base-Backbone interact. energy: 0.190 local terms energy: -486.782172 where: bonds (distance) C4'-P energy: -78.597 bonds (distance) P-C4' energy: -94.309 flat angles C4'-P-C4' energy: -95.586 flat angles P-C4'-P energy: -68.327 tors. eta vs tors. theta energy: -149.963 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1570.092685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.092685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.092685 (E_RNA) where: Base-Base interactions energy: -938.403 where: short stacking energy: -418.136 Base-Backbone interact. energy: -0.689 local terms energy: -433.000619 where: bonds (distance) C4'-P energy: -79.929 bonds (distance) P-C4' energy: -73.332 flat angles C4'-P-C4' energy: -83.385 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -132.987 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1563.736649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.736649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.136649 (E_RNA) where: Base-Base interactions energy: -931.793 where: short stacking energy: -410.382 Base-Backbone interact. energy: -0.573 local terms energy: -438.770794 where: bonds (distance) C4'-P energy: -79.838 bonds (distance) P-C4' energy: -78.169 flat angles C4'-P-C4' energy: -95.260 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -125.668 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1484.014852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.014852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.414852 (E_RNA) where: Base-Base interactions energy: -885.291 where: short stacking energy: -400.998 Base-Backbone interact. energy: -0.722 local terms energy: -405.401911 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -75.294 flat angles C4'-P-C4' energy: -92.330 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -120.168 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1465.135694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.135694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.735694 (E_RNA) where: Base-Base interactions energy: -874.663 where: short stacking energy: -382.010 Base-Backbone interact. energy: 0.865 local terms energy: -396.938058 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -93.181 flat angles P-C4'-P energy: -61.248 tors. eta vs tors. theta energy: -113.482 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1324.098815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.098815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.098815 (E_RNA) where: Base-Base interactions energy: -752.070 where: short stacking energy: -317.715 Base-Backbone interact. energy: -0.683 local terms energy: -382.345828 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -86.817 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -54.683 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1297.210157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.210157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.210157 (E_RNA) where: Base-Base interactions energy: -767.047 where: short stacking energy: -336.567 Base-Backbone interact. energy: 0.004 local terms energy: -368.166418 where: bonds (distance) C4'-P energy: -77.810 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -86.158 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -99.445 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1050.778567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.778567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.778567 (E_RNA) where: Base-Base interactions energy: -580.350 where: short stacking energy: -257.729 Base-Backbone interact. energy: -0.964 local terms energy: -316.463726 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -69.426 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -888.482942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.482942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.882942 (E_RNA) where: Base-Base interactions energy: -463.112 where: short stacking energy: -214.052 Base-Backbone interact. energy: -0.265 local terms energy: -277.505165 where: bonds (distance) C4'-P energy: -78.716 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1693.333000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.333000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.733000 (E_RNA) where: Base-Base interactions energy: -1039.119 where: short stacking energy: -480.091 Base-Backbone interact. energy: -0.828 local terms energy: -478.786518 where: bonds (distance) C4'-P energy: -69.547 bonds (distance) P-C4' energy: -84.702 flat angles C4'-P-C4' energy: -102.274 flat angles P-C4'-P energy: -69.252 tors. eta vs tors. theta energy: -153.012 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1668.243339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.243339 (E_RNA) where: Base-Base interactions energy: -986.047 where: short stacking energy: -476.848 Base-Backbone interact. energy: 0.475 local terms energy: -493.671793 where: bonds (distance) C4'-P energy: -86.546 bonds (distance) P-C4' energy: -82.562 flat angles C4'-P-C4' energy: -102.229 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -151.881 Dist. restrs. and SS energy: -189.000 (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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1590.948330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.948330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.748330 (E_RNA) where: Base-Base interactions energy: -944.304 where: short stacking energy: -448.537 Base-Backbone interact. energy: -1.973 local terms energy: -457.471757 where: bonds (distance) C4'-P energy: -76.753 bonds (distance) P-C4' energy: -86.663 flat angles C4'-P-C4' energy: -99.022 flat angles P-C4'-P energy: -60.835 tors. eta vs tors. theta energy: -134.198 Dist. restrs. and SS energy: -187.200 (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: 486 Temperature: 1.050000 Total energy: -1536.327574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.327574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.127574 (E_RNA) where: Base-Base interactions energy: -896.599 where: short stacking energy: -422.141 Base-Backbone interact. energy: -0.055 local terms energy: -443.473908 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -85.230 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -72.603 tors. eta vs tors. theta energy: -125.161 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1447.802384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.802384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.602384 (E_RNA) where: Base-Base interactions energy: -854.219 where: short stacking energy: -374.205 Base-Backbone interact. energy: -0.980 local terms energy: -396.403217 where: bonds (distance) C4'-P energy: -74.503 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -88.618 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -113.612 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1407.802698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.802698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.402698 (E_RNA) where: Base-Base interactions energy: -831.053 where: short stacking energy: -389.846 Base-Backbone interact. energy: -0.248 local terms energy: -382.101692 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -112.402 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1342.968122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.968122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.768122 (E_RNA) where: Base-Base interactions energy: -741.973 where: short stacking energy: -326.540 Base-Backbone interact. energy: 0.421 local terms energy: -405.216726 where: bonds (distance) C4'-P energy: -72.546 bonds (distance) P-C4' energy: -84.971 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -65.004 tors. eta vs tors. theta energy: -92.818 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1285.010910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.010910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.810910 (E_RNA) where: Base-Base interactions energy: -749.156 where: short stacking energy: -338.880 Base-Backbone interact. energy: -1.072 local terms energy: -374.582818 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -75.189 flat angles C4'-P-C4' energy: -81.076 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -93.643 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1052.855785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.855785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.655785 (E_RNA) where: Base-Base interactions energy: -581.763 where: short stacking energy: -264.578 Base-Backbone interact. energy: 0.498 local terms energy: -311.390839 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -912.233651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.233651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.633651 (E_RNA) where: Base-Base interactions energy: -480.853 where: short stacking energy: -229.735 Base-Backbone interact. energy: -0.523 local terms energy: -274.257402 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -84.939 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1718.133996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.133996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.133996 (E_RNA) where: Base-Base interactions energy: -1036.829 where: short stacking energy: -467.792 Base-Backbone interact. energy: -2.582 local terms energy: -498.722993 where: bonds (distance) C4'-P energy: -89.950 bonds (distance) P-C4' energy: -92.434 flat angles C4'-P-C4' energy: -109.341 flat angles P-C4'-P energy: -60.047 tors. eta vs tors. theta energy: -146.951 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1678.899901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.899901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.099901 (E_RNA) where: Base-Base interactions energy: -1004.728 where: short stacking energy: -468.189 Base-Backbone interact. energy: -1.028 local terms energy: -473.344601 where: bonds (distance) C4'-P energy: -84.784 bonds (distance) P-C4' energy: -90.224 flat angles C4'-P-C4' energy: -95.423 flat angles P-C4'-P energy: -56.701 tors. eta vs tors. theta energy: -146.213 Dist. restrs. and SS energy: -199.800 (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: 487 Temperature: 1.000000 Total energy: -1608.763111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.763111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.563111 (E_RNA) where: Base-Base interactions energy: -930.184 where: short stacking energy: -434.552 Base-Backbone interact. energy: -1.880 local terms energy: -480.499260 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -88.764 flat angles C4'-P-C4' energy: -104.794 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -141.564 Dist. restrs. and SS energy: -196.200 (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: 487 Temperature: 1.050000 Total energy: -1521.284580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.284580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.284580 (E_RNA) where: Base-Base interactions energy: -886.398 where: short stacking energy: -412.437 Base-Backbone interact. energy: 0.033 local terms energy: -436.920001 where: bonds (distance) C4'-P energy: -82.725 bonds (distance) P-C4' energy: -76.814 flat angles C4'-P-C4' energy: -87.652 flat angles P-C4'-P energy: -63.822 tors. eta vs tors. theta energy: -125.907 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1454.757887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.757887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.557887 (E_RNA) where: Base-Base interactions energy: -837.887 where: short stacking energy: -392.219 Base-Backbone interact. energy: -1.760 local terms energy: -418.911235 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -74.365 flat angles C4'-P-C4' energy: -92.437 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -117.602 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1452.952007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.952007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.552007 (E_RNA) where: Base-Base interactions energy: -851.074 where: short stacking energy: -397.332 Base-Backbone interact. energy: -1.313 local terms energy: -415.165625 where: bonds (distance) C4'-P energy: -65.778 bonds (distance) P-C4' energy: -82.624 flat angles C4'-P-C4' energy: -90.589 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -123.872 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1372.007385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.007385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.607385 (E_RNA) where: Base-Base interactions energy: -772.423 where: short stacking energy: -352.371 Base-Backbone interact. energy: -0.590 local terms energy: -404.594050 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -84.264 flat angles C4'-P-C4' energy: -82.811 flat angles P-C4'-P energy: -64.417 tors. eta vs tors. theta energy: -107.231 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1281.208791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.608791 (E_RNA) where: Base-Base interactions energy: -755.957 where: short stacking energy: -338.536 Base-Backbone interact. energy: 0.047 local terms energy: -368.698779 where: bonds (distance) C4'-P energy: -72.939 bonds (distance) P-C4' energy: -76.425 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -90.160 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1039.222377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.222377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.222377 (E_RNA) where: Base-Base interactions energy: -556.895 where: short stacking energy: -232.040 Base-Backbone interact. energy: -2.200 local terms energy: -318.127606 where: bonds (distance) C4'-P energy: -70.294 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -78.738 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -945.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.518964 (E_RNA) where: Base-Base interactions energy: -482.095 where: short stacking energy: -230.225 Base-Backbone interact. energy: -0.913 local terms energy: -305.510974 where: bonds (distance) C4'-P energy: -72.620 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1719.175306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.175306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.975306 (E_RNA) where: Base-Base interactions energy: -1044.924 where: short stacking energy: -472.622 Base-Backbone interact. energy: -1.024 local terms energy: -495.027619 where: bonds (distance) C4'-P energy: -81.216 bonds (distance) P-C4' energy: -87.670 flat angles C4'-P-C4' energy: -99.509 flat angles P-C4'-P energy: -73.057 tors. eta vs tors. theta energy: -153.576 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1642.852974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.852974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.252974 (E_RNA) where: Base-Base interactions energy: -979.386 where: short stacking energy: -455.237 Base-Backbone interact. energy: -1.004 local terms energy: -460.862297 where: bonds (distance) C4'-P energy: -88.483 bonds (distance) P-C4' energy: -76.061 flat angles C4'-P-C4' energy: -95.409 flat angles P-C4'-P energy: -62.493 tors. eta vs tors. theta energy: -138.417 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1584.447649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.447649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.847649 (E_RNA) where: Base-Base interactions energy: -939.592 where: short stacking energy: -438.548 Base-Backbone interact. energy: 0.822 local terms energy: -453.077417 where: bonds (distance) C4'-P energy: -76.074 bonds (distance) P-C4' energy: -79.084 flat angles C4'-P-C4' energy: -100.701 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -141.234 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1550.264405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.864405 (E_RNA) where: Base-Base interactions energy: -895.575 where: short stacking energy: -402.495 Base-Backbone interact. energy: -2.186 local terms energy: -458.103161 where: bonds (distance) C4'-P energy: -83.481 bonds (distance) P-C4' energy: -84.290 flat angles C4'-P-C4' energy: -92.500 flat angles P-C4'-P energy: -64.318 tors. eta vs tors. theta energy: -133.515 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1504.543313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.543313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.543313 (E_RNA) where: Base-Base interactions energy: -890.001 where: short stacking energy: -406.186 Base-Backbone interact. energy: -0.121 local terms energy: -416.421527 where: bonds (distance) C4'-P energy: -77.813 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -81.804 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -137.427 Dist. restrs. and SS energy: -198.000 (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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1445.678827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.678827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.078827 (E_RNA) where: Base-Base interactions energy: -846.548 where: short stacking energy: -392.609 Base-Backbone interact. energy: -0.488 local terms energy: -406.042535 where: bonds (distance) C4'-P energy: -71.802 bonds (distance) P-C4' energy: -73.830 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -61.838 tors. eta vs tors. theta energy: -116.378 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1356.816720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.816720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.416720 (E_RNA) where: Base-Base interactions energy: -788.795 where: short stacking energy: -368.777 Base-Backbone interact. energy: -0.764 local terms energy: -372.857987 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -69.297 flat angles C4'-P-C4' energy: -84.430 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -109.830 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1325.917312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.917312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.117312 (E_RNA) where: Base-Base interactions energy: -791.901 where: short stacking energy: -359.556 Base-Backbone interact. energy: 1.979 local terms energy: -372.195057 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -73.237 flat angles C4'-P-C4' energy: -79.412 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -97.484 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1073.629578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.629578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.029578 (E_RNA) where: Base-Base interactions energy: -560.510 where: short stacking energy: -267.795 Base-Backbone interact. energy: -1.623 local terms energy: -354.896652 where: bonds (distance) C4'-P energy: -74.489 bonds (distance) P-C4' energy: -82.934 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -964.676912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.676912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.676912 (E_RNA) where: Base-Base interactions energy: -507.253 where: short stacking energy: -235.829 Base-Backbone interact. energy: -1.167 local terms energy: -294.256082 where: bonds (distance) C4'-P energy: -70.132 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1696.860412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.860412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.660412 (E_RNA) where: Base-Base interactions energy: -1027.205 where: short stacking energy: -466.167 Base-Backbone interact. energy: -1.279 local terms energy: -490.176144 where: bonds (distance) C4'-P energy: -85.170 bonds (distance) P-C4' energy: -78.362 flat angles C4'-P-C4' energy: -103.461 flat angles P-C4'-P energy: -72.533 tors. eta vs tors. theta energy: -150.650 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1687.022354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.022354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.022354 (E_RNA) where: Base-Base interactions energy: -1002.576 where: short stacking energy: -475.538 Base-Backbone interact. energy: 1.270 local terms energy: -487.715990 where: bonds (distance) C4'-P energy: -83.413 bonds (distance) P-C4' energy: -87.736 flat angles C4'-P-C4' energy: -95.911 flat angles P-C4'-P energy: -73.183 tors. eta vs tors. theta energy: -147.474 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1604.517107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.517107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.317107 (E_RNA) where: Base-Base interactions energy: -949.710 where: short stacking energy: -449.126 Base-Backbone interact. energy: -1.273 local terms energy: -457.334052 where: bonds (distance) C4'-P energy: -85.623 bonds (distance) P-C4' energy: -79.912 flat angles C4'-P-C4' energy: -93.815 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: -137.972 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1535.465174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.265174 (E_RNA) where: Base-Base interactions energy: -896.498 where: short stacking energy: -430.424 Base-Backbone interact. energy: -0.955 local terms energy: -441.811989 where: bonds (distance) C4'-P energy: -82.317 bonds (distance) P-C4' energy: -72.592 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -64.741 tors. eta vs tors. theta energy: -132.041 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1494.529927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.529927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.329927 (E_RNA) where: Base-Base interactions energy: -841.497 where: short stacking energy: -394.611 Base-Backbone interact. energy: -0.778 local terms energy: -456.055069 where: bonds (distance) C4'-P energy: -80.727 bonds (distance) P-C4' energy: -79.687 flat angles C4'-P-C4' energy: -103.539 flat angles P-C4'-P energy: -73.461 tors. eta vs tors. theta energy: -118.642 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1447.351421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.351421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.551421 (E_RNA) where: Base-Base interactions energy: -851.194 where: short stacking energy: -378.394 Base-Backbone interact. energy: 0.044 local terms energy: -405.401789 where: bonds (distance) C4'-P energy: -76.426 bonds (distance) P-C4' energy: -68.441 flat angles C4'-P-C4' energy: -89.558 flat angles P-C4'-P energy: -57.429 tors. eta vs tors. theta energy: -113.547 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1332.708239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.708239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.908239 (E_RNA) where: Base-Base interactions energy: -759.110 where: short stacking energy: -332.828 Base-Backbone interact. energy: 0.815 local terms energy: -374.612828 where: bonds (distance) C4'-P energy: -71.067 bonds (distance) P-C4' energy: -70.820 flat angles C4'-P-C4' energy: -78.407 flat angles P-C4'-P energy: -55.453 tors. eta vs tors. theta energy: -98.866 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1290.999695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.999695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.399695 (E_RNA) where: Base-Base interactions energy: -776.297 where: short stacking energy: -338.725 Base-Backbone interact. energy: -1.125 local terms energy: -356.977869 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -77.593 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1043.126445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.326445 (E_RNA) where: Base-Base interactions energy: -557.241 where: short stacking energy: -266.270 Base-Backbone interact. energy: -0.786 local terms energy: -321.299478 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -89.209 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -952.375127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.375127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.375127 (E_RNA) where: Base-Base interactions energy: -498.103 where: short stacking energy: -224.554 Base-Backbone interact. energy: -0.051 local terms energy: -292.221338 where: bonds (distance) C4'-P energy: -64.213 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1710.254013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.254013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.054013 (E_RNA) where: Base-Base interactions energy: -1029.257 where: short stacking energy: -458.240 Base-Backbone interact. energy: -1.303 local terms energy: -501.493347 where: bonds (distance) C4'-P energy: -91.806 bonds (distance) P-C4' energy: -82.853 flat angles C4'-P-C4' energy: -105.210 flat angles P-C4'-P energy: -70.524 tors. eta vs tors. theta energy: -151.100 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1646.201855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.201855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.201855 (E_RNA) where: Base-Base interactions energy: -978.416 where: short stacking energy: -445.133 Base-Backbone interact. energy: -0.842 local terms energy: -468.943645 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -81.711 flat angles C4'-P-C4' energy: -94.049 flat angles P-C4'-P energy: -71.792 tors. eta vs tors. theta energy: -143.674 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1592.038089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.038089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.838089 (E_RNA) where: Base-Base interactions energy: -944.522 where: short stacking energy: -440.057 Base-Backbone interact. energy: 0.434 local terms energy: -451.749171 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -77.414 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -70.966 tors. eta vs tors. theta energy: -136.624 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1520.021013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.021013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.221013 (E_RNA) where: Base-Base interactions energy: -873.816 where: short stacking energy: -394.245 Base-Backbone interact. energy: 0.180 local terms energy: -446.585834 where: bonds (distance) C4'-P energy: -88.683 bonds (distance) P-C4' energy: -77.396 flat angles C4'-P-C4' energy: -94.560 flat angles P-C4'-P energy: -59.750 tors. eta vs tors. theta energy: -126.197 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1500.718609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.718609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.918609 (E_RNA) where: Base-Base interactions energy: -884.576 where: short stacking energy: -416.903 Base-Backbone interact. energy: 2.974 local terms energy: -428.316454 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -82.255 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -125.294 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1423.423608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.423608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.223608 (E_RNA) where: Base-Base interactions energy: -840.978 where: short stacking energy: -381.257 Base-Backbone interact. energy: -0.978 local terms energy: -385.266910 where: bonds (distance) C4'-P energy: -69.587 bonds (distance) P-C4' energy: -75.266 flat angles C4'-P-C4' energy: -83.404 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -104.512 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1346.022178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.022178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.622178 (E_RNA) where: Base-Base interactions energy: -773.320 where: short stacking energy: -359.540 Base-Backbone interact. energy: -1.520 local terms energy: -412.782822 where: bonds (distance) C4'-P energy: -70.843 bonds (distance) P-C4' energy: -76.043 flat angles C4'-P-C4' energy: -90.334 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -110.293 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1323.586080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.586080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.586080 (E_RNA) where: Base-Base interactions energy: -759.054 where: short stacking energy: -345.211 Base-Backbone interact. energy: 0.065 local terms energy: -366.596469 where: bonds (distance) C4'-P energy: -73.164 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -87.603 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -104.649 Dist. restrs. and SS energy: -198.000 (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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1019.991091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.991091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.591091 (E_RNA) where: Base-Base interactions energy: -526.232 where: short stacking energy: -256.634 Base-Backbone interact. energy: -0.824 local terms energy: -325.535333 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -74.690 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -964.150031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.150031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.950031 (E_RNA) where: Base-Base interactions energy: -500.280 where: short stacking energy: -236.375 Base-Backbone interact. energy: -2.064 local terms energy: -301.605527 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1699.734751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.734751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.734751 (E_RNA) where: Base-Base interactions energy: -1021.684 where: short stacking energy: -471.434 Base-Backbone interact. energy: -1.808 local terms energy: -496.243148 where: bonds (distance) C4'-P energy: -79.237 bonds (distance) P-C4' energy: -90.698 flat angles C4'-P-C4' energy: -104.006 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -158.708 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1669.628711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.628711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.028711 (E_RNA) where: Base-Base interactions energy: -981.722 where: short stacking energy: -462.037 Base-Backbone interact. energy: -0.743 local terms energy: -485.563458 where: bonds (distance) C4'-P energy: -81.772 bonds (distance) P-C4' energy: -88.594 flat angles C4'-P-C4' energy: -101.038 flat angles P-C4'-P energy: -69.518 tors. eta vs tors. theta energy: -144.641 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1599.962273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.962273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.362273 (E_RNA) where: Base-Base interactions energy: -951.859 where: short stacking energy: -439.862 Base-Backbone interact. energy: -0.172 local terms energy: -455.330664 where: bonds (distance) C4'-P energy: -79.476 bonds (distance) P-C4' energy: -84.772 flat angles C4'-P-C4' energy: -91.750 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -138.513 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1538.790345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.790345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.990345 (E_RNA) where: Base-Base interactions energy: -892.012 where: short stacking energy: -422.883 Base-Backbone interact. energy: 0.284 local terms energy: -447.262055 where: bonds (distance) C4'-P energy: -87.717 bonds (distance) P-C4' energy: -76.492 flat angles C4'-P-C4' energy: -88.145 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -138.325 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1493.362639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.362639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.162639 (E_RNA) where: Base-Base interactions energy: -864.953 where: short stacking energy: -404.741 Base-Backbone interact. energy: -0.581 local terms energy: -431.628000 where: bonds (distance) C4'-P energy: -82.275 bonds (distance) P-C4' energy: -81.291 flat angles C4'-P-C4' energy: -92.652 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -121.227 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1401.235904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.235904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.235904 (E_RNA) where: Base-Base interactions energy: -833.453 where: short stacking energy: -374.707 Base-Backbone interact. energy: -1.108 local terms energy: -377.674672 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -86.516 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -108.444 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1373.421858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.421858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.021858 (E_RNA) where: Base-Base interactions energy: -808.503 where: short stacking energy: -372.459 Base-Backbone interact. energy: -1.029 local terms energy: -405.489678 where: bonds (distance) C4'-P energy: -81.215 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -57.972 tors. eta vs tors. theta energy: -113.299 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1325.167005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.167005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.967005 (E_RNA) where: Base-Base interactions energy: -744.769 where: short stacking energy: -347.526 Base-Backbone interact. energy: -0.541 local terms energy: -383.657323 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -75.946 flat angles C4'-P-C4' energy: -82.186 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -113.303 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -993.925139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.925139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.325139 (E_RNA) where: Base-Base interactions energy: -540.192 where: short stacking energy: -267.042 Base-Backbone interact. energy: 3.829 local terms energy: -300.961839 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -919.773093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.773093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.173093 (E_RNA) where: Base-Base interactions energy: -500.582 where: short stacking energy: -221.272 Base-Backbone interact. energy: -2.077 local terms energy: -260.513931 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -74.700 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1702.702173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.702173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.902173 (E_RNA) where: Base-Base interactions energy: -1035.297 where: short stacking energy: -491.059 Base-Backbone interact. energy: -0.777 local terms energy: -493.827870 where: bonds (distance) C4'-P energy: -91.548 bonds (distance) P-C4' energy: -80.600 flat angles C4'-P-C4' energy: -103.848 flat angles P-C4'-P energy: -66.892 tors. eta vs tors. theta energy: -150.939 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1681.208962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.208962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.408962 (E_RNA) where: Base-Base interactions energy: -985.421 where: short stacking energy: -450.732 Base-Backbone interact. energy: -1.420 local terms energy: -494.568088 where: bonds (distance) C4'-P energy: -82.967 bonds (distance) P-C4' energy: -92.570 flat angles C4'-P-C4' energy: -96.811 flat angles P-C4'-P energy: -72.181 tors. eta vs tors. theta energy: -150.038 Dist. restrs. and SS energy: -199.800 (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: 492 Temperature: 1.000000 Total energy: -1589.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.254996 (E_RNA) where: Base-Base interactions energy: -932.294 where: short stacking energy: -433.809 Base-Backbone interact. energy: -1.701 local terms energy: -457.259909 where: bonds (distance) C4'-P energy: -87.770 bonds (distance) P-C4' energy: -86.392 flat angles C4'-P-C4' energy: -89.991 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -133.106 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1540.096112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.496112 (E_RNA) where: Base-Base interactions energy: -915.691 where: short stacking energy: -426.037 Base-Backbone interact. energy: -0.965 local terms energy: -430.840175 where: bonds (distance) C4'-P energy: -71.420 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -92.585 flat angles P-C4'-P energy: -55.658 tors. eta vs tors. theta energy: -135.162 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1498.315337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.315337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.715337 (E_RNA) where: Base-Base interactions energy: -873.291 where: short stacking energy: -409.879 Base-Backbone interact. energy: 2.494 local terms energy: -425.918666 where: bonds (distance) C4'-P energy: -78.477 bonds (distance) P-C4' energy: -76.840 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -58.893 tors. eta vs tors. theta energy: -126.098 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1414.250104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.250104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.450104 (E_RNA) where: Base-Base interactions energy: -810.069 where: short stacking energy: -370.190 Base-Backbone interact. energy: 1.505 local terms energy: -405.885706 where: bonds (distance) C4'-P energy: -79.800 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -83.513 flat angles P-C4'-P energy: -59.515 tors. eta vs tors. theta energy: -112.846 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1354.944724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.944724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.144724 (E_RNA) where: Base-Base interactions energy: -790.604 where: short stacking energy: -351.909 Base-Backbone interact. energy: -0.859 local terms energy: -399.682070 where: bonds (distance) C4'-P energy: -73.672 bonds (distance) P-C4' energy: -72.499 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -70.196 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1348.250425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.250425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.850425 (E_RNA) where: Base-Base interactions energy: -788.774 where: short stacking energy: -352.199 Base-Backbone interact. energy: 3.937 local terms energy: -369.012889 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -73.249 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -64.990 tors. eta vs tors. theta energy: -99.195 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -979.442465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.442465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.642465 (E_RNA) where: Base-Base interactions energy: -498.118 where: short stacking energy: -216.980 Base-Backbone interact. energy: -0.161 local terms energy: -317.363900 where: bonds (distance) C4'-P energy: -81.711 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -904.248823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.248823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.448823 (E_RNA) where: Base-Base interactions energy: -473.531 where: short stacking energy: -222.777 Base-Backbone interact. energy: -0.631 local terms energy: -284.287622 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: -145.800 (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: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1706.913620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.913620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.513620 (E_RNA) where: Base-Base interactions energy: -1032.097 where: short stacking energy: -467.674 Base-Backbone interact. energy: 0.938 local terms energy: -499.354733 where: bonds (distance) C4'-P energy: -94.845 bonds (distance) P-C4' energy: -84.865 flat angles C4'-P-C4' energy: -100.452 flat angles P-C4'-P energy: -70.092 tors. eta vs tors. theta energy: -149.101 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1650.308422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.308422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.308422 (E_RNA) where: Base-Base interactions energy: -979.346 where: short stacking energy: -443.905 Base-Backbone interact. energy: -0.622 local terms energy: -472.340241 where: bonds (distance) C4'-P energy: -78.302 bonds (distance) P-C4' energy: -87.222 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -144.735 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1569.729872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.729872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.129872 (E_RNA) where: Base-Base interactions energy: -934.518 where: short stacking energy: -425.649 Base-Backbone interact. energy: -1.030 local terms energy: -441.582007 where: bonds (distance) C4'-P energy: -75.353 bonds (distance) P-C4' energy: -78.790 flat angles C4'-P-C4' energy: -93.982 flat angles P-C4'-P energy: -62.294 tors. eta vs tors. theta energy: -131.163 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1522.841417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.841417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.841417 (E_RNA) where: Base-Base interactions energy: -894.032 where: short stacking energy: -418.288 Base-Backbone interact. energy: -0.620 local terms energy: -430.189217 where: bonds (distance) C4'-P energy: -74.942 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -90.175 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -133.808 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1508.456612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.456612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.856612 (E_RNA) where: Base-Base interactions energy: -897.951 where: short stacking energy: -420.934 Base-Backbone interact. energy: -1.278 local terms energy: -416.627047 where: bonds (distance) C4'-P energy: -82.109 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -93.150 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -116.954 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1464.956178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.956178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.556178 (E_RNA) where: Base-Base interactions energy: -843.244 where: short stacking energy: -396.275 Base-Backbone interact. energy: -1.048 local terms energy: -426.263845 where: bonds (distance) C4'-P energy: -82.382 bonds (distance) P-C4' energy: -84.419 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -129.104 Dist. restrs. and SS energy: -194.400 (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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1335.851015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.851015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.051015 (E_RNA) where: Base-Base interactions energy: -772.614 where: short stacking energy: -347.017 Base-Backbone interact. energy: -0.473 local terms energy: -407.963762 where: bonds (distance) C4'-P energy: -78.035 bonds (distance) P-C4' energy: -88.314 flat angles C4'-P-C4' energy: -85.321 flat angles P-C4'-P energy: -54.485 tors. eta vs tors. theta energy: -101.809 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1324.412497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.412497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.412497 (E_RNA) where: Base-Base interactions energy: -740.624 where: short stacking energy: -313.666 Base-Backbone interact. energy: -1.364 local terms energy: -384.424333 where: bonds (distance) C4'-P energy: -71.155 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -97.302 flat angles P-C4'-P energy: -52.926 tors. eta vs tors. theta energy: -95.609 Dist. restrs. and SS energy: -198.000 (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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1016.513695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.513695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.913695 (E_RNA) where: Base-Base interactions energy: -518.504 where: short stacking energy: -254.129 Base-Backbone interact. energy: -1.914 local terms energy: -339.495744 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -78.140 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -51.419 tors. eta vs tors. theta energy: -72.404 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -970.975314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.975314 (E_RNA) where: Base-Base interactions energy: -517.905 where: short stacking energy: -232.317 Base-Backbone interact. energy: -0.949 local terms energy: -281.121559 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -75.878 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1715.346754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.346754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.346754 (E_RNA) where: Base-Base interactions energy: -1034.126 where: short stacking energy: -471.421 Base-Backbone interact. energy: -0.775 local terms energy: -500.445428 where: bonds (distance) C4'-P energy: -77.367 bonds (distance) P-C4' energy: -90.147 flat angles C4'-P-C4' energy: -104.200 flat angles P-C4'-P energy: -79.633 tors. eta vs tors. theta energy: -149.097 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1666.903536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.903536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.303536 (E_RNA) where: Base-Base interactions energy: -969.066 where: short stacking energy: -445.508 Base-Backbone interact. energy: -0.454 local terms energy: -495.782921 where: bonds (distance) C4'-P energy: -88.168 bonds (distance) P-C4' energy: -87.846 flat angles C4'-P-C4' energy: -99.553 flat angles P-C4'-P energy: -79.000 tors. eta vs tors. theta energy: -141.216 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1558.640551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.640551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.040551 (E_RNA) where: Base-Base interactions energy: -910.712 where: short stacking energy: -442.336 Base-Backbone interact. energy: -0.569 local terms energy: -454.759262 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -81.756 flat angles C4'-P-C4' energy: -97.130 flat angles P-C4'-P energy: -64.147 tors. eta vs tors. theta energy: -133.351 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1528.384986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.384986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.384986 (E_RNA) where: Base-Base interactions energy: -898.273 where: short stacking energy: -410.594 Base-Backbone interact. energy: -0.689 local terms energy: -440.422608 where: bonds (distance) C4'-P energy: -75.661 bonds (distance) P-C4' energy: -78.430 flat angles C4'-P-C4' energy: -101.405 flat angles P-C4'-P energy: -60.598 tors. eta vs tors. theta energy: -124.330 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1504.535794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.535794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.335794 (E_RNA) where: Base-Base interactions energy: -882.025 where: short stacking energy: -408.858 Base-Backbone interact. energy: -2.036 local terms energy: -424.274267 where: bonds (distance) C4'-P energy: -73.844 bonds (distance) P-C4' energy: -83.973 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -129.502 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1425.073969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.073969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.673969 (E_RNA) where: Base-Base interactions energy: -810.232 where: short stacking energy: -369.346 Base-Backbone interact. energy: -0.945 local terms energy: -419.496411 where: bonds (distance) C4'-P energy: -77.763 bonds (distance) P-C4' energy: -80.886 flat angles C4'-P-C4' energy: -87.626 flat angles P-C4'-P energy: -62.535 tors. eta vs tors. theta energy: -110.685 Dist. restrs. and SS energy: -194.400 (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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1326.573653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.573653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.373653 (E_RNA) where: Base-Base interactions energy: -761.819 where: short stacking energy: -348.758 Base-Backbone interact. energy: -0.810 local terms energy: -367.744795 where: bonds (distance) C4'-P energy: -73.878 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -87.775 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -94.559 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1294.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.281244 (E_RNA) where: Base-Base interactions energy: -765.836 where: short stacking energy: -336.565 Base-Backbone interact. energy: -1.239 local terms energy: -374.206153 where: bonds (distance) C4'-P energy: -82.252 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -80.439 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -96.186 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -997.395075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.395075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.995075 (E_RNA) where: Base-Base interactions energy: -528.815 where: short stacking energy: -251.132 Base-Backbone interact. energy: -0.108 local terms energy: -310.072766 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -72.762 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -966.700831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.700831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.900831 (E_RNA) where: Base-Base interactions energy: -514.810 where: short stacking energy: -232.123 Base-Backbone interact. energy: 5.352 local terms energy: -293.443408 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -91.917 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1710.221153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.221153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.021153 (E_RNA) where: Base-Base interactions energy: -1040.823 where: short stacking energy: -486.990 Base-Backbone interact. energy: 3.102 local terms energy: -494.300271 where: bonds (distance) C4'-P energy: -80.392 bonds (distance) P-C4' energy: -88.782 flat angles C4'-P-C4' energy: -106.511 flat angles P-C4'-P energy: -66.387 tors. eta vs tors. theta energy: -152.228 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1646.496954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.496954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.496954 (E_RNA) where: Base-Base interactions energy: -964.930 where: short stacking energy: -472.435 Base-Backbone interact. energy: -1.059 local terms energy: -482.507711 where: bonds (distance) C4'-P energy: -83.210 bonds (distance) P-C4' energy: -77.375 flat angles C4'-P-C4' energy: -104.331 flat angles P-C4'-P energy: -73.418 tors. eta vs tors. theta energy: -144.174 Dist. restrs. and SS energy: -198.000 (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: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1584.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.415719 (E_RNA) where: Base-Base interactions energy: -926.072 where: short stacking energy: -418.571 Base-Backbone interact. energy: -0.890 local terms energy: -461.453682 where: bonds (distance) C4'-P energy: -81.914 bonds (distance) P-C4' energy: -87.587 flat angles C4'-P-C4' energy: -96.304 flat angles P-C4'-P energy: -67.312 tors. eta vs tors. theta energy: -128.337 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1523.788330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.788330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.388330 (E_RNA) where: Base-Base interactions energy: -883.380 where: short stacking energy: -419.650 Base-Backbone interact. energy: -1.428 local terms energy: -444.579977 where: bonds (distance) C4'-P energy: -84.521 bonds (distance) P-C4' energy: -70.130 flat angles C4'-P-C4' energy: -93.688 flat angles P-C4'-P energy: -63.706 tors. eta vs tors. theta energy: -132.534 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1492.124333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.124333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.524333 (E_RNA) where: Base-Base interactions energy: -888.011 where: short stacking energy: -397.328 Base-Backbone interact. energy: 3.014 local terms energy: -405.527407 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -98.469 flat angles P-C4'-P energy: -59.856 tors. eta vs tors. theta energy: -117.218 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1490.527063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.527063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.327063 (E_RNA) where: Base-Base interactions energy: -861.544 where: short stacking energy: -405.606 Base-Backbone interact. energy: -0.482 local terms energy: -432.301352 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -79.047 flat angles C4'-P-C4' energy: -101.308 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -118.204 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1365.210902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.210902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.010902 (E_RNA) where: Base-Base interactions energy: -798.977 where: short stacking energy: -376.213 Base-Backbone interact. energy: -1.001 local terms energy: -369.032786 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -75.134 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -104.028 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1311.497129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.297129 (E_RNA) where: Base-Base interactions energy: -773.786 where: short stacking energy: -356.883 Base-Backbone interact. energy: -0.945 local terms energy: -376.565913 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -94.457 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1006.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.857322 (E_RNA) where: Base-Base interactions energy: -548.690 where: short stacking energy: -260.120 Base-Backbone interact. energy: -1.294 local terms energy: -299.873033 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1006.963290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.963290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.563290 (E_RNA) where: Base-Base interactions energy: -538.815 where: short stacking energy: -234.082 Base-Backbone interact. energy: -0.414 local terms energy: -300.335116 where: bonds (distance) C4'-P energy: -75.861 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1691.060540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.060540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.460540 (E_RNA) where: Base-Base interactions energy: -1022.654 where: short stacking energy: -452.990 Base-Backbone interact. energy: -1.601 local terms energy: -492.205939 where: bonds (distance) C4'-P energy: -81.622 bonds (distance) P-C4' energy: -87.845 flat angles C4'-P-C4' energy: -97.632 flat angles P-C4'-P energy: -70.986 tors. eta vs tors. theta energy: -154.120 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1658.168176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.168176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.168176 (E_RNA) where: Base-Base interactions energy: -993.735 where: short stacking energy: -469.121 Base-Backbone interact. energy: 0.060 local terms energy: -475.493361 where: bonds (distance) C4'-P energy: -76.161 bonds (distance) P-C4' energy: -91.757 flat angles C4'-P-C4' energy: -99.752 flat angles P-C4'-P energy: -62.024 tors. eta vs tors. theta energy: -145.799 Dist. restrs. and SS energy: -189.000 (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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1595.126695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.126695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.326695 (E_RNA) where: Base-Base interactions energy: -948.122 where: short stacking energy: -426.026 Base-Backbone interact. energy: -2.038 local terms energy: -454.166327 where: bonds (distance) C4'-P energy: -81.512 bonds (distance) P-C4' energy: -77.990 flat angles C4'-P-C4' energy: -106.049 flat angles P-C4'-P energy: -53.558 tors. eta vs tors. theta energy: -135.056 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1544.019299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.019299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.619299 (E_RNA) where: Base-Base interactions energy: -933.789 where: short stacking energy: -437.755 Base-Backbone interact. energy: -1.086 local terms energy: -414.744849 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -70.346 flat angles C4'-P-C4' energy: -86.892 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -140.568 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1516.154475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.154475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.954475 (E_RNA) where: Base-Base interactions energy: -898.732 where: short stacking energy: -396.310 Base-Backbone interact. energy: -0.472 local terms energy: -420.749920 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -72.986 flat angles C4'-P-C4' energy: -93.865 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -128.953 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1452.940483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.940483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.140483 (E_RNA) where: Base-Base interactions energy: -844.920 where: short stacking energy: -384.289 Base-Backbone interact. energy: -0.584 local terms energy: -416.636638 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -73.289 flat angles C4'-P-C4' energy: -87.225 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -114.871 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1419.725606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.725606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.125606 (E_RNA) where: Base-Base interactions energy: -805.028 where: short stacking energy: -357.127 Base-Backbone interact. energy: -2.364 local terms energy: -419.733598 where: bonds (distance) C4'-P energy: -78.673 bonds (distance) P-C4' energy: -84.239 flat angles C4'-P-C4' energy: -94.502 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -112.360 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1310.743903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.743903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.343903 (E_RNA) where: Base-Base interactions energy: -787.498 where: short stacking energy: -351.977 Base-Backbone interact. energy: 1.744 local terms energy: -366.590111 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -110.552 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1036.983253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.983253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.783253 (E_RNA) where: Base-Base interactions energy: -553.479 where: short stacking energy: -232.957 Base-Backbone interact. energy: -1.460 local terms energy: -312.844241 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -994.066774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.066774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.866774 (E_RNA) where: Base-Base interactions energy: -538.841 where: short stacking energy: -248.182 Base-Backbone interact. energy: -0.175 local terms energy: -303.850550 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -78.640 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1709.006032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.006032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.606032 (E_RNA) where: Base-Base interactions energy: -1031.338 where: short stacking energy: -473.735 Base-Backbone interact. energy: -2.716 local terms energy: -498.551541 where: bonds (distance) C4'-P energy: -89.449 bonds (distance) P-C4' energy: -85.030 flat angles C4'-P-C4' energy: -104.574 flat angles P-C4'-P energy: -74.383 tors. eta vs tors. theta energy: -145.115 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1651.492594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.492594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.892594 (E_RNA) where: Base-Base interactions energy: -999.984 where: short stacking energy: -466.136 Base-Backbone interact. energy: -1.153 local terms energy: -448.755654 where: bonds (distance) C4'-P energy: -75.394 bonds (distance) P-C4' energy: -81.250 flat angles C4'-P-C4' energy: -97.219 flat angles P-C4'-P energy: -61.262 tors. eta vs tors. theta energy: -133.631 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1586.059992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.059992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.059992 (E_RNA) where: Base-Base interactions energy: -920.618 where: short stacking energy: -425.152 Base-Backbone interact. energy: 0.512 local terms energy: -467.953872 where: bonds (distance) C4'-P energy: -87.855 bonds (distance) P-C4' energy: -89.098 flat angles C4'-P-C4' energy: -94.436 flat angles P-C4'-P energy: -61.226 tors. eta vs tors. theta energy: -135.339 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1550.808594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.808594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.808594 (E_RNA) where: Base-Base interactions energy: -900.593 where: short stacking energy: -414.226 Base-Backbone interact. energy: 0.124 local terms energy: -452.339696 where: bonds (distance) C4'-P energy: -81.357 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -100.862 flat angles P-C4'-P energy: -72.698 tors. eta vs tors. theta energy: -132.544 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1497.427764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.427764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.427764 (E_RNA) where: Base-Base interactions energy: -868.919 where: short stacking energy: -405.972 Base-Backbone interact. energy: 4.906 local terms energy: -444.414975 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -88.974 flat angles C4'-P-C4' energy: -89.813 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -124.441 Dist. restrs. and SS energy: -189.000 (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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1436.316207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.316207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.116207 (E_RNA) where: Base-Base interactions energy: -847.174 where: short stacking energy: -373.326 Base-Backbone interact. energy: -1.090 local terms energy: -391.851435 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -72.937 flat angles C4'-P-C4' energy: -92.138 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -102.741 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1367.356281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.356281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.556281 (E_RNA) where: Base-Base interactions energy: -789.212 where: short stacking energy: -352.687 Base-Backbone interact. energy: 0.013 local terms energy: -378.357214 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -78.505 flat angles C4'-P-C4' energy: -83.059 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -101.230 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1320.088396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.088396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.888396 (E_RNA) where: Base-Base interactions energy: -770.151 where: short stacking energy: -334.893 Base-Backbone interact. energy: 0.516 local terms energy: -390.253445 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -74.648 flat angles C4'-P-C4' energy: -86.340 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -103.575 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1051.121010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.121010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.321010 (E_RNA) where: Base-Base interactions energy: -578.897 where: short stacking energy: -237.926 Base-Backbone interact. energy: 1.804 local terms energy: -301.228142 where: bonds (distance) C4'-P energy: -72.736 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: -172.800 (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: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -984.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.343686 (E_RNA) where: Base-Base interactions energy: -502.581 where: short stacking energy: -232.801 Base-Backbone interact. energy: -1.063 local terms energy: -324.700023 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -59.208 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1687.162759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.162759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.562759 (E_RNA) where: Base-Base interactions energy: -1004.623 where: short stacking energy: -456.646 Base-Backbone interact. energy: -0.334 local terms energy: -480.604845 where: bonds (distance) C4'-P energy: -85.955 bonds (distance) P-C4' energy: -84.622 flat angles C4'-P-C4' energy: -94.523 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -145.490 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1674.500790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.500790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.100790 (E_RNA) where: Base-Base interactions energy: -1030.985 where: short stacking energy: -468.369 Base-Backbone interact. energy: -0.354 local terms energy: -466.761008 where: bonds (distance) C4'-P energy: -87.058 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -93.841 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -150.120 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1596.482367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.482367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.482367 (E_RNA) where: Base-Base interactions energy: -953.211 where: short stacking energy: -442.373 Base-Backbone interact. energy: 1.843 local terms energy: -447.113675 where: bonds (distance) C4'-P energy: -78.171 bonds (distance) P-C4' energy: -80.470 flat angles C4'-P-C4' energy: -93.700 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -134.376 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1560.712534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.712534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.712534 (E_RNA) where: Base-Base interactions energy: -924.777 where: short stacking energy: -417.429 Base-Backbone interact. energy: -1.830 local terms energy: -436.105416 where: bonds (distance) C4'-P energy: -81.794 bonds (distance) P-C4' energy: -76.608 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -57.524 tors. eta vs tors. theta energy: -127.857 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1530.908385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.908385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.508385 (E_RNA) where: Base-Base interactions energy: -898.318 where: short stacking energy: -419.152 Base-Backbone interact. energy: -0.138 local terms energy: -438.052185 where: bonds (distance) C4'-P energy: -72.541 bonds (distance) P-C4' energy: -77.896 flat angles C4'-P-C4' energy: -99.364 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -131.421 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1443.750939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.750939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.150939 (E_RNA) where: Base-Base interactions energy: -832.875 where: short stacking energy: -379.442 Base-Backbone interact. energy: -1.754 local terms energy: -416.522167 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -82.600 flat angles C4'-P-C4' energy: -83.537 flat angles P-C4'-P energy: -60.654 tors. eta vs tors. theta energy: -114.565 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1344.992063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.992063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.192063 (E_RNA) where: Base-Base interactions energy: -766.306 where: short stacking energy: -333.490 Base-Backbone interact. energy: 0.753 local terms energy: -388.638526 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -85.190 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -108.137 Dist. restrs. and SS energy: -190.800 (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: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1342.055189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.055189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.855189 (E_RNA) where: Base-Base interactions energy: -798.751 where: short stacking energy: -369.785 Base-Backbone interact. energy: 0.794 local terms energy: -383.897762 where: bonds (distance) C4'-P energy: -72.746 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -78.794 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -97.792 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1053.215416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.215416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.415416 (E_RNA) where: Base-Base interactions energy: -570.748 where: short stacking energy: -278.263 Base-Backbone interact. energy: 0.008 local terms energy: -318.675902 where: bonds (distance) C4'-P energy: -73.606 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -83.246 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -980.603904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.603904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.603904 (E_RNA) where: Base-Base interactions energy: -503.098 where: short stacking energy: -238.764 Base-Backbone interact. energy: 0.575 local terms energy: -325.080900 where: bonds (distance) C4'-P energy: -73.718 bonds (distance) P-C4' energy: -78.180 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1687.644453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.644453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.644453 (E_RNA) where: Base-Base interactions energy: -1006.829 where: short stacking energy: -475.835 Base-Backbone interact. energy: -0.662 local terms energy: -482.153563 where: bonds (distance) C4'-P energy: -83.919 bonds (distance) P-C4' energy: -89.955 flat angles C4'-P-C4' energy: -103.858 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -141.343 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1664.939947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.939947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.339947 (E_RNA) where: Base-Base interactions energy: -1009.227 where: short stacking energy: -457.290 Base-Backbone interact. energy: 1.227 local terms energy: -482.339291 where: bonds (distance) C4'-P energy: -92.144 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -97.442 flat angles P-C4'-P energy: -66.488 tors. eta vs tors. theta energy: -145.946 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1603.882776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.882776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.282776 (E_RNA) where: Base-Base interactions energy: -925.742 where: short stacking energy: -442.999 Base-Backbone interact. energy: -0.764 local terms energy: -475.776858 where: bonds (distance) C4'-P energy: -90.481 bonds (distance) P-C4' energy: -84.361 flat angles C4'-P-C4' energy: -91.373 flat angles P-C4'-P energy: -74.045 tors. eta vs tors. theta energy: -135.516 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1550.745554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.745554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.145554 (E_RNA) where: Base-Base interactions energy: -935.383 where: short stacking energy: -421.259 Base-Backbone interact. energy: -0.504 local terms energy: -422.258838 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -84.433 flat angles C4'-P-C4' energy: -87.432 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -124.540 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1499.982356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.982356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.782356 (E_RNA) where: Base-Base interactions energy: -883.363 where: short stacking energy: -398.363 Base-Backbone interact. energy: -2.029 local terms energy: -418.390725 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -82.713 flat angles C4'-P-C4' energy: -91.014 flat angles P-C4'-P energy: -61.423 tors. eta vs tors. theta energy: -114.617 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1419.764342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.764342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.964342 (E_RNA) where: Base-Base interactions energy: -809.547 where: short stacking energy: -364.812 Base-Backbone interact. energy: -1.344 local terms energy: -409.072829 where: bonds (distance) C4'-P energy: -78.700 bonds (distance) P-C4' energy: -76.023 flat angles C4'-P-C4' energy: -88.999 flat angles P-C4'-P energy: -53.830 tors. eta vs tors. theta energy: -111.520 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1369.094229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.094229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.894229 (E_RNA) where: Base-Base interactions energy: -779.226 where: short stacking energy: -357.829 Base-Backbone interact. energy: -0.458 local terms energy: -393.210737 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -73.301 flat angles C4'-P-C4' energy: -82.271 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -108.563 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1285.431472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.431472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.031472 (E_RNA) where: Base-Base interactions energy: -777.520 where: short stacking energy: -346.030 Base-Backbone interact. energy: -0.416 local terms energy: -349.096331 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -94.698 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -997.170458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.170458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.170458 (E_RNA) where: Base-Base interactions energy: -523.756 where: short stacking energy: -238.140 Base-Backbone interact. energy: -1.779 local terms energy: -309.636066 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -75.155 flat angles C4'-P-C4' energy: -77.645 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -940.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.799119 (E_RNA) where: Base-Base interactions energy: -496.698 where: short stacking energy: -236.970 Base-Backbone interact. energy: -0.090 local terms energy: -296.010873 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -70.644 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1678.682652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.682652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.082652 (E_RNA) where: Base-Base interactions energy: -989.739 where: short stacking energy: -473.811 Base-Backbone interact. energy: -0.349 local terms energy: -495.994985 where: bonds (distance) C4'-P energy: -89.428 bonds (distance) P-C4' energy: -82.508 flat angles C4'-P-C4' energy: -96.548 flat angles P-C4'-P energy: -79.955 tors. eta vs tors. theta energy: -147.556 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1646.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.619928 (E_RNA) where: Base-Base interactions energy: -1015.853 where: short stacking energy: -446.421 Base-Backbone interact. energy: -1.587 local terms energy: -458.180845 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -71.611 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -78.527 tors. eta vs tors. theta energy: -143.434 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1577.788013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.788013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.588013 (E_RNA) where: Base-Base interactions energy: -940.671 where: short stacking energy: -430.752 Base-Backbone interact. energy: 0.432 local terms energy: -441.349759 where: bonds (distance) C4'-P energy: -78.047 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -96.690 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -128.459 Dist. restrs. and SS energy: -196.200 (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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1570.367975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.367975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.367975 (E_RNA) where: Base-Base interactions energy: -935.077 where: short stacking energy: -444.409 Base-Backbone interact. energy: -2.276 local terms energy: -435.015123 where: bonds (distance) C4'-P energy: -73.099 bonds (distance) P-C4' energy: -75.511 flat angles C4'-P-C4' energy: -82.887 flat angles P-C4'-P energy: -67.114 tors. eta vs tors. theta energy: -136.404 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1487.536357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.536357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.936357 (E_RNA) where: Base-Base interactions energy: -886.574 where: short stacking energy: -407.404 Base-Backbone interact. energy: -1.693 local terms energy: -406.669589 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -79.945 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -121.111 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1349.779608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.979608 (E_RNA) where: Base-Base interactions energy: -783.870 where: short stacking energy: -354.740 Base-Backbone interact. energy: -0.404 local terms energy: -374.706227 where: bonds (distance) C4'-P energy: -72.739 bonds (distance) P-C4' energy: -78.239 flat angles C4'-P-C4' energy: -74.839 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -91.896 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1347.281788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.281788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.681788 (E_RNA) where: Base-Base interactions energy: -802.507 where: short stacking energy: -356.986 Base-Backbone interact. energy: 2.050 local terms energy: -381.224320 where: bonds (distance) C4'-P energy: -72.536 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -84.165 flat angles P-C4'-P energy: -68.762 tors. eta vs tors. theta energy: -96.947 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1340.855529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.855529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.255529 (E_RNA) where: Base-Base interactions energy: -762.962 where: short stacking energy: -359.606 Base-Backbone interact. energy: -0.352 local terms energy: -384.941857 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -76.387 flat angles C4'-P-C4' energy: -85.698 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -100.660 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1024.499839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.499839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.499839 (E_RNA) where: Base-Base interactions energy: -534.580 where: short stacking energy: -251.494 Base-Backbone interact. energy: -0.760 local terms energy: -327.159591 where: bonds (distance) C4'-P energy: -75.711 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -78.469 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -934.766775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.766775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.566775 (E_RNA) where: Base-Base interactions energy: -463.393 where: short stacking energy: -228.746 Base-Backbone interact. energy: 3.999 local terms energy: -324.172331 where: bonds (distance) C4'-P energy: -83.853 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1673.563725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.563725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.363725 (E_RNA) where: Base-Base interactions energy: -1020.093 where: short stacking energy: -479.459 Base-Backbone interact. energy: -1.272 local terms energy: -455.999314 where: bonds (distance) C4'-P energy: -72.438 bonds (distance) P-C4' energy: -77.564 flat angles C4'-P-C4' energy: -94.261 flat angles P-C4'-P energy: -63.163 tors. eta vs tors. theta energy: -148.573 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1665.509368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.509368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.309368 (E_RNA) where: Base-Base interactions energy: -1002.773 where: short stacking energy: -464.410 Base-Backbone interact. energy: 0.335 local terms energy: -484.871380 where: bonds (distance) C4'-P energy: -83.606 bonds (distance) P-C4' energy: -89.882 flat angles C4'-P-C4' energy: -95.101 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -151.132 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1562.193405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.193405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.393405 (E_RNA) where: Base-Base interactions energy: -913.812 where: short stacking energy: -430.693 Base-Backbone interact. energy: -1.507 local terms energy: -447.073747 where: bonds (distance) C4'-P energy: -91.997 bonds (distance) P-C4' energy: -74.364 flat angles C4'-P-C4' energy: -88.368 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -127.080 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1534.728324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.728324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.528324 (E_RNA) where: Base-Base interactions energy: -914.398 where: short stacking energy: -417.625 Base-Backbone interact. energy: -0.642 local terms energy: -423.487847 where: bonds (distance) C4'-P energy: -74.378 bonds (distance) P-C4' energy: -63.014 flat angles C4'-P-C4' energy: -89.337 flat angles P-C4'-P energy: -70.077 tors. eta vs tors. theta energy: -126.682 Dist. restrs. and SS energy: -196.200 (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: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1459.907235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.907235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.507235 (E_RNA) where: Base-Base interactions energy: -853.807 where: short stacking energy: -395.354 Base-Backbone interact. energy: 0.692 local terms energy: -412.392407 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -98.553 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -115.315 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1441.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.951596 (E_RNA) where: Base-Base interactions energy: -840.050 where: short stacking energy: -396.263 Base-Backbone interact. energy: -1.059 local terms energy: -403.842830 where: bonds (distance) C4'-P energy: -70.022 bonds (distance) P-C4' energy: -81.158 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -118.770 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1332.211671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.211671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.011671 (E_RNA) where: Base-Base interactions energy: -779.284 where: short stacking energy: -344.201 Base-Backbone interact. energy: -1.629 local terms energy: -391.099347 where: bonds (distance) C4'-P energy: -74.251 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -87.491 flat angles P-C4'-P energy: -63.880 tors. eta vs tors. theta energy: -95.970 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1334.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.614030 (E_RNA) where: Base-Base interactions energy: -757.667 where: short stacking energy: -343.617 Base-Backbone interact. energy: -0.678 local terms energy: -381.268843 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -85.552 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -106.111 Dist. restrs. and SS energy: -194.400 (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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -979.842923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.842923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.042923 (E_RNA) where: Base-Base interactions energy: -513.411 where: short stacking energy: -217.081 Base-Backbone interact. energy: -3.724 local terms energy: -298.908357 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -952.149398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.149398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.349398 (E_RNA) where: Base-Base interactions energy: -488.105 where: short stacking energy: -233.344 Base-Backbone interact. energy: -2.052 local terms energy: -307.191473 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -80.432 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 69850225 moves confirmed later: 76369734 all moves confirmed: 146219959 percent of confirmed moves: 18.277495 current total energy: -1611.816662 recalc. total energy: -1611.816662 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 62045250 moves confirmed later: 66496724 all moves confirmed: 128541974 percent of confirmed moves: 16.067747 current total energy: -1605.666911 recalc. total energy: -1605.666911 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 72330124 moves confirmed later: 79597706 all moves confirmed: 151927830 percent of confirmed moves: 18.990979 current total energy: -1452.480678 recalc. total energy: -1452.480678 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 82010521 moves confirmed later: 92427247 all moves confirmed: 174437768 percent of confirmed moves: 21.804721 current total energy: -1385.093709 recalc. total energy: -1385.093709 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 93643161 moves confirmed later: 107904963 all moves confirmed: 201548124 percent of confirmed moves: 25.193516 current total energy: -1350.791024 recalc. total energy: -1350.791024 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 72023351 moves confirmed later: 79264849 all moves confirmed: 151288200 percent of confirmed moves: 18.911025 current total energy: -1320.319295 recalc. total energy: -1320.319295 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 77566717 moves confirmed later: 86599518 all moves confirmed: 164166235 percent of confirmed moves: 20.520779 current total energy: -1212.817300 recalc. total energy: -1212.817300 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 83709889 moves confirmed later: 94747182 all moves confirmed: 178457071 percent of confirmed moves: 22.307134 current total energy: -1164.591038 recalc. total energy: -1164.591038 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 109387784 moves confirmed later: 128883117 all moves confirmed: 238270901 percent of confirmed moves: 29.783863 current total energy: -877.922317 recalc. total energy: -877.922317 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 109796373 moves confirmed later: 129649583 all moves confirmed: 239445956 percent of confirmed moves: 29.930744 current total energy: -830.995315 recalc. total energy: -830.995315 Time of doing 8000000 iterations: 23148.818 seconds